CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12337 (10090)

Formula C₈H₈ClNO₃S

MW 233.67

InChIKey GRDXCFKBQWDAJH-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.7263

PSA 71.62

MR 53.8377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.2222

PM7_Total_Energy_ev -2606.71743

PM7_Electronic_Energy_ev -13550.85429

PM7_Dipole_Debye 8.03473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 231.49

PM7_COSMO_Volue_cubic_ang 240.5

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 8.749

PM7_Global_Hardness_ev 4.3745

PM7_Global_Softness_ev 0.22859755400617213

PM7_Chemical_Potential_ev -5.5025

PM7_Electronigativity_ev 5.5025

PM7_Back_Donation_Energy_ev -1.093625

PM7_Electrophilicity_ev 3.4606819350782945

OPENEYE_Name 4-acetamidobenzenesulfonyl chloride

SMILES c1cc(ccc1NC(=O)C)S(=O)(=O)Cl

Canonical_SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl

InChI 1/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)

AuxInfo 1/1/N:8,1,2,3,4,7,5,6,14,9,10,11,12,13/E:(2,3)(4,5)(12,13)/F:m/E:m/CRV:14.6/rA:22nCCCCCCCCNOOOSClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;d7;;;s6d11d12;s13;s1;s2;s3;s4;s8;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;0,-1.75,0;-.866,-3.25,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;.433,-2,0;

Duplicates DB12337

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12337.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12337.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12337.sdf

Formula	C₈H₈ClNO₃S
MW	233.67
InChIKey	GRDXCFKBQWDAJH-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.7263
PSA	71.62
MR	53.8377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.2222
PM7_Total_Energy_ev	-2606.71743
PM7_Electronic_Energy_ev	-13550.85429
PM7_Dipole_Debye	8.03473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	231.49
PM7_COSMO_Volue_cubic_ang	240.5
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	8.749
PM7_Global_Hardness_ev	4.3745
PM7_Global_Softness_ev	0.22859755400617213
PM7_Chemical_Potential_ev	-5.5025
PM7_Electronigativity_ev	5.5025
PM7_Back_Donation_Energy_ev	-1.093625
PM7_Electrophilicity_ev	3.4606819350782945
OPENEYE_Name	4-acetamidobenzenesulfonyl chloride
SMILES	c1cc(ccc1NC(=O)C)S(=O)(=O)Cl
Canonical_SMILES	CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl
InChI	1/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,4,7,5,6,14,9,10,11,12,13/E:(2,3)(4,5)(12,13)/F:m/E:m/CRV:14.6/rA:22nCCCCCCCCNOOOSClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;d7;;;s6d11d12;s13;s1;s2;s3;s4;s8;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;0,-1.75,0;-.866,-3.25,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;.433,-2,0;
Duplicates	DB12337
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12337.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12337.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12337.sdf