CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193808 (2536357)

Formula C₁₇H₁₃Cl₃N₆O₂

MW 439.69

InChIKey HMJCCCZGONVSSL-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.4387

PSA 114.93

MR 108.766

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.539

PM7_Total_Energy_ev -4770.54188

PM7_Electronic_Energy_ev -35326.70386

PM7_Dipole_Debye 6.88962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.511

PM7_COSMO_Area_square_ang 400.07

PM7_COSMO_Volue_cubic_ang 450.4

PM7_Electron_Affinity_ev 1.511

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.147

PM7_Global_Hardness_ev 3.5735

PM7_Global_Softness_ev 0.2798376941374003

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -0.893375

PM7_Electrophilicity_ev 3.6172016580383377

OPENEYE_Name 5-amino-1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-~{N}-phenyl-triazole-4-carboxamide

SMILES c1ccc(cc1)NC(=O)c2c(n(nn2)CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)N

Canonical_SMILES O=C(Nc1c(Cl)cc(cc1Cl)Cl)Cn1nnc(c1N)C(=O)Nc1ccccc1

InChI 1/C17H13Cl3N6O2/c18-9-6-11(19)14(12(20)7-9)23-13(27)8-26-16(21)15(24-25-26)17(28)22-10-4-2-1-3-5-10/h1-7H,8,21H2,(H,22,28)(H,23,27)/f/h22-23H

InChI_3D 1S/C17H13Cl3N6O2/c18-9-6-11(19)14(12(20)7-9)23-13(27)8-26-16(21)15(24-25-26)17(28)22-10-4-2-1-3-5-10/h1-7H,8,21H2,(H,22,28)(H,23,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,17,10,8,11,12,16,9,13,14,15,26,27,28,21,22,23,18,19,20,25,24/E:(2,3)(4,5)(6,7)(11,12)(19,20)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNOOClClClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;;d13;s13;;s16;s13;d18;s14s17s19;s14;s8s15;s9s16;d15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s21;s21;s22;s23;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-1.2449,6.54,0;.4902,6.5477,0;-.7722,-2.5306,0;-.3706,5.0413,0;-.3826,7.0464,0;-1.2433,5.54,0;.5006,5.5426,0;;-.3065,.9518,0;-.5888,-.8082,0;.4977,3.5426,0;.4993,2.5426,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-.369,4.0413,0;-1.5832,-.7024,0;1.363,4.0439,0;-.3885,8.0464,0;-2.1079,5.0373,0;1.3689,5.0465,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;-1.6791,6.7881,0;.9213,6.8009,0;.9993,2.5434,0;-.0007,2.5418,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;-.8017,3.7906,0;

Duplicates CHEMBL5193808

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193808.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193808.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193808.sdf

Formula	C₁₇H₁₃Cl₃N₆O₂
MW	439.69
InChIKey	HMJCCCZGONVSSL-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.4387
PSA	114.93
MR	108.766
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.539
PM7_Total_Energy_ev	-4770.54188
PM7_Electronic_Energy_ev	-35326.70386
PM7_Dipole_Debye	6.88962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.511
PM7_COSMO_Area_square_ang	400.07
PM7_COSMO_Volue_cubic_ang	450.4
PM7_Electron_Affinity_ev	1.511
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.147
PM7_Global_Hardness_ev	3.5735
PM7_Global_Softness_ev	0.2798376941374003
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-0.893375
PM7_Electrophilicity_ev	3.6172016580383377
OPENEYE_Name	5-amino-1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-~{N}-phenyl-triazole-4-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2c(n(nn2)CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)N
Canonical_SMILES	O=C(Nc1c(Cl)cc(cc1Cl)Cl)Cn1nnc(c1N)C(=O)Nc1ccccc1
InChI	1/C17H13Cl3N6O2/c18-9-6-11(19)14(12(20)7-9)23-13(27)8-26-16(21)15(24-25-26)17(28)22-10-4-2-1-3-5-10/h1-7H,8,21H2,(H,22,28)(H,23,27)/f/h22-23H
InChI_3D	1S/C17H13Cl3N6O2/c18-9-6-11(19)14(12(20)7-9)23-13(27)8-26-16(21)15(24-25-26)17(28)22-10-4-2-1-3-5-10/h1-7H,8,21H2,(H,22,28)(H,23,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,17,10,8,11,12,16,9,13,14,15,26,27,28,21,22,23,18,19,20,25,24/E:(2,3)(4,5)(6,7)(11,12)(19,20)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNOOClClClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;;d13;s13;;s16;s13;d18;s14s17s19;s14;s8s15;s9s16;d15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s21;s21;s22;s23;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-1.2449,6.54,0;.4902,6.5477,0;-.7722,-2.5306,0;-.3706,5.0413,0;-.3826,7.0464,0;-1.2433,5.54,0;.5006,5.5426,0;;-.3065,.9518,0;-.5888,-.8082,0;.4977,3.5426,0;.4993,2.5426,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-.369,4.0413,0;-1.5832,-.7024,0;1.363,4.0439,0;-.3885,8.0464,0;-2.1079,5.0373,0;1.3689,5.0465,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;-1.6791,6.7881,0;.9213,6.8009,0;.9993,2.5434,0;-.0007,2.5418,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;-.8017,3.7906,0;
Duplicates	CHEMBL5193808
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193808.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193808.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193808.sdf