CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192340 (2534714)

Formula C₁₃H₁₀N₂O₄S₂

MW 322.35

InChIKey ALBBRHZCURHQIT-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 3.212

PSA 120.17

MR 80.1822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.46607

PM7_Total_Energy_ev -3638.05966

PM7_Electronic_Energy_ev -24163.50287

PM7_Dipole_Debye 4.70703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -1.452

PM7_COSMO_Area_square_ang 300.82

PM7_COSMO_Volue_cubic_ang 332.91

PM7_Electron_Affinity_ev 1.452

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -5.3565

PM7_Electronigativity_ev 5.3565

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 3.6742338647714177

OPENEYE_Name 1,1,3-trioxo-~{N}-(2-thienylmethyl)-1,2-benzothiazole-2-carboxamide

SMILES c1ccc2c(c1)C(=O)N(S2(=O)=O)C(=O)NCc3cccs3

Canonical_SMILES O=C(N1C(=O)c2c(S1(=O)=O)cccc2)NCc1cccs1

InChI 1/C13H10N2O4S2/c16-12-10-5-1-2-6-11(10)21(18,19)15(12)13(17)14-8-9-4-3-7-20-9/h1-7H,8H2,(H,14,17)/f/h14H

InChI_3D 1S/C13H10N2O4S2/c16-12-10-5-1-2-6-11(10)21(18,19)15(12)13(17)14-8-9-4-3-7-20-9/h1-7H,8H2,(H,14,17)

AuxInfo 1/1/N:1,2,3,6,4,5,7,13,10,8,9,11,12,15,14,16,17,18,19,20,21/E:(18,19)/F:m/E:m/CRV:21.6/rA:31nCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;s8;;s10;s11s12;s12s13;d11;d12;;;s7s10;s9s14d18d19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s15;/rC:;0,1.0058,0;8.3283,-.8651,0;.868,-.4979,0;.868,1.5137,0;7.3754,-1.1733,0;8.327,.1349,0;1.736,-.0013,0;1.736,1.0058,0;6.7858,-.3636,0;2.6938,-.3126,0;4.2858,.5023,0;5.7858,-.3637,0;3.2858,.5022,0;4.7858,-.3637,0;3.0028,-1.2637,0;4.7857,1.3683,0;2.2871,2.2304,0;3.5598,1.8168,0;7.3771,.4485,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;8.7328,-1.159,0;.8677,-.9979,0;.868,2.0137,0;7.2209,-1.6488,0;8.7321,.428,0;5.7858,.1363,0;5.7859,-.8637,0;4.5359,-.7968,0;

Duplicates CHEMBL5192340

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192340.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192340.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192340.sdf

Formula	C₁₃H₁₀N₂O₄S₂
MW	322.35
InChIKey	ALBBRHZCURHQIT-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	3.212
PSA	120.17
MR	80.1822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.46607
PM7_Total_Energy_ev	-3638.05966
PM7_Electronic_Energy_ev	-24163.50287
PM7_Dipole_Debye	4.70703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-1.452
PM7_COSMO_Area_square_ang	300.82
PM7_COSMO_Volue_cubic_ang	332.91
PM7_Electron_Affinity_ev	1.452
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-5.3565
PM7_Electronigativity_ev	5.3565
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	3.6742338647714177
OPENEYE_Name	1,1,3-trioxo-~{N}-(2-thienylmethyl)-1,2-benzothiazole-2-carboxamide
SMILES	c1ccc2c(c1)C(=O)N(S2(=O)=O)C(=O)NCc3cccs3
Canonical_SMILES	O=C(N1C(=O)c2c(S1(=O)=O)cccc2)NCc1cccs1
InChI	1/C13H10N2O4S2/c16-12-10-5-1-2-6-11(10)21(18,19)15(12)13(17)14-8-9-4-3-7-20-9/h1-7H,8H2,(H,14,17)/f/h14H
InChI_3D	1S/C13H10N2O4S2/c16-12-10-5-1-2-6-11(10)21(18,19)15(12)13(17)14-8-9-4-3-7-20-9/h1-7H,8H2,(H,14,17)
AuxInfo	1/1/N:1,2,3,6,4,5,7,13,10,8,9,11,12,15,14,16,17,18,19,20,21/E:(18,19)/F:m/E:m/CRV:21.6/rA:31nCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;s8;;s10;s11s12;s12s13;d11;d12;;;s7s10;s9s14d18d19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s15;/rC:;0,1.0058,0;8.3283,-.8651,0;.868,-.4979,0;.868,1.5137,0;7.3754,-1.1733,0;8.327,.1349,0;1.736,-.0013,0;1.736,1.0058,0;6.7858,-.3636,0;2.6938,-.3126,0;4.2858,.5023,0;5.7858,-.3637,0;3.2858,.5022,0;4.7858,-.3637,0;3.0028,-1.2637,0;4.7857,1.3683,0;2.2871,2.2304,0;3.5598,1.8168,0;7.3771,.4485,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;8.7328,-1.159,0;.8677,-.9979,0;.868,2.0137,0;7.2209,-1.6488,0;8.7321,.428,0;5.7858,.1363,0;5.7859,-.8637,0;4.5359,-.7968,0;
Duplicates	CHEMBL5192340
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192340.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192340.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192340.sdf