CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2566_m3 (672)

Formula H₂O

MW 18.02

InChIKey XLYOFNOQVPJJNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 3

Number_Heavy_Atoms 1

Number_Rings 0

Number_Bonds 2

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP -0.0643

PSA 9.23

MR 3.0478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.68873

PM7_Total_Energy_ev -322.67441

PM7_Electronic_Energy_ev -467.77939

PM7_Dipole_Debye 2.15972

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -12.031

PM7_LUMO_Energy_ev 3.968

PM7_COSMO_Area_square_ang 42.5

PM7_COSMO_Volue_cubic_ang 25.25

PM7_Electron_Affinity_ev -3.968

PM7_Ionization_Energy_ev 12.031

PM7_Energy_Gap_ev 15.999

PM7_Global_Hardness_ev 7.9995

PM7_Global_Softness_ev 0.12500781298831176

PM7_Chemical_Potential_ev -4.0315

PM7_Electronigativity_ev 4.0315

PM7_Back_Donation_Energy_ev -1.999875

PM7_Electrophilicity_ev 1.0158755078442403

OPENEYE_Name water

SMILES O

Canonical_SMILES O

InChI 1/H2O/h1H2

InChI_3D 1S/H2O/h1H2

AuxInfo 1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:;.5,0,0;-.25,-.433,0;

Duplicates ChEBI2566_m3;ChEBI2566_m4;ChEBI2566_m5;ChEBI2640_m2;ChEBI2640_m3;ChEBI2761_m4;ChEBI2761_m5;ChEBI2761_m6;ChEBI2911_m4;ChEBI2911_m5;ChEBI2911_m6;ChEBI2964_m3;ChEBI3395_m2;ChEBI3509_m2;ChEBI3509_m3;ChEBI3509_m4;ChEBI3509_m5;ChEBI3509_m6;ChEBI3514_m10;ChEBI3514_m11;ChEBI3514_m12;ChEBI3514_m13;ChEBI3514_m4;ChEBI3514_m8;ChEBI3514_m9;ChEBI3535_m2;ChEBI3566_m3;ChEBI3762_m4;ChEBI4026_m2;ChEBI4471_m3;ChEBI4496_m3;ChEBI4496_m4;ChEBI4762_m2;ChEBI5005_m4;ChEBI5005_m5;ChEBI5780_m10;ChEBI5780_m11;ChEBI5780_m12;ChEBI5780_m13;ChEBI5780_m9;ChEBI5957_m3;ChEBI6445_m3;ChEBI6445_m4;ChEBI6447_m3;ChEBI6503_m2;ChEBI6503_m3;ChEBI6537_m2;ChEBI6637_m2;ChEBI6637_m3;ChEBI6770_m2;ChEBI6770_m3;ChEBI6770_m4;ChEBI6899_m3;ChEBI7446_m3;ChEBI7774_m3;ChEBI7774_m4;ChEBI7810_m3;ChEBI7904_m3;ChEBI7904_m5;ChEBI7904_m6;ChEBI7904_m7;ChEBI7904_m8;ChEBI9179_m4;ChEBI9179_m5;ChEBI9217_m4;ChEBI9217_m5;ChEBI9217_m6;ChEBI9217_m7;ChEBI9217_m8;ChEBI9446_m4;ChEBI9446_m5;ChEBI9606_m3;ChEBI9978_m2;ChEBI18219_m2;ChEBI28148_m10;ChEBI28148_m11;ChEBI28148_m12;ChEBI28148_m13;ChEBI28148_m5;ChEBI28148_m6;ChEBI28148_m7;ChEBI28148_m8;ChEBI28148_m9;ChEBI29193;ChEBI29194;ChEBI29356;ChEBI29374;ChEBI29375;ChEBI29412_p7;ChEBI30115_m2;ChEBI30115_m3;ChEBI30115_m4;ChEBI30115_m5;ChEBI30115_m6;ChEBI30115_m7;ChEBI30176_m4;ChEBI30176_m5;ChEBI30176_m6;ChEBI30176_m7;ChEBI30176_m8;ChEBI30176_m9;ChEBI31161_m5;ChEBI31161_m6;ChEBI31161_m7;ChEBI31161_m8;ChEBI31193_m2;ChEBI31193_m3;ChEBI31202_m3;ChEBI31209_m2;ChEBI31209_m3;ChEBI31209_m4;ChEBI31228_m7;ChEBI31300_m2;ChEBI31318_m4;ChEBI31318_m5;ChEBI31332_m2;ChEBI31341_m2;ChEBI31341_m3;ChEBI31344_m2;ChEBI31350_m3;ChEBI31350_m4;ChEBI31350_m5;ChEBI31368_m4;ChEBI31404_m1;ChEBI31422_m3;ChEBI31440_m3;ChEBI31440_m4;ChEBI31440_m5;ChEBI31440_m6;ChEBI31440_m7;ChEBI31518_m1;ChEBI31520_m3;ChEBI31587_m2;ChEBI31587_m4;ChEBI31606_m1;ChEBI31606_m2;ChEBI31608_m4;ChEBI31608_m5;ChEBI31642_m2;ChEBI31786_m3;ChEBI31786_m4;ChEBI31795_m1;ChEBI31795_m2;ChEBI31795_m3;ChEBI31795_m6;ChEBI31795_m7;ChEBI31795_m8;ChEBI31795_m9;ChEBI31805_m2;ChEBI31822_m2;ChEBI31867_m3;ChEBI31867_m4;ChEBI31931_m2;ChEBI32001_m3;ChEBI32005_m2;ChEBI32005_m3;ChEBI32005_m4;ChEBI32006_m2;ChEBI32017_m3;ChEBI32035_m2;ChEBI32100_m3;ChEBI32100_m4;ChEBI32105_m3;ChEBI32105_m6;ChEBI32105_m7;ChEBI32108_m2;ChEBI32133_m3;ChEBI32133_m4;ChEBI32133_m5;ChEBI32133_m6;ChEBI32138_m3;ChEBI32138_m4;ChEBI32138_m5;ChEBI32141_m10;ChEBI32141_m11;ChEBI32141_m12;ChEBI32141_m13;ChEBI32141_m4;ChEBI32141_m5;ChEBI32141_m6;ChEBI32141_m7;ChEBI32141_m8;ChEBI32141_m9;ChEBI32142_m5;ChEBI32142_m6;ChEBI32145_m2;ChEBI32148_m1;ChEBI32148_m4;ChEBI32150_m3;ChEBI32150_m4;ChEBI32150_m5;ChEBI32150_m6;ChEBI32150_m7;ChEBI32169_m2;ChEBI32189_m2;ChEBI32230_m3;ChEBI32248_m3;ChEBI32265_m3;ChEBI32307_m2;ChEBI32312_m3;ChEBI32312_m4;ChEBI32312_m5;ChEBI32312_m6;ChEBI32312_m7;ChEBI32312_m8;ChEBI32312_m9;ChEBI32314_m3;ChEBI32583_m3;ChEBI32583_m4;ChEBI32584_m5;ChEBI32586_m11;ChEBI32586_m12;ChEBI32586_m13;ChEBI32586_m3;ChEBI32586_m4;ChEBI32586_m5;ChEBI32586_m6;ChEBI32586_m7;ChEBI32586_m8;ChEBI32586_m9;ChEBI32592_m2;ChEBI32592_m3;ChEBI33112_m2;ChEBI33112_m3;ChEBI33112_m4;ChEBI33806;ChEBI33811;ChEBI33813;ChEBI33815;ChEBI33818;ChEBI33819;ChEBI33979_m2;ChEBI33988_m2;ChEBI34546_m2;ChEBI34546_m3;ChEBI34615_m3;ChEBI34615_m4;ChEBI34615_m5;ChEBI34615_m6;ChEBI34615_m7;ChEBI34618_m2;ChEBI34618_m3;ChEBI34730_m6;ChEBI34810_m2;ChEBI34810_m3;ChEBI34836_m3;ChEBI34858_m3;ChEBI34858_m5;ChEBI34923_m2;ChEBI34951_m2;ChEBI34954_m3;ChEBI34978_m3;ChEBI35102_m2;ChEBI35102_m3;ChEBI35105_m2;ChEBI35105_m3;ChEBI35511_m2;ChEBI36385_m1;ChEBI36385_m2;ChEBI36385_m3;ChEBI36385_m4;ChEBI36385_m5;ChEBI36385_m6;ChEBI36932;ChEBI36933;ChEBI38888_m10;ChEBI38888_m11;ChEBI38888_m4;ChEBI38888_m5;ChEBI38888_m6;ChEBI38888_m7;ChEBI38888_m8;ChEBI38888_m9;ChEBI41981;ChEBI50162_m2;ChEBI50652_m6;ChEBI50652_m7;ChEBI50731_m4;ChEBI50731_m5;ChEBI50731_m6;ChEBI50731_m7;ChEBI50731_m8;ChEBI51025_m4;ChEBI51147_m4;ChEBI51176_m3;ChEBI51179_m3;ChEBI51254_m2;ChEBI51254_m3;ChEBI51254_m4;ChEBI51799_m2;ChEBI51919_m3;ChEBI52019_m3;ChEBI52040_m3;ChEBI52068_m3;ChEBI52251_m6;ChEBI52251_m7;ChEBI52715_m4;ChEBI52723_m4;ChEBI52723_m5;ChEBI52751_m10;ChEBI52751_m3;ChEBI52751_m4;ChEBI52751_m5;ChEBI52751_m6;ChEBI52751_m7;ChEBI52751_m8;ChEBI52751_m9;ChEBI52967_m2;ChEBI52967_m3;ChEBI52967_m4;ChEBI52967_m5;ChEBI52967_m6;ChEBI52967_m7;ChEBI52967_m8;ChEBI52967_m9;ChEBI53437_m3;ChEBI53437_m4;ChEBI53437_m5;ChEBI53437_m6;ChEBI53437_m7;ChEBI53437_m8;ChEBI53442_m10;ChEBI53442_m5;ChEBI53442_m6;ChEBI53442_m7;ChEBI53442_m8;ChEBI53442_m9;ChEBI53502_m3;ChEBI53502_m4;ChEBI53502_m5;ChEBI53502_m6;ChEBI53503_m4;ChEBI53503_m5;ChEBI53503_m6;ChEBI53503_m7;ChEBI53503_m8;ChEBI53503_m9;ChEBI53504_m3;ChEBI53504_m4;ChEBI53504_m5;ChEBI53504_m6;ChEBI53504_m7;ChEBI53504_m8;ChEBI53504_m9;ChEBI53542_m4;ChEBI53542_m5;ChEBI53542_m6;ChEBI53542_m7;ChEBI53542_m8;ChEBI53542_m9;ChEBI53667_m2;ChEBI53757_m1;ChEBI53757_m3;ChEBI53757_m4;ChEBI55348_m3;ChEBI55348_m4;ChEBI55348_m5;ChEBI58994_m2;ChEBI59164_m4;ChEBI59164_m5;ChEBI59176_m3;ChEBI59176_m4;ChEBI59176_m5;ChEBI59199

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2566_m3.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2566_m3.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2566_m3.sdf

Formula	H₂O
MW	18.02
InChIKey	XLYOFNOQVPJJNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	3
Number_Heavy_Atoms	1
Number_Rings	0
Number_Bonds	2
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	-0.0643
PSA	9.23
MR	3.0478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.68873
PM7_Total_Energy_ev	-322.67441
PM7_Electronic_Energy_ev	-467.77939
PM7_Dipole_Debye	2.15972
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-12.031
PM7_LUMO_Energy_ev	3.968
PM7_COSMO_Area_square_ang	42.5
PM7_COSMO_Volue_cubic_ang	25.25
PM7_Electron_Affinity_ev	-3.968
PM7_Ionization_Energy_ev	12.031
PM7_Energy_Gap_ev	15.999
PM7_Global_Hardness_ev	7.9995
PM7_Global_Softness_ev	0.12500781298831176
PM7_Chemical_Potential_ev	-4.0315
PM7_Electronigativity_ev	4.0315
PM7_Back_Donation_Energy_ev	-1.999875
PM7_Electrophilicity_ev	1.0158755078442403
OPENEYE_Name	water
SMILES	O
Canonical_SMILES	O
InChI	1/H2O/h1H2
InChI_3D	1S/H2O/h1H2
AuxInfo	1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:;.5,0,0;-.25,-.433,0;
Duplicates	ChEBI2566_m3;ChEBI2566_m4;ChEBI2566_m5;ChEBI2640_m2;ChEBI2640_m3;ChEBI2761_m4;ChEBI2761_m5;ChEBI2761_m6;ChEBI2911_m4;ChEBI2911_m5;ChEBI2911_m6;ChEBI2964_m3;ChEBI3395_m2;ChEBI3509_m2;ChEBI3509_m3;ChEBI3509_m4;ChEBI3509_m5;ChEBI3509_m6;ChEBI3514_m10;ChEBI3514_m11;ChEBI3514_m12;ChEBI3514_m13;ChEBI3514_m4;ChEBI3514_m8;ChEBI3514_m9;ChEBI3535_m2;ChEBI3566_m3;ChEBI3762_m4;ChEBI4026_m2;ChEBI4471_m3;ChEBI4496_m3;ChEBI4496_m4;ChEBI4762_m2;ChEBI5005_m4;ChEBI5005_m5;ChEBI5780_m10;ChEBI5780_m11;ChEBI5780_m12;ChEBI5780_m13;ChEBI5780_m9;ChEBI5957_m3;ChEBI6445_m3;ChEBI6445_m4;ChEBI6447_m3;ChEBI6503_m2;ChEBI6503_m3;ChEBI6537_m2;ChEBI6637_m2;ChEBI6637_m3;ChEBI6770_m2;ChEBI6770_m3;ChEBI6770_m4;ChEBI6899_m3;ChEBI7446_m3;ChEBI7774_m3;ChEBI7774_m4;ChEBI7810_m3;ChEBI7904_m3;ChEBI7904_m5;ChEBI7904_m6;ChEBI7904_m7;ChEBI7904_m8;ChEBI9179_m4;ChEBI9179_m5;ChEBI9217_m4;ChEBI9217_m5;ChEBI9217_m6;ChEBI9217_m7;ChEBI9217_m8;ChEBI9446_m4;ChEBI9446_m5;ChEBI9606_m3;ChEBI9978_m2;ChEBI18219_m2;ChEBI28148_m10;ChEBI28148_m11;ChEBI28148_m12;ChEBI28148_m13;ChEBI28148_m5;ChEBI28148_m6;ChEBI28148_m7;ChEBI28148_m8;ChEBI28148_m9;ChEBI29193;ChEBI29194;ChEBI29356;ChEBI29374;ChEBI29375;ChEBI29412_p7;ChEBI30115_m2;ChEBI30115_m3;ChEBI30115_m4;ChEBI30115_m5;ChEBI30115_m6;ChEBI30115_m7;ChEBI30176_m4;ChEBI30176_m5;ChEBI30176_m6;ChEBI30176_m7;ChEBI30176_m8;ChEBI30176_m9;ChEBI31161_m5;ChEBI31161_m6;ChEBI31161_m7;ChEBI31161_m8;ChEBI31193_m2;ChEBI31193_m3;ChEBI31202_m3;ChEBI31209_m2;ChEBI31209_m3;ChEBI31209_m4;ChEBI31228_m7;ChEBI31300_m2;ChEBI31318_m4;ChEBI31318_m5;ChEBI31332_m2;ChEBI31341_m2;ChEBI31341_m3;ChEBI31344_m2;ChEBI31350_m3;ChEBI31350_m4;ChEBI31350_m5;ChEBI31368_m4;ChEBI31404_m1;ChEBI31422_m3;ChEBI31440_m3;ChEBI31440_m4;ChEBI31440_m5;ChEBI31440_m6;ChEBI31440_m7;ChEBI31518_m1;ChEBI31520_m3;ChEBI31587_m2;ChEBI31587_m4;ChEBI31606_m1;ChEBI31606_m2;ChEBI31608_m4;ChEBI31608_m5;ChEBI31642_m2;ChEBI31786_m3;ChEBI31786_m4;ChEBI31795_m1;ChEBI31795_m2;ChEBI31795_m3;ChEBI31795_m6;ChEBI31795_m7;ChEBI31795_m8;ChEBI31795_m9;ChEBI31805_m2;ChEBI31822_m2;ChEBI31867_m3;ChEBI31867_m4;ChEBI31931_m2;ChEBI32001_m3;ChEBI32005_m2;ChEBI32005_m3;ChEBI32005_m4;ChEBI32006_m2;ChEBI32017_m3;ChEBI32035_m2;ChEBI32100_m3;ChEBI32100_m4;ChEBI32105_m3;ChEBI32105_m6;ChEBI32105_m7;ChEBI32108_m2;ChEBI32133_m3;ChEBI32133_m4;ChEBI32133_m5;ChEBI32133_m6;ChEBI32138_m3;ChEBI32138_m4;ChEBI32138_m5;ChEBI32141_m10;ChEBI32141_m11;ChEBI32141_m12;ChEBI32141_m13;ChEBI32141_m4;ChEBI32141_m5;ChEBI32141_m6;ChEBI32141_m7;ChEBI32141_m8;ChEBI32141_m9;ChEBI32142_m5;ChEBI32142_m6;ChEBI32145_m2;ChEBI32148_m1;ChEBI32148_m4;ChEBI32150_m3;ChEBI32150_m4;ChEBI32150_m5;ChEBI32150_m6;ChEBI32150_m7;ChEBI32169_m2;ChEBI32189_m2;ChEBI32230_m3;ChEBI32248_m3;ChEBI32265_m3;ChEBI32307_m2;ChEBI32312_m3;ChEBI32312_m4;ChEBI32312_m5;ChEBI32312_m6;ChEBI32312_m7;ChEBI32312_m8;ChEBI32312_m9;ChEBI32314_m3;ChEBI32583_m3;ChEBI32583_m4;ChEBI32584_m5;ChEBI32586_m11;ChEBI32586_m12;ChEBI32586_m13;ChEBI32586_m3;ChEBI32586_m4;ChEBI32586_m5;ChEBI32586_m6;ChEBI32586_m7;ChEBI32586_m8;ChEBI32586_m9;ChEBI32592_m2;ChEBI32592_m3;ChEBI33112_m2;ChEBI33112_m3;ChEBI33112_m4;ChEBI33806;ChEBI33811;ChEBI33813;ChEBI33815;ChEBI33818;ChEBI33819;ChEBI33979_m2;ChEBI33988_m2;ChEBI34546_m2;ChEBI34546_m3;ChEBI34615_m3;ChEBI34615_m4;ChEBI34615_m5;ChEBI34615_m6;ChEBI34615_m7;ChEBI34618_m2;ChEBI34618_m3;ChEBI34730_m6;ChEBI34810_m2;ChEBI34810_m3;ChEBI34836_m3;ChEBI34858_m3;ChEBI34858_m5;ChEBI34923_m2;ChEBI34951_m2;ChEBI34954_m3;ChEBI34978_m3;ChEBI35102_m2;ChEBI35102_m3;ChEBI35105_m2;ChEBI35105_m3;ChEBI35511_m2;ChEBI36385_m1;ChEBI36385_m2;ChEBI36385_m3;ChEBI36385_m4;ChEBI36385_m5;ChEBI36385_m6;ChEBI36932;ChEBI36933;ChEBI38888_m10;ChEBI38888_m11;ChEBI38888_m4;ChEBI38888_m5;ChEBI38888_m6;ChEBI38888_m7;ChEBI38888_m8;ChEBI38888_m9;ChEBI41981;ChEBI50162_m2;ChEBI50652_m6;ChEBI50652_m7;ChEBI50731_m4;ChEBI50731_m5;ChEBI50731_m6;ChEBI50731_m7;ChEBI50731_m8;ChEBI51025_m4;ChEBI51147_m4;ChEBI51176_m3;ChEBI51179_m3;ChEBI51254_m2;ChEBI51254_m3;ChEBI51254_m4;ChEBI51799_m2;ChEBI51919_m3;ChEBI52019_m3;ChEBI52040_m3;ChEBI52068_m3;ChEBI52251_m6;ChEBI52251_m7;ChEBI52715_m4;ChEBI52723_m4;ChEBI52723_m5;ChEBI52751_m10;ChEBI52751_m3;ChEBI52751_m4;ChEBI52751_m5;ChEBI52751_m6;ChEBI52751_m7;ChEBI52751_m8;ChEBI52751_m9;ChEBI52967_m2;ChEBI52967_m3;ChEBI52967_m4;ChEBI52967_m5;ChEBI52967_m6;ChEBI52967_m7;ChEBI52967_m8;ChEBI52967_m9;ChEBI53437_m3;ChEBI53437_m4;ChEBI53437_m5;ChEBI53437_m6;ChEBI53437_m7;ChEBI53437_m8;ChEBI53442_m10;ChEBI53442_m5;ChEBI53442_m6;ChEBI53442_m7;ChEBI53442_m8;ChEBI53442_m9;ChEBI53502_m3;ChEBI53502_m4;ChEBI53502_m5;ChEBI53502_m6;ChEBI53503_m4;ChEBI53503_m5;ChEBI53503_m6;ChEBI53503_m7;ChEBI53503_m8;ChEBI53503_m9;ChEBI53504_m3;ChEBI53504_m4;ChEBI53504_m5;ChEBI53504_m6;ChEBI53504_m7;ChEBI53504_m8;ChEBI53504_m9;ChEBI53542_m4;ChEBI53542_m5;ChEBI53542_m6;ChEBI53542_m7;ChEBI53542_m8;ChEBI53542_m9;ChEBI53667_m2;ChEBI53757_m1;ChEBI53757_m3;ChEBI53757_m4;ChEBI55348_m3;ChEBI55348_m4;ChEBI55348_m5;ChEBI58994_m2;ChEBI59164_m4;ChEBI59164_m5;ChEBI59176_m3;ChEBI59176_m4;ChEBI59176_m5;ChEBI59199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2566_m3.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2566_m3.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2566_m3.sdf