CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9182_m1 (4141)

Formula C₇H₅O₂S

MW 153.18

InChIKey NBOMNTLFRHMDEZ-PNXQKTAONA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 1.6735

PSA 76.1

MR 40.6533

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.83359

PM7_Total_Energy_ev -1696.66653

PM7_Electronic_Energy_ev -7528.32831

PM7_Dipole_Debye 8.69614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.162

PM7_LUMO_Energy_ev 3

PM7_COSMO_Area_square_ang 169.13

PM7_COSMO_Volue_cubic_ang 169.64

PM7_Electron_Affinity_ev -3

PM7_Ionization_Energy_ev 5.162

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -1.081

PM7_Electronigativity_ev 1.081

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 0.1431709139916687

OPENEYE_Name 2-sulfanylbenzoate

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)/p-1/fC7H5O2S/q-1

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:m/E:m/rA:15nCCCCCCCO-OSHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;s6;s1;s2;s3;s4;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;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;

Duplicates ChEBI9182_m1;ChEBI59127

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9182_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9182_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9182_m1.sdf

Formula	C₇H₅O₂S
MW	153.18
InChIKey	NBOMNTLFRHMDEZ-PNXQKTAONA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	1.6735
PSA	76.1
MR	40.6533
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.83359
PM7_Total_Energy_ev	-1696.66653
PM7_Electronic_Energy_ev	-7528.32831
PM7_Dipole_Debye	8.69614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.162
PM7_LUMO_Energy_ev	3
PM7_COSMO_Area_square_ang	169.13
PM7_COSMO_Volue_cubic_ang	169.64
PM7_Electron_Affinity_ev	-3
PM7_Ionization_Energy_ev	5.162
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-1.081
PM7_Electronigativity_ev	1.081
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	0.1431709139916687
OPENEYE_Name	2-sulfanylbenzoate
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)/p-1/fC7H5O2S/q-1
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:m/E:m/rA:15nCCCCCCCO-OSHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;s6;s1;s2;s3;s4;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;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	ChEBI9182_m1;ChEBI59127
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9182_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9182_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9182_m1.sdf