CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08481_t1 (8089)

Formula C₁₆H₁₄N₂O₄S₂

MW 362.42

InChIKey MXAPQGDBWFYKKX-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 4.2548

PSA 122.42

MR 97.0387

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.65901

PM7_Total_Energy_ev -4060.25984

PM7_Electronic_Energy_ev -28120.05119

PM7_Dipole_Debye 7.36466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -1.629

PM7_COSMO_Area_square_ang 357.99

PM7_COSMO_Volue_cubic_ang 389.73

PM7_Electron_Affinity_ev 1.629

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 7.26

PM7_Global_Hardness_ev 3.63

PM7_Global_Softness_ev 0.27548209366391185

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -0.9075

PM7_Electrophilicity_ev 3.8095152892561983

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

SMILES c1cc(ccc1C)S(=O)(=O)N=C2NC(=O)C(=Cc3ccc(o3)C)S2

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)/N=C1/S/C(=Cc2ccc(o2)C)/C(=O)N1

InChI 1/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/f/h17H

InChI_3D 1S/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/b14-9-

AuxInfo 1/1/N:15,16,1,2,6,5,3,4,14,7,10,9,8,11,12,13,17,18,19,20,21,22,23,24/E:(3,4)(7,8)(20,21)/F:m/E:m/CRV:24.6/rA:38nCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s11;;s9w11;s7;s10;s12s13;w13;d12;;;s9s10;s11s13;s8s18d20d21;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;/rC:3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;-.7949,2.9799,0;-1.2956,3.8473,0;3.1036,5.1813,0;2.683,3.2154,0;-1.466,2.2386,0;-2.2758,3.6414,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;3.3128,6.1592,0;-3.018,4.3116,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;3.4516,2.0283,0;1.4959,2.4467,0;-2.3813,2.6424,0;.5007,1.5426,0;2.4738,2.2375,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.2977,2.927,0;-1.0917,4.3038,0;-1.6291,.9258,0;2.8239,6.2638,0;3.8017,6.0546,0;3.4174,6.6481,0;-3.3531,3.9405,0;-2.6829,4.6827,0;-3.3891,4.6467,0;1.2948,-.4048,0;

Duplicates DB08481_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08481_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08481_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08481_t1.sdf

Formula	C₁₆H₁₄N₂O₄S₂
MW	362.42
InChIKey	MXAPQGDBWFYKKX-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	4.2548
PSA	122.42
MR	97.0387
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.65901
PM7_Total_Energy_ev	-4060.25984
PM7_Electronic_Energy_ev	-28120.05119
PM7_Dipole_Debye	7.36466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-1.629
PM7_COSMO_Area_square_ang	357.99
PM7_COSMO_Volue_cubic_ang	389.73
PM7_Electron_Affinity_ev	1.629
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	7.26
PM7_Global_Hardness_ev	3.63
PM7_Global_Softness_ev	0.27548209366391185
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-0.9075
PM7_Electrophilicity_ev	3.8095152892561983
OPENEYE_Name	(~{N}~{E})-4-methyl-~{N}-[(5~{Z})-5-[(5-methyl-2-furyl)methylene]-4-oxo-thiazolidin-2-ylidene]benzenesulfonamide
SMILES	c1cc(ccc1C)S(=O)(=O)N=C2NC(=O)C(=Cc3ccc(o3)C)S2
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)/N=C1/S/C(=Cc2ccc(o2)C)/C(=O)N1
InChI	1/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/f/h17H
InChI_3D	1S/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/b14-9-
AuxInfo	1/1/N:15,16,1,2,6,5,3,4,14,7,10,9,8,11,12,13,17,18,19,20,21,22,23,24/E:(3,4)(7,8)(20,21)/F:m/E:m/CRV:24.6/rA:38nCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s11;;s9w11;s7;s10;s12s13;w13;d12;;;s9s10;s11s13;s8s18d20d21;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;/rC:3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;-.7949,2.9799,0;-1.2956,3.8473,0;3.1036,5.1813,0;2.683,3.2154,0;-1.466,2.2386,0;-2.2758,3.6414,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;3.3128,6.1592,0;-3.018,4.3116,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;3.4516,2.0283,0;1.4959,2.4467,0;-2.3813,2.6424,0;.5007,1.5426,0;2.4738,2.2375,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.2977,2.927,0;-1.0917,4.3038,0;-1.6291,.9258,0;2.8239,6.2638,0;3.8017,6.0546,0;3.4174,6.6481,0;-3.3531,3.9405,0;-2.6829,4.6827,0;-3.3891,4.6467,0;1.2948,-.4048,0;
Duplicates	DB08481_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08481_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08481_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08481_t1.sdf