CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07539_s0_p0 (7000)

Formula C₁₅H₁₀N₂O₄S

MW 314.32

InChIKey JLRKRQCTYQGDKJ-AXLNRMEONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.212

PSA 128.69

MR 86.7927

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.88222

PM7_Total_Energy_ev -3706.19416

PM7_Electronic_Energy_ev -23582.83272

PM7_Dipole_Debye 2.28918

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.889

PM7_COSMO_Area_square_ang 312.38

PM7_COSMO_Volue_cubic_ang 339.47

PM7_Electron_Affinity_ev 1.889

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.085

PM7_Global_Hardness_ev 3.5425

PM7_Global_Softness_ev 0.2822865208186309

PM7_Chemical_Potential_ev -5.4315

PM7_Electronigativity_ev 5.4315

PM7_Back_Donation_Energy_ev -0.885625

PM7_Electrophilicity_ev 4.163894460127029

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

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

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

InChI 1/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/f/h16-17,19H

InChI_3D 1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-

AuxInfo 1/1/N:1,2,3,4,6,5,14,7,8,10,9,11,12,15,13,16,17,18,19,21,20,22/E:(1,2)(3,4)(19,20)/F:1,2,3,4,6,5,14,7,8,10,9,11,12,15,13,16,17,18,21,19,20,22/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s10w11;s8;w13;s12s13;d12;d15;s9s10;s15;s11s13;s1;s2;s3;s4;s5;s6;s14;s16;s17;s21;/rC:-1.4867,5.5703,0;.0998,4.8681,0;-1.0799,6.4895,0;.5067,5.7873,0;-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;.3236,7.5171,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;1.3179,7.6238,0;-.7948,2.9861,0;-.266,8.3248,0;.5007,1.5426,0;-1.9838,5.5162,0;.394,4.4638,0;-1.3759,6.8925,0;1.004,5.8392,0;-2.6495,3.9772,0;-2.8136,2.3963,0;-1.6291,.9258,0;2.3692,1.7486,0;1.2948,-.4048,0;-.0636,8.782,0;

Duplicates DB07539_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07539_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07539_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07539_s0_p0.sdf

Formula	C₁₅H₁₀N₂O₄S
MW	314.32
InChIKey	JLRKRQCTYQGDKJ-AXLNRMEONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.212
PSA	128.69
MR	86.7927
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.88222
PM7_Total_Energy_ev	-3706.19416
PM7_Electronic_Energy_ev	-23582.83272
PM7_Dipole_Debye	2.28918
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.889
PM7_COSMO_Area_square_ang	312.38
PM7_COSMO_Volue_cubic_ang	339.47
PM7_Electron_Affinity_ev	1.889
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.085
PM7_Global_Hardness_ev	3.5425
PM7_Global_Softness_ev	0.2822865208186309
PM7_Chemical_Potential_ev	-5.4315
PM7_Electronigativity_ev	5.4315
PM7_Back_Donation_Energy_ev	-0.885625
PM7_Electrophilicity_ev	4.163894460127029
OPENEYE_Name	4-[5-[(~{Z})-(2-imino-4-oxo-thiazolidin-5-ylidene)methyl]-2-furyl]benzoic acid
SMILES	c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=N)S3)C(=O)O
Canonical_SMILES	N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)C(=O)O)/S1
InChI	1/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/f/h16-17,19H
InChI_3D	1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-
AuxInfo	1/1/N:1,2,3,4,6,5,14,7,8,10,9,11,12,15,13,16,17,18,19,21,20,22/E:(1,2)(3,4)(19,20)/F:1,2,3,4,6,5,14,7,8,10,9,11,12,15,13,16,17,18,21,19,20,22/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s10w11;s8;w13;s12s13;d12;d15;s9s10;s15;s11s13;s1;s2;s3;s4;s5;s6;s14;s16;s17;s21;/rC:-1.4867,5.5703,0;.0998,4.8681,0;-1.0799,6.4895,0;.5067,5.7873,0;-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;.3236,7.5171,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;1.3179,7.6238,0;-.7948,2.9861,0;-.266,8.3248,0;.5007,1.5426,0;-1.9838,5.5162,0;.394,4.4638,0;-1.3759,6.8925,0;1.004,5.8392,0;-2.6495,3.9772,0;-2.8136,2.3963,0;-1.6291,.9258,0;2.3692,1.7486,0;1.2948,-.4048,0;-.0636,8.782,0;
Duplicates	DB07539_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07539_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07539_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07539_s0_p0.sdf