CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00891 (1028)

Formula C₁₁H₁₁N₃O₂S

MW 249.29

InChIKey GECHUMIMRBOMGK-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

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 0.96

logP 3.1996

PSA 93.46

MR 65.7551

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.95857

PM7_Total_Energy_ev -2825.0914

PM7_Electronic_Energy_ev -17607.85568

PM7_Dipole_Debye 6.10894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 252.04

PM7_COSMO_Volue_cubic_ang 275.87

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 2.474964847942755

OPENEYE_Name 4-amino-~{N}-(2-pyridyl)benzenesulfonamide

SMILES c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1

InChI 1/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)/f/h14H

InChI_3D 1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)

AuxInfo 1/1/N:1,2,7,3,4,5,6,8,9,10,11,13,12,14,15,16,17/E:(4,5)(6,7)(15,16)/F:m/E:m/CRV:17.6/rA:28nCCCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;s11;;;s10s14d15d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;/rC:;-.8675,.4975,0;2.6129,5.5105,0;.8779,5.5156,0;2.6099,4.5053,0;.8749,4.5104,0;.8675,.4975,0;-.8675,1.5027,0;1.7468,6.0105,0;1.7409,4.0001,0;.8675,1.5027,0;0,2.0104,0;1.7498,7.0105,0;1.735,2.0001,0;2.7379,2.9972,0;.738,3.0031,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;3.0462,5.7598,0;.446,5.7675,0;3.0429,4.2553,0;.4404,4.263,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1835,7.2592,0;1.3175,7.2618,0;2.1673,1.7489,0;

Duplicates DB00891

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00891.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00891.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00891.sdf

Formula	C₁₁H₁₁N₃O₂S
MW	249.29
InChIKey	GECHUMIMRBOMGK-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
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	0.96
logP	3.1996
PSA	93.46
MR	65.7551
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.95857
PM7_Total_Energy_ev	-2825.0914
PM7_Electronic_Energy_ev	-17607.85568
PM7_Dipole_Debye	6.10894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	252.04
PM7_COSMO_Volue_cubic_ang	275.87
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	2.474964847942755
OPENEYE_Name	4-amino-~{N}-(2-pyridyl)benzenesulfonamide
SMILES	c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
InChI	1/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)/f/h14H
InChI_3D	1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
AuxInfo	1/1/N:1,2,7,3,4,5,6,8,9,10,11,13,12,14,15,16,17/E:(4,5)(6,7)(15,16)/F:m/E:m/CRV:17.6/rA:28nCCCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;s11;;;s10s14d15d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;/rC:;-.8675,.4975,0;2.6129,5.5105,0;.8779,5.5156,0;2.6099,4.5053,0;.8749,4.5104,0;.8675,.4975,0;-.8675,1.5027,0;1.7468,6.0105,0;1.7409,4.0001,0;.8675,1.5027,0;0,2.0104,0;1.7498,7.0105,0;1.735,2.0001,0;2.7379,2.9972,0;.738,3.0031,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;3.0462,5.7598,0;.446,5.7675,0;3.0429,4.2553,0;.4404,4.263,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1835,7.2592,0;1.3175,7.2618,0;2.1673,1.7489,0;
Duplicates	DB00891
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00891.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00891.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00891.sdf