CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00936 (1096)

Formula C₇H₆O₃

MW 138.12

InChIKey YGSDEFSMJLZEOE-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

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 0.42

logP 1.0904

PSA 57.53

MR 35.4243

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.6749

PM7_Total_Energy_ev -1826.95808

PM7_Electronic_Energy_ev -8123.87073

PM7_Dipole_Debye 2.47543

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 157.39

PM7_COSMO_Volue_cubic_ang 152.88

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 3.1798503547316628

OPENEYE_Name 2-hydroxybenzoic acid

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

Canonical_SMILES OC(=O)c1ccccc1O

InChI 1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/f/h9H

InChI_3D 1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:1,2,3,4,5,6,7,9,10,8/rA:16nCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s7;s1;s2;s3;s4;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;2.1717,3.2489,0;

Duplicates DB00936;DB11079_m1;DB13860_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00936.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00936.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00936.sdf

Formula	C₇H₆O₃
MW	138.12
InChIKey	YGSDEFSMJLZEOE-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
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	0.42
logP	1.0904
PSA	57.53
MR	35.4243
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.6749
PM7_Total_Energy_ev	-1826.95808
PM7_Electronic_Energy_ev	-8123.87073
PM7_Dipole_Debye	2.47543
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	157.39
PM7_COSMO_Volue_cubic_ang	152.88
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	3.1798503547316628
OPENEYE_Name	2-hydroxybenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)O
Canonical_SMILES	OC(=O)c1ccccc1O
InChI	1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/f/h9H
InChI_3D	1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:1,2,3,4,5,6,7,9,10,8/rA:16nCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s7;s1;s2;s3;s4;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;2.1717,3.2489,0;
Duplicates	DB00936;DB11079_m1;DB13860_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00936.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00936.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00936.sdf