CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00945 (1108)

Formula C₉H₈O₄

MW 180.16

InChIKey BSYNRYMUTXBXSQ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 1.3101

PSA 63.6

MR 44.9003

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.75057

PM7_Total_Energy_ev -2394.81287

PM7_Electronic_Energy_ev -12384.86051

PM7_Dipole_Debye 1.79146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.069

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 197.76

PM7_COSMO_Volue_cubic_ang 205.07

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 10.069

PM7_Energy_Gap_ev 9.202

PM7_Global_Hardness_ev 4.601

PM7_Global_Softness_ev 0.21734405564007825

PM7_Chemical_Potential_ev -5.468

PM7_Electronigativity_ev 5.468

PM7_Back_Donation_Energy_ev -1.15025

PM7_Electrophilicity_ev 3.2491875679200173

OPENEYE_Name 2-acetoxybenzoic acid

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

Canonical_SMILES CC(=O)Oc1ccccc1C(=O)O

InChI 1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

AuxInfo 1/1/N:9,1,2,3,4,8,5,6,7,11,10,12,13/E:(11,12)/F:9,1,2,3,4,8,5,6,7,11,12,10,13/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d7;d8;s7;s6s8;s1;s2;s3;s4;s9;s9;s9;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;-.866,3.5104,0;-1.7321,3.0104,0;2.5995,1.4976,0;-.866,4.5104,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;2.1717,3.2489,0;

Duplicates DB00945;DB13509_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00945.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00945.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00945.sdf

Formula	C₉H₈O₄
MW	180.16
InChIKey	BSYNRYMUTXBXSQ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	1.3101
PSA	63.6
MR	44.9003
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.75057
PM7_Total_Energy_ev	-2394.81287
PM7_Electronic_Energy_ev	-12384.86051
PM7_Dipole_Debye	1.79146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.069
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	197.76
PM7_COSMO_Volue_cubic_ang	205.07
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	10.069
PM7_Energy_Gap_ev	9.202
PM7_Global_Hardness_ev	4.601
PM7_Global_Softness_ev	0.21734405564007825
PM7_Chemical_Potential_ev	-5.468
PM7_Electronigativity_ev	5.468
PM7_Back_Donation_Energy_ev	-1.15025
PM7_Electrophilicity_ev	3.2491875679200173
OPENEYE_Name	2-acetoxybenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccccc1C(=O)O
InChI	1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
AuxInfo	1/1/N:9,1,2,3,4,8,5,6,7,11,10,12,13/E:(11,12)/F:9,1,2,3,4,8,5,6,7,11,12,10,13/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d7;d8;s7;s6s8;s1;s2;s3;s4;s9;s9;s9;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;-.866,3.5104,0;-1.7321,3.0104,0;2.5995,1.4976,0;-.866,4.5104,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;2.1717,3.2489,0;
Duplicates	DB00945;DB13509_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00945.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00945.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00945.sdf