CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01748 (1980)

Formula C₁₄H₁₄N₂O₃S

MW 290.34

InChIKey CZKNSZUJCJHTTM-GFJIPZKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

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 1.52

logP 3.436

PSA 97.64

MR 74.9196

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.24918

PM7_Total_Energy_ev -3343.36

PM7_Electronic_Energy_ev -21495.98195

PM7_Dipole_Debye 5.51037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.83

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 305.07

PM7_COSMO_Volue_cubic_ang 329.01

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 9.83

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -5.4405

PM7_Electronigativity_ev 5.4405

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 3.3715731005809317

OPENEYE_Name ~{N}-benzyl-4-sulfamoyl-benzamide

SMILES c1ccc(cc1)CNC(=O)c2ccc(cc2)S(=O)(=O)N

Canonical_SMILES O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccccc1

InChI 1/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)/f/h16H,15H2

InChI_3D 1S/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,14,11,10,12,13,15,16,17,18,19,20/E:(2,3)(4,5)(6,7)(8,9)(18,19)/F:m/E:m/CRV:20.6/rA:34nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;s11;;s13s14;d13;;;s12s15d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7335,6.0079,0;.0015,6.0079,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,7.0131,0;.0015,7.0131,0;-.866,5.5104,0;0,2.0104,0;-.866,7.5208,0;-.866,4.5104,0;0,3.0104,0;-.866,9.5208,0;0,4.0104,0;-1.7321,4.0104,0;-1.866,8.5208,0;.134,8.5208,0;-.866,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,5.7573,0;.4341,5.7573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,7.2618,0;.4352,7.2618,0;-.5,3.0104,0;.5,3.0104,0;-1.299,9.7708,0;-.433,9.7708,0;.433,4.2604,0;

Duplicates DB01748

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01748.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01748.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01748.sdf

Formula	C₁₄H₁₄N₂O₃S
MW	290.34
InChIKey	CZKNSZUJCJHTTM-GFJIPZKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
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	1.52
logP	3.436
PSA	97.64
MR	74.9196
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.24918
PM7_Total_Energy_ev	-3343.36
PM7_Electronic_Energy_ev	-21495.98195
PM7_Dipole_Debye	5.51037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.83
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	305.07
PM7_COSMO_Volue_cubic_ang	329.01
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	9.83
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-5.4405
PM7_Electronigativity_ev	5.4405
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	3.3715731005809317
OPENEYE_Name	~{N}-benzyl-4-sulfamoyl-benzamide
SMILES	c1ccc(cc1)CNC(=O)c2ccc(cc2)S(=O)(=O)N
Canonical_SMILES	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccccc1
InChI	1/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)/f/h16H,15H2
InChI_3D	1S/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,14,11,10,12,13,15,16,17,18,19,20/E:(2,3)(4,5)(6,7)(8,9)(18,19)/F:m/E:m/CRV:20.6/rA:34nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;s11;;s13s14;d13;;;s12s15d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7335,6.0079,0;.0015,6.0079,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,7.0131,0;.0015,7.0131,0;-.866,5.5104,0;0,2.0104,0;-.866,7.5208,0;-.866,4.5104,0;0,3.0104,0;-.866,9.5208,0;0,4.0104,0;-1.7321,4.0104,0;-1.866,8.5208,0;.134,8.5208,0;-.866,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,5.7573,0;.4341,5.7573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,7.2618,0;.4352,7.2618,0;-.5,3.0104,0;.5,3.0104,0;-1.299,9.7708,0;-.433,9.7708,0;.433,4.2604,0;
Duplicates	DB01748
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01748.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01748.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01748.sdf