CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07533_s0_p0 (6993)

Formula C₁₅H₁₃N₃O₄S₂

MW 363.41

InChIKey FJJJERLTHDXEPT-CUNFQGHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.8936

PSA 145.94

MR 95.7291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.13901

PM7_Total_Energy_ev -4109.13452

PM7_Electronic_Energy_ev -28243.30501

PM7_Dipole_Debye 5.71611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -1.888

PM7_COSMO_Area_square_ang 346.51

PM7_COSMO_Volue_cubic_ang 386.78

PM7_Electron_Affinity_ev 1.888

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -5.446

PM7_Electronigativity_ev 5.446

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 4.167919617762788

OPENEYE_Name 4-[5-[(~{Z})-(2-imino-4-oxo-thiazolidin-5-ylidene)methyl]-2-furyl]-~{N}-methyl-benzenesulfonamide

SMILES c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=N)S3)S(=O)(=O)NC

Canonical_SMILES CNS(=O)(=O)c1ccc(cc1)c1ccc(o1)/C=C/1SC(=N)NC1=O

InChI 1/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/f/h16,18H

InChI_3D 1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-

AuxInfo 1/1/N:15,1,2,6,3,4,5,14,7,10,8,9,11,12,13,16,18,17,19,20,21,22,23,24/E:(2,3)(5,6)(20,21)/F:m/E:m/CRV:24.6/rA:37nCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s10w11;;w13;s12s13;s15;d12;;;s9s10;s11s13;s8s18d20d21;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s17;s18;/rC:.0998,4.8681,0;-1.4867,5.5703,0;.5067,5.7873,0;-1.0799,6.4895,0;-2.2778,3.6428,0;-2.3807,2.6466,0;-.8948,4.7643,0;-.0811,6.6027,0;-1.2995,3.8498,0;-1.466,2.2386,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;.1388,9.2393,0;2.2646,1.2597,0;1.0014,0,0;.7283,8.4315,0;-.5889,-.8082,0;1.238,7.1124,0;-.5908,7.9218,0;-.7948,2.9861,0;.5007,1.5426,0;.3236,7.5171,0;.394,4.4638,0;-1.9838,5.5162,0;1.004,5.8392,0;-1.3759,6.8925,0;-2.6495,3.9772,0;-2.8136,2.3963,0;-1.6291,.9258,0;.5426,9.534,0;-.2651,8.9445,0;-.156,9.6431,0;2.3692,1.7486,0;1.2948,-.4048,0;1.2255,8.4849,0;

Duplicates DB07533_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07533_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07533_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07533_s0_p0.sdf

Formula	C₁₅H₁₃N₃O₄S₂
MW	363.41
InChIKey	FJJJERLTHDXEPT-CUNFQGHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.8936
PSA	145.94
MR	95.7291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.13901
PM7_Total_Energy_ev	-4109.13452
PM7_Electronic_Energy_ev	-28243.30501
PM7_Dipole_Debye	5.71611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-1.888
PM7_COSMO_Area_square_ang	346.51
PM7_COSMO_Volue_cubic_ang	386.78
PM7_Electron_Affinity_ev	1.888
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-5.446
PM7_Electronigativity_ev	5.446
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	4.167919617762788
OPENEYE_Name	4-[5-[(~{Z})-(2-imino-4-oxo-thiazolidin-5-ylidene)methyl]-2-furyl]-~{N}-methyl-benzenesulfonamide
SMILES	c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=N)S3)S(=O)(=O)NC
Canonical_SMILES	CNS(=O)(=O)c1ccc(cc1)c1ccc(o1)/C=C/1SC(=N)NC1=O
InChI	1/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/f/h16,18H
InChI_3D	1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-
AuxInfo	1/1/N:15,1,2,6,3,4,5,14,7,10,8,9,11,12,13,16,18,17,19,20,21,22,23,24/E:(2,3)(5,6)(20,21)/F:m/E:m/CRV:24.6/rA:37nCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s10w11;;w13;s12s13;s15;d12;;;s9s10;s11s13;s8s18d20d21;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s17;s18;/rC:.0998,4.8681,0;-1.4867,5.5703,0;.5067,5.7873,0;-1.0799,6.4895,0;-2.2778,3.6428,0;-2.3807,2.6466,0;-.8948,4.7643,0;-.0811,6.6027,0;-1.2995,3.8498,0;-1.466,2.2386,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;.1388,9.2393,0;2.2646,1.2597,0;1.0014,0,0;.7283,8.4315,0;-.5889,-.8082,0;1.238,7.1124,0;-.5908,7.9218,0;-.7948,2.9861,0;.5007,1.5426,0;.3236,7.5171,0;.394,4.4638,0;-1.9838,5.5162,0;1.004,5.8392,0;-1.3759,6.8925,0;-2.6495,3.9772,0;-2.8136,2.3963,0;-1.6291,.9258,0;.5426,9.534,0;-.2651,8.9445,0;-.156,9.6431,0;2.3692,1.7486,0;1.2948,-.4048,0;1.2255,8.4849,0;
Duplicates	DB07533_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07533_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07533_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07533_s0_p0.sdf