CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09355 (8973)

Formula C₁₃H₁₂N₂O₃S

MW 276.31

InChIKey PBCZLFBEBARBBI-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 3.4404

PSA 97.64

MR 71.6506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.19192

PM7_Total_Energy_ev -3193.72883

PM7_Electronic_Energy_ev -20456.01123

PM7_Dipole_Debye 6.47884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 281.43

PM7_COSMO_Volue_cubic_ang 303.43

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.846284103410341

OPENEYE_Name ~{N}-(4-aminophenyl)sulfonylbenzamide

SMILES c1ccc(cc1)C(=O)NS(=O)(=O)c2ccc(cc2)N

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1

InChI 1/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)/f/h15H

InChI_3D 1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(2,3)(4,5)(6,7)(8,9)(17,18)/F:m/E:m/CRV:19.6/rA:31nCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;s13;d13;;;s12s15d17d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,7.0233,0;-1.7335,7.0233,0;.0015,6.0181,0;-1.7335,6.0181,0;0,2.0104,0;-.866,7.5208,0;-.866,5.5104,0;0,3.0104,0;-.866,8.5208,0;-.866,3.5104,0;.866,3.5104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,7.2739,0;-2.1662,7.2739,0;.4352,5.7694,0;-2.1673,5.7694,0;-1.299,8.7708,0;-.433,8.7708,0;-1.299,3.2604,0;

Duplicates DB09355

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09355.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09355.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09355.sdf

Formula	C₁₃H₁₂N₂O₃S
MW	276.31
InChIKey	PBCZLFBEBARBBI-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	3.4404
PSA	97.64
MR	71.6506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.19192
PM7_Total_Energy_ev	-3193.72883
PM7_Electronic_Energy_ev	-20456.01123
PM7_Dipole_Debye	6.47884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	281.43
PM7_COSMO_Volue_cubic_ang	303.43
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.846284103410341
OPENEYE_Name	~{N}-(4-aminophenyl)sulfonylbenzamide
SMILES	c1ccc(cc1)C(=O)NS(=O)(=O)c2ccc(cc2)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1
InChI	1/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(2,3)(4,5)(6,7)(8,9)(17,18)/F:m/E:m/CRV:19.6/rA:31nCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;s13;d13;;;s12s15d17d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,7.0233,0;-1.7335,7.0233,0;.0015,6.0181,0;-1.7335,6.0181,0;0,2.0104,0;-.866,7.5208,0;-.866,5.5104,0;0,3.0104,0;-.866,8.5208,0;-.866,3.5104,0;.866,3.5104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,7.2739,0;-2.1662,7.2739,0;.4352,5.7694,0;-2.1673,5.7694,0;-1.299,8.7708,0;-.433,8.7708,0;-1.299,3.2604,0;
Duplicates	DB09355
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09355.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09355.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09355.sdf