CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37553_t0 (12113)

Formula C₆H₁₂O₃

MW 132.16

InChIKey ZVDLKZXCNWAIDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP -0.0256

PSA 46.53

MR 33.4028

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.38212

PM7_Total_Energy_ev -1784.48566

PM7_Electronic_Energy_ev -7979.29588

PM7_Dipole_Debye 4.73132

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.289

PM7_LUMO_Energy_ev 0.218

PM7_COSMO_Area_square_ang 183.63

PM7_COSMO_Volue_cubic_ang 170.94

PM7_Electron_Affinity_ev -0.218

PM7_Ionization_Energy_ev 10.289

PM7_Energy_Gap_ev 10.507

PM7_Global_Hardness_ev 5.2535

PM7_Global_Softness_ev 0.19034929094889122

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.313375

PM7_Electrophilicity_ev 2.4132730798515274

OPENEYE_Name 1-hydroxy-3-propoxy-propan-2-one

SMILES C(=O)(CO)COCCC

Canonical_SMILES CCCOCC(=O)CO

InChI 1/C6H12O3/c1-2-3-9-5-6(8)4-7/h7H,2-5H2,1H3

InChI_3D 1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h7H,2-5H2,1H3

AuxInfo 1/0/N:2,5,6,3,4,1,8,7,9/rA:21nCCCCCCOOOHHHHHHHHHHHH/rB:;s1;s1;s2;s5;d1;s3;s4s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-1,-1.7321,0;-1,1.7321,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,2.8481,0;-1.933,2.3481,0;-.75,-2.1651,0;

Duplicates ChEBI37553_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37553_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37553_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37553_t0.sdf

Formula	C₆H₁₂O₃
MW	132.16
InChIKey	ZVDLKZXCNWAIDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	-0.0256
PSA	46.53
MR	33.4028
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.38212
PM7_Total_Energy_ev	-1784.48566
PM7_Electronic_Energy_ev	-7979.29588
PM7_Dipole_Debye	4.73132
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.289
PM7_LUMO_Energy_ev	0.218
PM7_COSMO_Area_square_ang	183.63
PM7_COSMO_Volue_cubic_ang	170.94
PM7_Electron_Affinity_ev	-0.218
PM7_Ionization_Energy_ev	10.289
PM7_Energy_Gap_ev	10.507
PM7_Global_Hardness_ev	5.2535
PM7_Global_Softness_ev	0.19034929094889122
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.313375
PM7_Electrophilicity_ev	2.4132730798515274
OPENEYE_Name	1-hydroxy-3-propoxy-propan-2-one
SMILES	C(=O)(CO)COCCC
Canonical_SMILES	CCCOCC(=O)CO
InChI	1/C6H12O3/c1-2-3-9-5-6(8)4-7/h7H,2-5H2,1H3
InChI_3D	1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h7H,2-5H2,1H3
AuxInfo	1/0/N:2,5,6,3,4,1,8,7,9/rA:21nCCCCCCOOOHHHHHHHHHHHH/rB:;s1;s1;s2;s5;d1;s3;s4s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-1,-1.7321,0;-1,1.7321,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,2.8481,0;-1.933,2.3481,0;-.75,-2.1651,0;
Duplicates	ChEBI37553_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37553_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37553_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37553_t0.sdf