CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196484_t1 (2539275)

Formula C₂₃H₁₇Cl₂N₆O₆

MW 544.33

InChIKey LIJIAAXHNOJKMP-VZFUMATMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.94

logP 5.945

PSA 178.27

MR 138.849

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.24446

PM7_Total_Energy_ev -6475.14655

PM7_Electronic_Energy_ev -55794.93142

PM7_Dipole_Debye 28.09495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.488

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 488.42

PM7_COSMO_Volue_cubic_ang 578.98

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 5.488

PM7_Energy_Gap_ev 5.593

PM7_Global_Hardness_ev 2.7965

PM7_Global_Softness_ev 0.3575898444484177

PM7_Chemical_Potential_ev -2.6915

PM7_Electronigativity_ev 2.6915

PM7_Back_Donation_Energy_ev -0.699125

PM7_Electrophilicity_ev 1.2952212140175219

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

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)Nc1ccccc1N(=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)/p-1/fC23H17Cl2N6O6/h27,29-30H/q-1

InChI_3D 1S/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)/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:m/E:m/CRV:31.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-ClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;s8;;d3;s5d9;d6s10;;d4s11;s6d14;d10s14;;w18;s9;s18;s19;s10;s7d8;s11s14;s12s13;s20;s21s27;s15;d29;d20;d21;d22;d29;s22;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s23;s23;s23;s25;s26;s27;s28;/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;

Duplicates CHEMBL5196484_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196484_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196484_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196484_t1.sdf

Formula	C₂₃H₁₇Cl₂N₆O₆
MW	544.33
InChIKey	LIJIAAXHNOJKMP-VZFUMATMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.94
logP	5.945
PSA	178.27
MR	138.849
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.24446
PM7_Total_Energy_ev	-6475.14655
PM7_Electronic_Energy_ev	-55794.93142
PM7_Dipole_Debye	28.09495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.488
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	488.42
PM7_COSMO_Volue_cubic_ang	578.98
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	5.488
PM7_Energy_Gap_ev	5.593
PM7_Global_Hardness_ev	2.7965
PM7_Global_Softness_ev	0.3575898444484177
PM7_Chemical_Potential_ev	-2.6915
PM7_Electronigativity_ev	2.6915
PM7_Back_Donation_Energy_ev	-0.699125
PM7_Electrophilicity_ev	1.2952212140175219
OPENEYE_Name	(~{E})-4-[2-[4-[3,5-dichloro-2-methyl-4-(2-nitroanilino)anilino]pyridine-3-carbonyl]hydrazino]-4-oxo-but-2-enoate
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)Nc1ccccc1N(=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)/p-1/fC23H17Cl2N6O6/h27,29-30H/q-1
InChI_3D	1S/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)/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:m/E:m/CRV:31.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-ClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;s8;;d3;s5d9;d6s10;;d4s11;s6d14;d10s14;;w18;s9;s18;s19;s10;s7d8;s11s14;s12s13;s20;s21s27;s15;d29;d20;d21;d22;d29;s22;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s23;s23;s23;s25;s26;s27;s28;/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;
Duplicates	CHEMBL5196484_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196484_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196484_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196484_t1.sdf