CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05015_t1 (5316)

Formula C₁₅H₁₄N₂O₄S

MW 318.35

InChIKey MBCYIRDSXHXHQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.8668

PSA 101.05

MR 83.0737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.33979

PM7_Total_Energy_ev -3758.8015

PM7_Electronic_Energy_ev -26318.2186

PM7_Dipole_Debye 5.39871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -2.005

PM7_COSMO_Area_square_ang 303.73

PM7_COSMO_Volue_cubic_ang 367.7

PM7_Electron_Affinity_ev 2.005

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -5.744

PM7_Electronigativity_ev 5.744

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 4.412080235357047

OPENEYE_Name ~{N}-oxo-3-[3-(phenylsulfamoyl)phenyl]propanamide

SMILES c1ccc(cc1)NS(=O)(=O)c2cccc(c2)CCC(=O)N=O

Canonical_SMILES O=NC(=O)CCc1cccc(c1)S(=O)(=O)Nc1ccccc1

InChI 1/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-8,11,17H,9-10H2

InChI_3D 1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-8,11,17H,9-10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,17,16,18,21,19,20,22/E:(2,3)(6,7)(20,21)/CRV:22.6/rA:36nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;s13;s14;s11;s15;d15;;;d17;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.2681,0;-3.4731,5.7656,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,5.7655,0;-2.6055,4.263,0;-3.476,4.7656,0;0,2.0104,0;-1.7321,4.7604,0;-4.3428,4.2668,0;-5.2095,3.7681,0;-6.0763,3.2693,0;0,3.7604,0;-6.0777,2.2693,0;-6.9416,3.7706,0;-.366,5.1264,0;-1.366,3.3944,0;-6.9445,1.7706,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,6.7681,0;-3.9061,6.0156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.0168,0;-2.607,3.763,0;-4.0934,3.8335,0;-4.5921,4.7002,0;-4.9601,3.3347,0;-5.4589,4.2015,0;.433,4.0104,0;

Duplicates DB05015_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05015_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05015_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05015_t1.sdf

Formula	C₁₅H₁₄N₂O₄S
MW	318.35
InChIKey	MBCYIRDSXHXHQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.8668
PSA	101.05
MR	83.0737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.33979
PM7_Total_Energy_ev	-3758.8015
PM7_Electronic_Energy_ev	-26318.2186
PM7_Dipole_Debye	5.39871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-2.005
PM7_COSMO_Area_square_ang	303.73
PM7_COSMO_Volue_cubic_ang	367.7
PM7_Electron_Affinity_ev	2.005
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-5.744
PM7_Electronigativity_ev	5.744
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	4.412080235357047
OPENEYE_Name	~{N}-oxo-3-[3-(phenylsulfamoyl)phenyl]propanamide
SMILES	c1ccc(cc1)NS(=O)(=O)c2cccc(c2)CCC(=O)N=O
Canonical_SMILES	O=NC(=O)CCc1cccc(c1)S(=O)(=O)Nc1ccccc1
InChI	1/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-8,11,17H,9-10H2
InChI_3D	1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-8,11,17H,9-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,17,16,18,21,19,20,22/E:(2,3)(6,7)(20,21)/CRV:22.6/rA:36nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;s13;s14;s11;s15;d15;;;d17;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.2681,0;-3.4731,5.7656,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,5.7655,0;-2.6055,4.263,0;-3.476,4.7656,0;0,2.0104,0;-1.7321,4.7604,0;-4.3428,4.2668,0;-5.2095,3.7681,0;-6.0763,3.2693,0;0,3.7604,0;-6.0777,2.2693,0;-6.9416,3.7706,0;-.366,5.1264,0;-1.366,3.3944,0;-6.9445,1.7706,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,6.7681,0;-3.9061,6.0156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.0168,0;-2.607,3.763,0;-4.0934,3.8335,0;-4.5921,4.7002,0;-4.9601,3.3347,0;-5.4589,4.2015,0;.433,4.0104,0;
Duplicates	DB05015_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05015_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05015_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05015_t1.sdf