CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195185_p7 (2537870)

Formula C₂₃H₂₂Cl₄N₉O₂

MW 598.3

InChIKey FQCZNDONBCUOTC-RMMSYLHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.8

logP 4.1772

PSA 141.16

MR 152.6

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.82204

PM7_Total_Energy_ev -6447.34515

PM7_Electronic_Energy_ev -58362.28594

PM7_Dipole_Debye 41.97211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.584

PM7_LUMO_Energy_ev -4.181

PM7_COSMO_Area_square_ang 533.43

PM7_COSMO_Volue_cubic_ang 638.7

PM7_Electron_Affinity_ev 4.181

PM7_Ionization_Energy_ev 10.584

PM7_Energy_Gap_ev 6.403

PM7_Global_Hardness_ev 3.2015

PM7_Global_Softness_ev 0.31235358425737936

PM7_Chemical_Potential_ev -7.3825

PM7_Electronigativity_ev 7.3825

PM7_Back_Donation_Energy_ev -0.800375

PM7_Electrophilicity_ev 8.511839176948305

OPENEYE_Name [2-[[6-[[5-chloro-4-[2-[(2,2,2-trichloroacetyl)amino]anilino]pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]amino]-2-oxo-ethyl]-dimethyl-ammonium

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)C[NH+](C)C)Cl)NC(=O)C(Cl)(Cl)Cl

Canonical_SMILES C[NH+](CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1NC(=O)C(Cl)(Cl)Cl)Cl)C

InChI 1/C23H21Cl4N9O2/c1-36(2)11-18(37)32-19-13-8-7-12(9-17(13)34-35-19)29-22-28-10-14(24)20(33-22)30-15-5-3-4-6-16(15)31-21(38)23(25,26)27/h3-10H,11H2,1-2H3,(H,31,38)(H2,28,29,30,33)(H2,32,34,35,37)/p+1/fC23H22Cl4N9O2/h29-32,34,36H/q+1

InChI_3D 1S/C23H21Cl4N9O2/c1-36(2)11-18(37)32-19-13-8-7-12(9-17(13)34-35-19)29-22-28-10-14(24)20(33-22)30-15-5-3-4-6-16(15)31-21(38)23(25,26)27/h3-10H,11H2,1-2H3,(H,31,38)(H2,28,29,30,33)(H2,32,34,35,37)/p+1

AuxInfo 1/1/N:20,21,1,2,4,5,6,3,7,8,22,11,9,14,12,13,10,18,15,16,19,17,23,35,36,37,38,24,29,28,30,31,25,27,26,32,33,34/E:(1,2)(25,26,27)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOClClClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;s7d9;s6d7;d4;d5s12;d8;s9;s14;;;;;;s18;s19;s8d17;d16s17;d15;s10s26;s12s16;s11s17;s13s19;s15s18;s20s21s22;d18;d19;s14;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s27;s28;s29;s30;s31;s32;/rC:-3.4612,4.0009,0;-4.3243,4.506,0;.868,-.4979,0;-3.4612,3.0009,0;-5.1963,4.006,0;;.868,1.5137,0;-2.5994,-.5016,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3332,2.5009,0;-5.2051,3.0008,0;-3.4699,.0009,0;2.6938,-.3126,0;-3.4671,1.0009,0;-1.732,1.0008,0;2.3336,-2.0068,0;-6.9372,3.0059,0;2.0005,-4.2179,0;3.2605,-4.86,0;2.6426,-2.9579,0;-7.8047,2.5085,0;-1.7262,-.0042,0;-2.6025,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3332,1.5009,0;-.8675,1.5033,0;-6.0726,2.5034,0;3.0028,-1.2637,0;2.9515,-3.9089,0;1.3555,-1.7988,0;-6.9343,4.0059,0;-4.3366,-.4979,0;-8.3021,3.3759,0;-7.3072,1.641,0;-8.6722,2.011,0;-3.0274,4.2497,0;-4.3221,5.006,0;.8677,-.9979,0;-3.0285,2.7503,0;-5.6278,4.2585,0;-.4327,-.2506,0;.868,2.0137,0;-2.6008,-1.0016,0;1.846,-3.7424,0;2.155,-4.6934,0;1.5249,-4.3724,0;2.785,-5.0145,0;3.7361,-4.7055,0;3.415,-5.3355,0;2.167,-3.1123,0;3.1181,-2.8034,0;2.8483,1.7923,0;-4.7662,1.2509,0;-.8689,2.0033,0;-6.0741,2.0034,0;3.4918,-1.3677,0;3.4271,-3.7544,0;

Duplicates CHEMBL5195185_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195185_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195185_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195185_p7.sdf

Formula	C₂₃H₂₂Cl₄N₉O₂
MW	598.3
InChIKey	FQCZNDONBCUOTC-RMMSYLHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.8
logP	4.1772
PSA	141.16
MR	152.6
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.82204
PM7_Total_Energy_ev	-6447.34515
PM7_Electronic_Energy_ev	-58362.28594
PM7_Dipole_Debye	41.97211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.584
PM7_LUMO_Energy_ev	-4.181
PM7_COSMO_Area_square_ang	533.43
PM7_COSMO_Volue_cubic_ang	638.7
PM7_Electron_Affinity_ev	4.181
PM7_Ionization_Energy_ev	10.584
PM7_Energy_Gap_ev	6.403
PM7_Global_Hardness_ev	3.2015
PM7_Global_Softness_ev	0.31235358425737936
PM7_Chemical_Potential_ev	-7.3825
PM7_Electronigativity_ev	7.3825
PM7_Back_Donation_Energy_ev	-0.800375
PM7_Electrophilicity_ev	8.511839176948305
OPENEYE_Name	[2-[[6-[[5-chloro-4-[2-[(2,2,2-trichloroacetyl)amino]anilino]pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]amino]-2-oxo-ethyl]-dimethyl-ammonium
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)C[NH+](C)C)Cl)NC(=O)C(Cl)(Cl)Cl
Canonical_SMILES	C[NH+](CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1NC(=O)C(Cl)(Cl)Cl)Cl)C
InChI	1/C23H21Cl4N9O2/c1-36(2)11-18(37)32-19-13-8-7-12(9-17(13)34-35-19)29-22-28-10-14(24)20(33-22)30-15-5-3-4-6-16(15)31-21(38)23(25,26)27/h3-10H,11H2,1-2H3,(H,31,38)(H2,28,29,30,33)(H2,32,34,35,37)/p+1/fC23H22Cl4N9O2/h29-32,34,36H/q+1
InChI_3D	1S/C23H21Cl4N9O2/c1-36(2)11-18(37)32-19-13-8-7-12(9-17(13)34-35-19)29-22-28-10-14(24)20(33-22)30-15-5-3-4-6-16(15)31-21(38)23(25,26)27/h3-10H,11H2,1-2H3,(H,31,38)(H2,28,29,30,33)(H2,32,34,35,37)/p+1
AuxInfo	1/1/N:20,21,1,2,4,5,6,3,7,8,22,11,9,14,12,13,10,18,15,16,19,17,23,35,36,37,38,24,29,28,30,31,25,27,26,32,33,34/E:(1,2)(25,26,27)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOClClClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;s7d9;s6d7;d4;d5s12;d8;s9;s14;;;;;;s18;s19;s8d17;d16s17;d15;s10s26;s12s16;s11s17;s13s19;s15s18;s20s21s22;d18;d19;s14;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s27;s28;s29;s30;s31;s32;/rC:-3.4612,4.0009,0;-4.3243,4.506,0;.868,-.4979,0;-3.4612,3.0009,0;-5.1963,4.006,0;;.868,1.5137,0;-2.5994,-.5016,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3332,2.5009,0;-5.2051,3.0008,0;-3.4699,.0009,0;2.6938,-.3126,0;-3.4671,1.0009,0;-1.732,1.0008,0;2.3336,-2.0068,0;-6.9372,3.0059,0;2.0005,-4.2179,0;3.2605,-4.86,0;2.6426,-2.9579,0;-7.8047,2.5085,0;-1.7262,-.0042,0;-2.6025,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3332,1.5009,0;-.8675,1.5033,0;-6.0726,2.5034,0;3.0028,-1.2637,0;2.9515,-3.9089,0;1.3555,-1.7988,0;-6.9343,4.0059,0;-4.3366,-.4979,0;-8.3021,3.3759,0;-7.3072,1.641,0;-8.6722,2.011,0;-3.0274,4.2497,0;-4.3221,5.006,0;.8677,-.9979,0;-3.0285,2.7503,0;-5.6278,4.2585,0;-.4327,-.2506,0;.868,2.0137,0;-2.6008,-1.0016,0;1.846,-3.7424,0;2.155,-4.6934,0;1.5249,-4.3724,0;2.785,-5.0145,0;3.7361,-4.7055,0;3.415,-5.3355,0;2.167,-3.1123,0;3.1181,-2.8034,0;2.8483,1.7923,0;-4.7662,1.2509,0;-.8689,2.0033,0;-6.0741,2.0034,0;3.4918,-1.3677,0;3.4271,-3.7544,0;
Duplicates	CHEMBL5195185_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195185_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195185_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195185_p7.sdf