CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109416_t1 (10117)

Formula C₁₆H₁₁Cl₂N₄O₄S

MW 426.25

InChIKey BCFMKSOUQMBPOP-CXUZCXRENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.59468

PSA 139.37

MR 106.446

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.02345

PM7_Total_Energy_ev -4750.3628

PM7_Electronic_Energy_ev -37618.99085

PM7_Dipole_Debye 11.785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.54

PM7_LUMO_Energy_ev 1.231

PM7_COSMO_Area_square_ang 339.82

PM7_COSMO_Volue_cubic_ang 449.04

PM7_Electron_Affinity_ev -1.231

PM7_Ionization_Energy_ev 5.54

PM7_Energy_Gap_ev 6.771

PM7_Global_Hardness_ev 3.3855

PM7_Global_Softness_ev 0.29537734455767245

PM7_Chemical_Potential_ev -2.1545

PM7_Electronigativity_ev 2.1545

PM7_Back_Donation_Energy_ev -0.846375

PM7_Electrophilicity_ev 0.6855516541131296

OPENEYE_Name (2~{R},3~{S},6~{E},8~{R})-2-cyano-6-[2-(2,5-dichlorophenyl)sulfanylacetyl]imino-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate

SMILES C(#N)C1C(N2C(=O)C(=NC(=O)CSc3cc(ccc3Cl)Cl)CN2C1)C(=O)[O-]

Canonical_SMILES N#C[C@@H]1CN2N([C@@H]1C(=O)O)C(=O)/C(=N/C(=O)CSc1cc(Cl)ccc1Cl)/C2

InChI 1/C16H12Cl2N4O4S/c17-9-1-2-10(18)12(3-9)27-7-13(23)20-11-6-21-5-8(4-19)14(16(25)26)22(21)15(11)24/h1-3,8,14H,5-7H2,(H,25,26)/p-1/fC16H11Cl2N4O4S/q-1

InChI_3D 1S/C16H12Cl2N4O4S/c17-9-1-2-10(18)12(3-9)27-7-13(23)20-11-6-21-5-8(4-19)14(16(25)26)22(21)15(11)24/h1-3,8,14H,5-7H2,(H,25,26)/b20-11+/t8-,14+/m1/s1

AuxInfo 1/1/N:2,3,4,1,13,14,16,8,6,7,15,5,12,9,10,11,26,27,17,20,19,18,23,21,22,24,25/E:(25,26)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNNNNOOOO-SClClHHHHHHHHHHH/rB:;d2;;s4;s2d4;s3d5;s1;s8;;s9;;s8;;s10s14;s12;t1;s9s10;s13s14s18;s12w15;d10;d11;d12;s11;s5s16;s6;s7;s2;s3;s4;s8;s9;s13;s13;s14;s14;s16;s16;/rC:1.3064,1.1644,0;-8.0766,1.803,0;-7.0714,1.7958,0;-8.089,.068,0;-7.0838,.0609,0;-8.5803,.9391,0;-6.5699,.9247,0;;-.5952,-.8105,0;-2.5043,-.7942,0;.9159,-1.6932,0;-4.5926,-.8303,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-5.5926,-.8202,0;2.0529,1.8298,0;-1.5501,-.4949,0;-1.54,.5051,0;-4.0839,.0307,0;-2.8229,-1.7421,0;.9108,-2.6932,0;-4.1014,-1.7013,0;1.7844,-1.1976,0;-6.5925,-.8101,0;-9.5803,.9462,0;-5.57,.9176,0;-8.3242,2.2374,0;-6.8196,2.2278,0;-8.3427,-.3628,0;.3699,-.3364,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-5.5976,-1.3202,0;-5.5876,-.3202,0;

Duplicates CHEMBL109416_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109416_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109416_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109416_t1.sdf

Formula	C₁₆H₁₁Cl₂N₄O₄S
MW	426.25
InChIKey	BCFMKSOUQMBPOP-CXUZCXRENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.59468
PSA	139.37
MR	106.446
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.02345
PM7_Total_Energy_ev	-4750.3628
PM7_Electronic_Energy_ev	-37618.99085
PM7_Dipole_Debye	11.785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.54
PM7_LUMO_Energy_ev	1.231
PM7_COSMO_Area_square_ang	339.82
PM7_COSMO_Volue_cubic_ang	449.04
PM7_Electron_Affinity_ev	-1.231
PM7_Ionization_Energy_ev	5.54
PM7_Energy_Gap_ev	6.771
PM7_Global_Hardness_ev	3.3855
PM7_Global_Softness_ev	0.29537734455767245
PM7_Chemical_Potential_ev	-2.1545
PM7_Electronigativity_ev	2.1545
PM7_Back_Donation_Energy_ev	-0.846375
PM7_Electrophilicity_ev	0.6855516541131296
OPENEYE_Name	(2~{R},3~{S},6~{E},8~{R})-2-cyano-6-[2-(2,5-dichlorophenyl)sulfanylacetyl]imino-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	C(#N)C1C(N2C(=O)C(=NC(=O)CSc3cc(ccc3Cl)Cl)CN2C1)C(=O)[O-]
Canonical_SMILES	N#C[C@@H]1CN2N([C@@H]1C(=O)O)C(=O)/C(=N/C(=O)CSc1cc(Cl)ccc1Cl)/C2
InChI	1/C16H12Cl2N4O4S/c17-9-1-2-10(18)12(3-9)27-7-13(23)20-11-6-21-5-8(4-19)14(16(25)26)22(21)15(11)24/h1-3,8,14H,5-7H2,(H,25,26)/p-1/fC16H11Cl2N4O4S/q-1
InChI_3D	1S/C16H12Cl2N4O4S/c17-9-1-2-10(18)12(3-9)27-7-13(23)20-11-6-21-5-8(4-19)14(16(25)26)22(21)15(11)24/h1-3,8,14H,5-7H2,(H,25,26)/b20-11+/t8-,14+/m1/s1
AuxInfo	1/1/N:2,3,4,1,13,14,16,8,6,7,15,5,12,9,10,11,26,27,17,20,19,18,23,21,22,24,25/E:(25,26)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNNNNOOOO-SClClHHHHHHHHHHH/rB:;d2;;s4;s2d4;s3d5;s1;s8;;s9;;s8;;s10s14;s12;t1;s9s10;s13s14s18;s12w15;d10;d11;d12;s11;s5s16;s6;s7;s2;s3;s4;s8;s9;s13;s13;s14;s14;s16;s16;/rC:1.3064,1.1644,0;-8.0766,1.803,0;-7.0714,1.7958,0;-8.089,.068,0;-7.0838,.0609,0;-8.5803,.9391,0;-6.5699,.9247,0;;-.5952,-.8105,0;-2.5043,-.7942,0;.9159,-1.6932,0;-4.5926,-.8303,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-5.5926,-.8202,0;2.0529,1.8298,0;-1.5501,-.4949,0;-1.54,.5051,0;-4.0839,.0307,0;-2.8229,-1.7421,0;.9108,-2.6932,0;-4.1014,-1.7013,0;1.7844,-1.1976,0;-6.5925,-.8101,0;-9.5803,.9462,0;-5.57,.9176,0;-8.3242,2.2374,0;-6.8196,2.2278,0;-8.3427,-.3628,0;.3699,-.3364,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-5.5976,-1.3202,0;-5.5876,-.3202,0;
Duplicates	CHEMBL109416_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109416_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109416_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109416_t1.sdf