CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07540_s0_p0 (7001)

Formula C₁₅H₁₃N₃O₄S₂

MW 363.41

InChIKey AKFVRSQELXTCFW-VJPGOYGMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

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 1.98

logP 4.3324

PSA 159.93

MR 95.6348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.75401

PM7_Total_Energy_ev -4109.544

PM7_Electronic_Energy_ev -28354.15613

PM7_Dipole_Debye 3.75388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -1.597

PM7_COSMO_Area_square_ang 345.22

PM7_COSMO_Volue_cubic_ang 383.23

PM7_Electron_Affinity_ev 1.597

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 3.8085770747026593

OPENEYE_Name 4-[5-[(1~{Z})-1-(2-imino-4-oxo-thiazolidin-5-ylidene)ethyl]-2-furyl]benzenesulfonamide

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

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

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

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

AuxInfo 1/1/N:15,1,2,3,4,6,5,14,7,8,10,9,11,12,13,16,18,17,19,20,21,22,23,24/E:(2,3)(4,5)(20,21)/F:m/E:m/CRV:24.6/rA:37nCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s10w11;s14;w13;s12s13;;d12;;;s9s10;s11s13;s8s18d20d21;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s17;s18;s18;/rC:-3.9736,-2.0936,0;-2.277,-2.4567,0;-4.184,-3.0765,0;-2.4874,-3.4397,0;-3.4822,-.0688,0;-2.9805,.798,0;-3.0212,-1.7887,0;-3.442,-3.7546,0;-2.8119,-.8108,0;-2.0006,.5911,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-1.466,2.2386,0;2.2646,1.2597,0;1.0014,0,0;-3.8606,-5.7102,0;-.5889,-.8082,0;-4.6291,-4.5231,0;-2.6734,-4.9417,0;-1.8962,-.408,0;.5007,1.5426,0;-3.6513,-4.7324,0;-4.3442,-1.758,0;-1.8015,-2.3022,0;-4.6602,-3.2289,0;-2.1154,-3.7737,0;-3.9794,-.1212,0;-3.184,1.2547,0;-1.955,2.1345,0;-.9769,2.3428,0;-1.5701,2.7277,0;2.3692,1.7486,0;1.2948,-.4048,0;-4.3364,-5.8641,0;-3.4895,-6.0453,0;

Duplicates DB07540_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07540_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07540_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07540_s0_p0.sdf

Formula	C₁₅H₁₃N₃O₄S₂
MW	363.41
InChIKey	AKFVRSQELXTCFW-VJPGOYGMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
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	1.98
logP	4.3324
PSA	159.93
MR	95.6348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.75401
PM7_Total_Energy_ev	-4109.544
PM7_Electronic_Energy_ev	-28354.15613
PM7_Dipole_Debye	3.75388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-1.597
PM7_COSMO_Area_square_ang	345.22
PM7_COSMO_Volue_cubic_ang	383.23
PM7_Electron_Affinity_ev	1.597
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	3.8085770747026593
OPENEYE_Name	4-[5-[(1~{Z})-1-(2-imino-4-oxo-thiazolidin-5-ylidene)ethyl]-2-furyl]benzenesulfonamide
SMILES	c1cc(ccc1c2ccc(o2)C(=C3C(=O)NC(=N)S3)C)S(=O)(=O)N
Canonical_SMILES	N=C1NC(=O)/C(=C(/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)C)/S1
InChI	1/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/f/h16,18H,17H2
InChI_3D	1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-
AuxInfo	1/1/N:15,1,2,3,4,6,5,14,7,8,10,9,11,12,13,16,18,17,19,20,21,22,23,24/E:(2,3)(4,5)(20,21)/F:m/E:m/CRV:24.6/rA:37nCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s10w11;s14;w13;s12s13;;d12;;;s9s10;s11s13;s8s18d20d21;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s17;s18;s18;/rC:-3.9736,-2.0936,0;-2.277,-2.4567,0;-4.184,-3.0765,0;-2.4874,-3.4397,0;-3.4822,-.0688,0;-2.9805,.798,0;-3.0212,-1.7887,0;-3.442,-3.7546,0;-2.8119,-.8108,0;-2.0006,.5911,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-1.466,2.2386,0;2.2646,1.2597,0;1.0014,0,0;-3.8606,-5.7102,0;-.5889,-.8082,0;-4.6291,-4.5231,0;-2.6734,-4.9417,0;-1.8962,-.408,0;.5007,1.5426,0;-3.6513,-4.7324,0;-4.3442,-1.758,0;-1.8015,-2.3022,0;-4.6602,-3.2289,0;-2.1154,-3.7737,0;-3.9794,-.1212,0;-3.184,1.2547,0;-1.955,2.1345,0;-.9769,2.3428,0;-1.5701,2.7277,0;2.3692,1.7486,0;1.2948,-.4048,0;-4.3364,-5.8641,0;-3.4895,-6.0453,0;
Duplicates	DB07540_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07540_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07540_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07540_s0_p0.sdf