CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01650 (1892)

Formula C₉H₈O₃

MW 164.16

InChIKey PMOWTIHVNWZYFI-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.49

PSA 57.53

MR 45.1348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.37096

PM7_Total_Energy_ev -2099.06203

PM7_Electronic_Energy_ev -10048.5438

PM7_Dipole_Debye 3.79361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 195.52

PM7_COSMO_Volue_cubic_ang 193.12

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -5.193

PM7_Electronigativity_ev 5.193

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 3.1357266279069766

OPENEYE_Name (~{E})-3-(2-hydroxyphenyl)prop-2-enoic acid

SMILES c1ccc(c(c1)C=CC(=O)O)O

Canonical_SMILES OC(=O)/C=C/c1ccccc1O

InChI 1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/f/h11H

InChI_3D 1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,11,10,12/E:(11,12)/F:1,2,3,4,7,8,5,6,9,11,12,10/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;d9;s6;s9;s1;s2;s3;s4;s7;s8;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;3.47,2.995,0;0,3.0104,0;2.6084,4.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3057,3.2514,0;-.433,3.2604,0;3.0421,4.7463,0;

Duplicates DB01650

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01650.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01650.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01650.sdf

Formula	C₉H₈O₃
MW	164.16
InChIKey	PMOWTIHVNWZYFI-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.49
PSA	57.53
MR	45.1348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.37096
PM7_Total_Energy_ev	-2099.06203
PM7_Electronic_Energy_ev	-10048.5438
PM7_Dipole_Debye	3.79361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	195.52
PM7_COSMO_Volue_cubic_ang	193.12
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-5.193
PM7_Electronigativity_ev	5.193
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	3.1357266279069766
OPENEYE_Name	(~{E})-3-(2-hydroxyphenyl)prop-2-enoic acid
SMILES	c1ccc(c(c1)C=CC(=O)O)O
Canonical_SMILES	OC(=O)/C=C/c1ccccc1O
InChI	1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/f/h11H
InChI_3D	1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,11,10,12/E:(11,12)/F:1,2,3,4,7,8,5,6,9,11,12,10/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;d9;s6;s9;s1;s2;s3;s4;s7;s8;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;3.47,2.995,0;0,3.0104,0;2.6084,4.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3057,3.2514,0;-.433,3.2604,0;3.0421,4.7463,0;
Duplicates	DB01650
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01650.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01650.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01650.sdf