CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11071 (9023)

Formula C₁₃H₁₀O₃

MW 214.22

InChIKey ZQBAKBUEJOMQEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.6114

PSA 46.53

MR 59.8655

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.50999

PM7_Total_Energy_ev -2617.11217

PM7_Electronic_Energy_ev -15157.59141

PM7_Dipole_Debye 2.48919

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 238.91

PM7_COSMO_Volue_cubic_ang 247.75

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -5.164

PM7_Electronigativity_ev 5.164

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 3.057429030038982

OPENEYE_Name phenyl 2-hydroxybenzoate

SMILES c1ccc(cc1)OC(=O)c2ccccc2O

Canonical_SMILES O=C(c1ccccc1O)Oc1ccccc1

InChI 1/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H

InChI_3D 1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,11,10,12,13,15,14,16/E:(2,3)(6,7)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;d13;s12;s11s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;-1.7381,6.0105,0;-.8675,.4975,0;.8675,.4975,0;-.875,6.5155,0;-1.738,5.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.003,6.0155,0;-.866,4.5104,0;0,2.0104,0;.0059,5.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;.8734,4.513,0;0,3.0104,0;0,-.5,0;-2.1718,6.2592,0;-1.3001,.2469,0;1.3001,.2469,0;-.8772,7.0155,0;-2.1707,4.7598,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4286,6.2681,0;1.3057,4.7642,0;

Duplicates DB11071

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11071.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11071.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11071.sdf

Formula	C₁₃H₁₀O₃
MW	214.22
InChIKey	ZQBAKBUEJOMQEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.6114
PSA	46.53
MR	59.8655
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.50999
PM7_Total_Energy_ev	-2617.11217
PM7_Electronic_Energy_ev	-15157.59141
PM7_Dipole_Debye	2.48919
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	238.91
PM7_COSMO_Volue_cubic_ang	247.75
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-5.164
PM7_Electronigativity_ev	5.164
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	3.057429030038982
OPENEYE_Name	phenyl 2-hydroxybenzoate
SMILES	c1ccc(cc1)OC(=O)c2ccccc2O
Canonical_SMILES	O=C(c1ccccc1O)Oc1ccccc1
InChI	1/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H
InChI_3D	1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,11,10,12,13,15,14,16/E:(2,3)(6,7)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;d13;s12;s11s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;-1.7381,6.0105,0;-.8675,.4975,0;.8675,.4975,0;-.875,6.5155,0;-1.738,5.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.003,6.0155,0;-.866,4.5104,0;0,2.0104,0;.0059,5.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;.8734,4.513,0;0,3.0104,0;0,-.5,0;-2.1718,6.2592,0;-1.3001,.2469,0;1.3001,.2469,0;-.8772,7.0155,0;-2.1707,4.7598,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4286,6.2681,0;1.3057,4.7642,0;
Duplicates	DB11071
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11071.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11071.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11071.sdf