CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11463_t0 (9212)

Formula C₁₄H₁₃N₃O₅S

MW 335.33

InChIKey GWBPFRGXNGPPMF-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 3.9954

PSA 133.31

MR 85.1099

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.57462

PM7_Total_Energy_ev -4104.04461

PM7_Electronic_Energy_ev -28197.07071

PM7_Dipole_Debye 8.56379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.737

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 319.46

PM7_COSMO_Volue_cubic_ang 362.88

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 9.737

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -5.578

PM7_Electronigativity_ev 5.578

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 3.7405727338302475

OPENEYE_Name ~{N}-[4-[(4-nitrophenyl)sulfamoyl]phenyl]acetamide

SMILES c1cc(ccc1NS(=O)(=O)c2ccc(cc2)NC(=O)C)[N+](=O)[O-]

Canonical_SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)[N](=O)O

InChI 1/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)/f/h15H

InChI_3D 1S/C14H14N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)(H,19,20)

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,13,9,10,11,12,15,16,17,19,18,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/F:m/E:m/CRV:17.5,23.6/rA:36nCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;s13;s9s13;s10;s11;s17;d13;d17;;;s12s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;2.6085,-4.2577,0;3.476,-2.7552,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,-3.7551,0;2.6055,-2.2526,0;3.4731,-3.7552,0;;0,2.0104,0;1.7321,-2.75,0;5.2052,-3.7552,0;6.0712,-4.2552,0;4.3391,-4.2552,0;0,-1.75,0;0,3.0104,0;-.866,3.5104,0;5.2052,-2.7552,0;.866,3.5104,0;.366,-3.116,0;1.366,-1.384,0;.866,-2.25,0;-1.3001,.2469,0;1.3001,.2469,0;2.6092,-4.7577,0;3.9094,-2.5058,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3057,-4.0064,0;2.607,-1.7526,0;6.3212,-3.8222,0;5.8212,-4.6882,0;6.5042,-4.5052,0;4.3391,-4.7552,0;-.433,-2,0;

Duplicates DB11463_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11463_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11463_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11463_t0.sdf

Formula	C₁₄H₁₃N₃O₅S
MW	335.33
InChIKey	GWBPFRGXNGPPMF-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	3.9954
PSA	133.31
MR	85.1099
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.57462
PM7_Total_Energy_ev	-4104.04461
PM7_Electronic_Energy_ev	-28197.07071
PM7_Dipole_Debye	8.56379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.737
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	319.46
PM7_COSMO_Volue_cubic_ang	362.88
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	9.737
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-5.578
PM7_Electronigativity_ev	5.578
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	3.7405727338302475
OPENEYE_Name	~{N}-[4-[(4-nitrophenyl)sulfamoyl]phenyl]acetamide
SMILES	c1cc(ccc1NS(=O)(=O)c2ccc(cc2)NC(=O)C)[N+](=O)[O-]
Canonical_SMILES	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)[N](=O)O
InChI	1/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)/f/h15H
InChI_3D	1S/C14H14N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)(H,19,20)
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,13,9,10,11,12,15,16,17,19,18,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/F:m/E:m/CRV:17.5,23.6/rA:36nCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;s13;s9s13;s10;s11;s17;d13;d17;;;s12s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;2.6085,-4.2577,0;3.476,-2.7552,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,-3.7551,0;2.6055,-2.2526,0;3.4731,-3.7552,0;;0,2.0104,0;1.7321,-2.75,0;5.2052,-3.7552,0;6.0712,-4.2552,0;4.3391,-4.2552,0;0,-1.75,0;0,3.0104,0;-.866,3.5104,0;5.2052,-2.7552,0;.866,3.5104,0;.366,-3.116,0;1.366,-1.384,0;.866,-2.25,0;-1.3001,.2469,0;1.3001,.2469,0;2.6092,-4.7577,0;3.9094,-2.5058,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3057,-4.0064,0;2.607,-1.7526,0;6.3212,-3.8222,0;5.8212,-4.6882,0;6.5042,-4.5052,0;4.3391,-4.7552,0;-.433,-2,0;
Duplicates	DB11463_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11463_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11463_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11463_t0.sdf