CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13612_m2 (11385)

Formula C₉H₇O₄

MW 179.15

InChIKey BSYNRYMUTXBXSQ-OITKDPNUNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.3101

PSA 63.6

MR 44.9003

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.74297

PM7_Total_Energy_ev -2382.87875

PM7_Electronic_Energy_ev -12062.5355

PM7_Dipole_Debye 9.37326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.01

PM7_LUMO_Energy_ev 3.304

PM7_COSMO_Area_square_ang 195.96

PM7_COSMO_Volue_cubic_ang 202.2

PM7_Electron_Affinity_ev -3.304

PM7_Ionization_Energy_ev 5.01

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -0.853

PM7_Electronigativity_ev 0.853

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 0.08751611739235025

OPENEYE_Name 2-acetoxybenzoate

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)/p-1/fC9H7O4/q-1

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:9,1,2,3,4,8,5,6,7,12,10,11,13/E:(11,12)/F:m/E:m/rA:20nCCCCCCCCCO-OOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7;d7;d8;s6s8;s1;s2;s3;s4;s9;s9;s9;/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;1.7379,3.0001,0;2.5995,1.4976,0;-.866,4.5104,0;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;

Duplicates DB13612_m2;DB13612_m3

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13612_m2.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13612_m2.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13612_m2.sdf

Formula	C₉H₇O₄
MW	179.15
InChIKey	BSYNRYMUTXBXSQ-OITKDPNUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.3101
PSA	63.6
MR	44.9003
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.74297
PM7_Total_Energy_ev	-2382.87875
PM7_Electronic_Energy_ev	-12062.5355
PM7_Dipole_Debye	9.37326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.01
PM7_LUMO_Energy_ev	3.304
PM7_COSMO_Area_square_ang	195.96
PM7_COSMO_Volue_cubic_ang	202.2
PM7_Electron_Affinity_ev	-3.304
PM7_Ionization_Energy_ev	5.01
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-0.853
PM7_Electronigativity_ev	0.853
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	0.08751611739235025
OPENEYE_Name	2-acetoxybenzoate
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)/p-1/fC9H7O4/q-1
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:9,1,2,3,4,8,5,6,7,12,10,11,13/E:(11,12)/F:m/E:m/rA:20nCCCCCCCCCO-OOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7;d7;d8;s6s8;s1;s2;s3;s4;s9;s9;s9;/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;1.7379,3.0001,0;2.5995,1.4976,0;-.866,4.5104,0;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;
Duplicates	DB13612_m2;DB13612_m3
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13612_m2.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13612_m2.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13612_m2.sdf