CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07531 (6991)

Formula C₁₄H₁₀N₂O₅S₂

MW 350.36

InChIKey JNPRTUHVCHGFHJ-GFJIPZKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 4.0278

PSA 153.15

MR 87.8261

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.57697

PM7_Total_Energy_ev -4055.9098

PM7_Electronic_Energy_ev -26190.77678

PM7_Dipole_Debye 4.18247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -1.959

PM7_COSMO_Area_square_ang 327.7

PM7_COSMO_Volue_cubic_ang 358.77

PM7_Electron_Affinity_ev 1.959

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -5.517

PM7_Electronigativity_ev 5.517

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 4.277303119730186

OPENEYE_Name 4-[5-[(~{Z})-(2,4-dioxothiazolidin-5-ylidene)methyl]-2-furyl]benzenesulfonamide

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

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

InChI 1/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/f/h16H,15H2

InChI_3D 1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-

AuxInfo 1/1/N:1,2,6,3,4,5,14,7,10,8,9,11,12,13,16,15,17,18,19,20,21,22,23/E:(1,2)(4,5)(19,20)/F:m/E:m/CRV:23.6/rA:33nCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s10w11;s12s13;;d12;d13;;;s9s10;s11s13;s8s16d19d20;s1;s2;s3;s4;s5;s6;s14;s15;s16;s16;/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;1.0014,0,0;.7283,8.4315,0;-.5889,-.8082,0;2.2646,1.2597,0;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;1.2948,-.4048,0;1.2255,8.4849,0;.4335,8.8354,0;

Duplicates DB07531

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07531.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07531.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07531.sdf

Formula	C₁₄H₁₀N₂O₅S₂
MW	350.36
InChIKey	JNPRTUHVCHGFHJ-GFJIPZKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	4.0278
PSA	153.15
MR	87.8261
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.57697
PM7_Total_Energy_ev	-4055.9098
PM7_Electronic_Energy_ev	-26190.77678
PM7_Dipole_Debye	4.18247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-1.959
PM7_COSMO_Area_square_ang	327.7
PM7_COSMO_Volue_cubic_ang	358.77
PM7_Electron_Affinity_ev	1.959
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-5.517
PM7_Electronigativity_ev	5.517
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	4.277303119730186
OPENEYE_Name	4-[5-[(~{Z})-(2,4-dioxothiazolidin-5-ylidene)methyl]-2-furyl]benzenesulfonamide
SMILES	c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=O)S3)S(=O)(=O)N
Canonical_SMILES	O=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)/S1
InChI	1/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/f/h16H,15H2
InChI_3D	1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-
AuxInfo	1/1/N:1,2,6,3,4,5,14,7,10,8,9,11,12,13,16,15,17,18,19,20,21,22,23/E:(1,2)(4,5)(19,20)/F:m/E:m/CRV:23.6/rA:33nCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s10w11;s12s13;;d12;d13;;;s9s10;s11s13;s8s16d19d20;s1;s2;s3;s4;s5;s6;s14;s15;s16;s16;/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;1.0014,0,0;.7283,8.4315,0;-.5889,-.8082,0;2.2646,1.2597,0;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;1.2948,-.4048,0;1.2255,8.4849,0;.4335,8.8354,0;
Duplicates	DB07531
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07531.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07531.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07531.sdf