CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17803_t1 (6641)

Formula C₅H₆O₅

MW 146.1

InChIKey GSRYBNFLYQCNFQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP -0.1113

PSA 94.06

MR 30.9048

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.06965

PM7_Total_Energy_ev -2169.68127

PM7_Electronic_Energy_ev -9425.90821

PM7_Dipole_Debye 4.90437

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev 0.133

PM7_COSMO_Area_square_ang 156.64

PM7_COSMO_Volue_cubic_ang 148.03

PM7_Electron_Affinity_ev -0.133

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 8.793

PM7_Global_Hardness_ev 4.3965

PM7_Global_Softness_ev 0.22745365631752532

PM7_Chemical_Potential_ev -4.2635

PM7_Electronigativity_ev 4.2635

PM7_Back_Donation_Energy_ev -1.099125

PM7_Electrophilicity_ev 2.0672617138633003

OPENEYE_Name 5-(hydroxymethyl)furan-2,3,4-triol

SMILES c1(c(c(oc1O)CO)O)O

Canonical_SMILES OCc1oc(c(c1O)O)O

InChI 1/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h6-9H,1H2

InChI_3D 1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h6-9H,1H2

AuxInfo 1/0/N:5,4,2,1,3,10,9,8,6,7/rA:16nCCCCCOOOOOHHHHHH/rB:s1;d1;d2;s4;s3;s3s4;s1;s2;s5;s5;s5;s6;s8;s9;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.5883,-.8097,0;3.2163,1.5672,0;2.1109,1.7352,0;2.4186,.7837,0;-1.6291,.9257,0;-.3861,-1.2653,0;2.0856,-.7581,0;3.3209,2.0561,0;

Duplicates ChEBI17803_t1;ChEBI58277_t1;ChEBI177361_t1;ChEBI177362_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17803_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17803_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17803_t1.sdf

Formula	C₅H₆O₅
MW	146.1
InChIKey	GSRYBNFLYQCNFQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	-0.1113
PSA	94.06
MR	30.9048
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.06965
PM7_Total_Energy_ev	-2169.68127
PM7_Electronic_Energy_ev	-9425.90821
PM7_Dipole_Debye	4.90437
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	0.133
PM7_COSMO_Area_square_ang	156.64
PM7_COSMO_Volue_cubic_ang	148.03
PM7_Electron_Affinity_ev	-0.133
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	8.793
PM7_Global_Hardness_ev	4.3965
PM7_Global_Softness_ev	0.22745365631752532
PM7_Chemical_Potential_ev	-4.2635
PM7_Electronigativity_ev	4.2635
PM7_Back_Donation_Energy_ev	-1.099125
PM7_Electrophilicity_ev	2.0672617138633003
OPENEYE_Name	5-(hydroxymethyl)furan-2,3,4-triol
SMILES	c1(c(c(oc1O)CO)O)O
Canonical_SMILES	OCc1oc(c(c1O)O)O
InChI	1/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h6-9H,1H2
InChI_3D	1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h6-9H,1H2
AuxInfo	1/0/N:5,4,2,1,3,10,9,8,6,7/rA:16nCCCCCOOOOOHHHHHH/rB:s1;d1;d2;s4;s3;s3s4;s1;s2;s5;s5;s5;s6;s8;s9;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.5883,-.8097,0;3.2163,1.5672,0;2.1109,1.7352,0;2.4186,.7837,0;-1.6291,.9257,0;-.3861,-1.2653,0;2.0856,-.7581,0;3.3209,2.0561,0;
Duplicates	ChEBI17803_t1;ChEBI58277_t1;ChEBI177361_t1;ChEBI177362_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17803_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17803_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17803_t1.sdf