CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196484_t0 (2539274)

Formula C₂₃H₁₈Cl₂N₆O₆

MW 545.34

InChIKey LIJIAAXHNOJKMP-CJJSIPIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.62

logP 5.8364

PSA 182.11

MR 137.269

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.79388

PM7_Total_Energy_ev -6486.45446

PM7_Electronic_Energy_ev -55993.09692

PM7_Dipole_Debye 4.47883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -1.596

PM7_COSMO_Area_square_ang 490.3

PM7_COSMO_Volue_cubic_ang 580.47

PM7_Electron_Affinity_ev 1.596

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -5.208

PM7_Electronigativity_ev 5.208

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 3.754604651162791

OPENEYE_Name (~{E})-4-[2-[4-[3,5-dichloro-2-methyl-4-(2-nitroanilino)anilino]pyridine-3-carbonyl]hydrazino]-4-oxo-but-2-enoic acid

SMILES c1ccc(c(c1)Nc2c(cc(c(c2Cl)C)Nc3ccncc3C(=O)NNC(=O)C=CC(=O)O)Cl)[N+](=O)[O-]

Canonical_SMILES O=C(NNC(=O)c1cnccc1Nc1cc(Cl)c(c(c1C)Cl)Nc1ccccc1[N](=O)O)/C=C/C(=O)O

InChI 1/C23H18Cl2N6O6/c1-12-17(10-14(24)22(21(12)25)28-16-4-2-3-5-18(16)31(36)37)27-15-8-9-26-11-13(15)23(35)30-29-19(32)6-7-20(33)34/h2-11,28H,1H3,(H,26,27)(H,29,32)(H,30,35)(H,33,34)/f/h27,29-30,33H

InChI_3D 1S/C23H19Cl2N6O6/c1-12-17(10-14(24)22(21(12)25)28-16-4-2-3-5-18(16)31(36)37)27-15-8-9-26-11-13(15)23(35)30-29-19(32)6-7-20(33)34/h2-11,28H,1H3,(H,26,27)(H,29,32)(H,30,35)(H,33,34)(H,36,37)/b7-6+

AuxInfo 1/1/N:23,1,2,3,4,18,19,5,7,6,8,10,9,16,12,11,13,15,21,22,17,14,20,36,37,24,26,25,28,27,29,32,33,35,31,30,34/E:(33,34)(36,37)/F:23,1,2,3,4,18,19,5,7,6,8,10,9,16,12,11,13,15,21,22,17,14,20,36,37,24,26,25,28,27,29,32,35,33,31,30,34/E:(36,37)/CRV:31.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;s8;;d3;s5d9;d6s10;;d4s11;s6d14;d10s14;;w18;s9;s18;s19;s10;s7d8;s11s14;s12s13;s20;s21s27;s15;s29;d20;d21;d22;d29;s22;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s23;s23;s23;s25;s26;s27;s28;s35;/rC:-5.8388,-1.3582,0;-6.7099,-1.8493,0;-4.975,-1.862,0;-6.7173,-2.8544,0;-.8675,.4975,0;-1.7328,-1.7512,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.8675,-3.2552,0;-4.9824,-2.8672,0;;-.866,-2.25,0;-2.6025,-3.2527,0;-5.8536,-3.3685,0;-2.601,-2.2475,0;-1.7357,-3.7616,0;5.1969,-.0088,0;6.0636,.49,0;1.7328,-.0038,0;4.3316,.4925,0;6.9289,-.0113,0;-.0007,-3.7539,0;0,2.0104,0;-3.4707,-3.7489,0;0,-1.75,0;2.5995,.495,0;3.4648,-.0063,0;-5.8609,-4.3685,0;-6.7306,-4.8621,0;1.7313,-1.0038,0;4.333,1.4925,0;6.9275,-1.0113,0;-4.9986,-4.8748,0;7.7957,.4874,0;-3.4656,-1.745,0;-1.7372,-4.7616,0;-5.8351,-.8582,0;-7.1407,-1.5955,0;-4.5405,-1.6146,0;-7.1529,-3.1,0;-1.3001,.2469,0;-1.7321,-1.2512,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1962,-.5088,0;6.0644,.99,0;.2486,-3.3205,0;-.2501,-4.1873,0;.4327,-4.0033,0;-3.4729,-4.2489,0;.433,-2,0;2.6003,.995,0;3.4641,-.5063,0;8.2283,.2368,0;

Duplicates CHEMBL5196484_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196484_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196484_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196484_t0.sdf

Formula	C₂₃H₁₈Cl₂N₆O₆
MW	545.34
InChIKey	LIJIAAXHNOJKMP-CJJSIPIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.62
logP	5.8364
PSA	182.11
MR	137.269
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.79388
PM7_Total_Energy_ev	-6486.45446
PM7_Electronic_Energy_ev	-55993.09692
PM7_Dipole_Debye	4.47883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-1.596
PM7_COSMO_Area_square_ang	490.3
PM7_COSMO_Volue_cubic_ang	580.47
PM7_Electron_Affinity_ev	1.596
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-5.208
PM7_Electronigativity_ev	5.208
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	3.754604651162791
OPENEYE_Name	(~{E})-4-[2-[4-[3,5-dichloro-2-methyl-4-(2-nitroanilino)anilino]pyridine-3-carbonyl]hydrazino]-4-oxo-but-2-enoic acid
SMILES	c1ccc(c(c1)Nc2c(cc(c(c2Cl)C)Nc3ccncc3C(=O)NNC(=O)C=CC(=O)O)Cl)[N+](=O)[O-]
Canonical_SMILES	O=C(NNC(=O)c1cnccc1Nc1cc(Cl)c(c(c1C)Cl)Nc1ccccc1[N](=O)O)/C=C/C(=O)O
InChI	1/C23H18Cl2N6O6/c1-12-17(10-14(24)22(21(12)25)28-16-4-2-3-5-18(16)31(36)37)27-15-8-9-26-11-13(15)23(35)30-29-19(32)6-7-20(33)34/h2-11,28H,1H3,(H,26,27)(H,29,32)(H,30,35)(H,33,34)/f/h27,29-30,33H
InChI_3D	1S/C23H19Cl2N6O6/c1-12-17(10-14(24)22(21(12)25)28-16-4-2-3-5-18(16)31(36)37)27-15-8-9-26-11-13(15)23(35)30-29-19(32)6-7-20(33)34/h2-11,28H,1H3,(H,26,27)(H,29,32)(H,30,35)(H,33,34)(H,36,37)/b7-6+
AuxInfo	1/1/N:23,1,2,3,4,18,19,5,7,6,8,10,9,16,12,11,13,15,21,22,17,14,20,36,37,24,26,25,28,27,29,32,33,35,31,30,34/E:(33,34)(36,37)/F:23,1,2,3,4,18,19,5,7,6,8,10,9,16,12,11,13,15,21,22,17,14,20,36,37,24,26,25,28,27,29,32,35,33,31,30,34/E:(36,37)/CRV:31.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;s8;;d3;s5d9;d6s10;;d4s11;s6d14;d10s14;;w18;s9;s18;s19;s10;s7d8;s11s14;s12s13;s20;s21s27;s15;s29;d20;d21;d22;d29;s22;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s23;s23;s23;s25;s26;s27;s28;s35;/rC:-5.8388,-1.3582,0;-6.7099,-1.8493,0;-4.975,-1.862,0;-6.7173,-2.8544,0;-.8675,.4975,0;-1.7328,-1.7512,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.8675,-3.2552,0;-4.9824,-2.8672,0;;-.866,-2.25,0;-2.6025,-3.2527,0;-5.8536,-3.3685,0;-2.601,-2.2475,0;-1.7357,-3.7616,0;5.1969,-.0088,0;6.0636,.49,0;1.7328,-.0038,0;4.3316,.4925,0;6.9289,-.0113,0;-.0007,-3.7539,0;0,2.0104,0;-3.4707,-3.7489,0;0,-1.75,0;2.5995,.495,0;3.4648,-.0063,0;-5.8609,-4.3685,0;-6.7306,-4.8621,0;1.7313,-1.0038,0;4.333,1.4925,0;6.9275,-1.0113,0;-4.9986,-4.8748,0;7.7957,.4874,0;-3.4656,-1.745,0;-1.7372,-4.7616,0;-5.8351,-.8582,0;-7.1407,-1.5955,0;-4.5405,-1.6146,0;-7.1529,-3.1,0;-1.3001,.2469,0;-1.7321,-1.2512,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1962,-.5088,0;6.0644,.99,0;.2486,-3.3205,0;-.2501,-4.1873,0;.4327,-4.0033,0;-3.4729,-4.2489,0;.433,-2,0;2.6003,.995,0;3.4641,-.5063,0;8.2283,.2368,0;
Duplicates	CHEMBL5196484_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196484_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196484_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196484_t0.sdf