CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109416_t0 (10116)

Formula C₁₆H₁₂Cl₂N₄O₄S

MW 427.26

InChIKey TVYVEHUIKOECIX-RVJKNMGLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.77208

PSA 139.04

MR 105.088

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.36371

PM7_Total_Energy_ev -4761.80234

PM7_Electronic_Energy_ev -38004.74339

PM7_Dipole_Debye 3.77865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -1.641

PM7_COSMO_Area_square_ang 342.54

PM7_COSMO_Volue_cubic_ang 451.17

PM7_Electron_Affinity_ev 1.641

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -5.4555

PM7_Electronigativity_ev 5.4555

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 3.901229551710578

OPENEYE_Name (2~{S},8~{R})-6-cyano-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

SMILES C(#N)C1=C(N2C(=O)C(CN2C1)NC(=O)CSc3cc(ccc3Cl)Cl)C(=O)O

Canonical_SMILES N#CC1=C(C(=O)O)N2N(C1)C[C@@H](C2=O)NC(=O)CSc1cc(Cl)ccc1Cl

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/h1-3,11H,5-7H2,(H,20,23)(H,25,26)/f/h20,25H

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/h1-3,11H,5-7H2,(H,20,23)(H,25,26)/t11-/m0/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:2,3,4,1,13,14,16,8,6,7,15,5,12,9,10,11,26,27,17,20,19,18,23,21,24,22,25/rA:39cCCCCCCCCCCCCCCCCNNNNOOOOSClClHHHHHHHHHHHH/rB:;d2;;s4;s2d4;s3d5;s1;d8;;s9;;s8;;s10s14;s12;t1;s9s10;s13s14s18;s12s15;d10;d11;d12;s11;s5s16;s6;s7;s2;s3;s4;s13;s13;s14;s14;s15;s16;s16;s20;s24;/rC:-.9999,.0101,0;6.2316,5.1052,0;5.4792,4.4386,0;7.3822,3.8066,0;6.6299,3.14,0;7.1792,4.7859,0;5.6746,3.4526,0;;.5797,-.8148,0;2.4888,-.8311,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;6.0864,1.4954,0;-1.9999,.0201,0;1.5339,-.5155,0;1.544,.4845,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;.9227,-2.5125,0;6.8329,2.1608,0;7.9277,5.449,0;4.9261,2.7894,0;6.1322,5.5952,0;5.0054,4.5983,0;7.8567,3.649,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;6.4191,1.1222,0;5.7537,1.8687,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL109416_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109416_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109416_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109416_t0.sdf

Formula	C₁₆H₁₂Cl₂N₄O₄S
MW	427.26
InChIKey	TVYVEHUIKOECIX-RVJKNMGLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.77208
PSA	139.04
MR	105.088
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.36371
PM7_Total_Energy_ev	-4761.80234
PM7_Electronic_Energy_ev	-38004.74339
PM7_Dipole_Debye	3.77865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-1.641
PM7_COSMO_Area_square_ang	342.54
PM7_COSMO_Volue_cubic_ang	451.17
PM7_Electron_Affinity_ev	1.641
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-5.4555
PM7_Electronigativity_ev	5.4555
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	3.901229551710578
OPENEYE_Name	(2~{S},8~{R})-6-cyano-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES	C(#N)C1=C(N2C(=O)C(CN2C1)NC(=O)CSc3cc(ccc3Cl)Cl)C(=O)O
Canonical_SMILES	N#CC1=C(C(=O)O)N2N(C1)C[C@@H](C2=O)NC(=O)CSc1cc(Cl)ccc1Cl
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/h1-3,11H,5-7H2,(H,20,23)(H,25,26)/f/h20,25H
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/h1-3,11H,5-7H2,(H,20,23)(H,25,26)/t11-/m0/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:2,3,4,1,13,14,16,8,6,7,15,5,12,9,10,11,26,27,17,20,19,18,23,21,24,22,25/rA:39cCCCCCCCCCCCCCCCCNNNNOOOOSClClHHHHHHHHHHHH/rB:;d2;;s4;s2d4;s3d5;s1;d8;;s9;;s8;;s10s14;s12;t1;s9s10;s13s14s18;s12s15;d10;d11;d12;s11;s5s16;s6;s7;s2;s3;s4;s13;s13;s14;s14;s15;s16;s16;s20;s24;/rC:-.9999,.0101,0;6.2316,5.1052,0;5.4792,4.4386,0;7.3822,3.8066,0;6.6299,3.14,0;7.1792,4.7859,0;5.6746,3.4526,0;;.5797,-.8148,0;2.4888,-.8311,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;6.0864,1.4954,0;-1.9999,.0201,0;1.5339,-.5155,0;1.544,.4845,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;.9227,-2.5125,0;6.8329,2.1608,0;7.9277,5.449,0;4.9261,2.7894,0;6.1322,5.5952,0;5.0054,4.5983,0;7.8567,3.649,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;6.4191,1.1222,0;5.7537,1.8687,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL109416_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109416_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109416_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109416_t0.sdf