CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07534_s0_p0 (6994)

Formula C₁₄H₁₁N₃O₄S₂

MW 349.38

InChIKey BKUMVXIXUVYKDQ-VXJVKLSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.9423

PSA 159.93

MR 90.8278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.55117

PM7_Total_Energy_ev -3959.4754

PM7_Electronic_Energy_ev -26101.85938

PM7_Dipole_Debye 4.14012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -1.877

PM7_COSMO_Area_square_ang 331.45

PM7_COSMO_Volue_cubic_ang 362.94

PM7_Electron_Affinity_ev 1.877

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -5.435

PM7_Electronigativity_ev 5.435

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 4.151099634626195

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

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

Canonical_SMILES N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)/S1

InChI 1/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/f/h15,17H,16H2

InChI_3D 1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-

AuxInfo 1/1/N:1,2,6,3,4,5,14,7,10,8,9,11,12,13,15,17,16,18,19,20,21,22,23/E:(1,2)(4,5)(19,20)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s10w11;w13;s12s13;;d12;;;s9s10;s11s13;s8s17d19d20;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s17;/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;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;2.3692,1.7486,0;1.2948,-.4048,0;1.2255,8.4849,0;.4335,8.8354,0;

Duplicates DB07534_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07534_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07534_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07534_s0_p0.sdf

Formula	C₁₄H₁₁N₃O₄S₂
MW	349.38
InChIKey	BKUMVXIXUVYKDQ-VXJVKLSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.9423
PSA	159.93
MR	90.8278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.55117
PM7_Total_Energy_ev	-3959.4754
PM7_Electronic_Energy_ev	-26101.85938
PM7_Dipole_Debye	4.14012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-1.877
PM7_COSMO_Area_square_ang	331.45
PM7_COSMO_Volue_cubic_ang	362.94
PM7_Electron_Affinity_ev	1.877
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-5.435
PM7_Electronigativity_ev	5.435
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	4.151099634626195
OPENEYE_Name	4-[5-[(~{Z})-(2-imino-4-oxo-thiazolidin-5-ylidene)methyl]-2-furyl]benzenesulfonamide
SMILES	c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=N)S3)S(=O)(=O)N
Canonical_SMILES	N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)/S1
InChI	1/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/f/h15,17H,16H2
InChI_3D	1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-
AuxInfo	1/1/N:1,2,6,3,4,5,14,7,10,8,9,11,12,13,15,17,16,18,19,20,21,22,23/E:(1,2)(4,5)(19,20)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s10w11;w13;s12s13;;d12;;;s9s10;s11s13;s8s17d19d20;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s17;/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;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;2.3692,1.7486,0;1.2948,-.4048,0;1.2255,8.4849,0;.4335,8.8354,0;
Duplicates	DB07534_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07534_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07534_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07534_s0_p0.sdf