CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14026 (11766)

Formula C₇H₆O₂S

MW 154.18

InChIKey NBOMNTLFRHMDEZ-FZOZFQFYNA-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 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 1.6735

PSA 76.1

MR 40.6533

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.16843

PM7_Total_Energy_ev -1708.35576

PM7_Electronic_Energy_ev -7784.25349

PM7_Dipole_Debye 2.63059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 170.46

PM7_COSMO_Volue_cubic_ang 171.05

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -4.9235

PM7_Electronigativity_ev 4.9235

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 3.091551109552353

OPENEYE_Name 2-sulfanylbenzoic acid

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

Canonical_SMILES OC(=O)c1ccccc1S

InChI 1/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)/f/h8H

InChI_3D 1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(8,9)/F:1,2,3,4,5,6,7,9,8,10/rA:16nCCCCCCCOOSHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s7;s6;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;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;2.1717,3.2489,0;-.433,3.2604,0;

Duplicates DB14026

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14026.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14026.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14026.sdf

Formula	C₇H₆O₂S
MW	154.18
InChIKey	NBOMNTLFRHMDEZ-FZOZFQFYNA-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	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	1.6735
PSA	76.1
MR	40.6533
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.16843
PM7_Total_Energy_ev	-1708.35576
PM7_Electronic_Energy_ev	-7784.25349
PM7_Dipole_Debye	2.63059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	170.46
PM7_COSMO_Volue_cubic_ang	171.05
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-4.9235
PM7_Electronigativity_ev	4.9235
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	3.091551109552353
OPENEYE_Name	2-sulfanylbenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)S
Canonical_SMILES	OC(=O)c1ccccc1S
InChI	1/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)/f/h8H
InChI_3D	1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(8,9)/F:1,2,3,4,5,6,7,9,8,10/rA:16nCCCCCCCOOSHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s7;s6;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;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;2.1717,3.2489,0;-.433,3.2604,0;
Duplicates	DB14026
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14026.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14026.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14026.sdf