CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194035_p7 (2536600)

Formula C₂₅H₂₉ClN₉O₂

MW 523.02

InChIKey RZJQSABPXWHAAQ-QHLHYNEONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 2

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 2.54

logP 3.3262

PSA 141.16

MR 146.472

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.00338

PM7_Total_Energy_ev -5987.5958

PM7_Electronic_Energy_ev -55513.80029

PM7_Dipole_Debye 35.89979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.488

PM7_LUMO_Energy_ev -3.877

PM7_COSMO_Area_square_ang 520.36

PM7_COSMO_Volue_cubic_ang 609.2

PM7_Electron_Affinity_ev 3.877

PM7_Ionization_Energy_ev 10.488

PM7_Energy_Gap_ev 6.611

PM7_Global_Hardness_ev 3.3055

PM7_Global_Softness_ev 0.3025260928755105

PM7_Chemical_Potential_ev -7.1825

PM7_Electronigativity_ev 7.1825

PM7_Back_Donation_Energy_ev -0.826375

PM7_Electrophilicity_ev 7.80340436393889

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

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

Canonical_SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]nc2NC(=O)C[NH+](CC)CC

InChI 1/C25H28ClN9O2/c1-4-35(5-2)14-21(36)31-22-16-11-10-15(12-20(16)33-34-22)29-25-28-13-18(26)23(32-25)30-19-9-7-6-8-17(19)24(37)27-3/h6-13H,4-5,14H2,1-3H3,(H,27,37)(H2,28,29,30,32)(H2,31,33,34,36)/p+1/fC25H29ClN9O2/h27,29-31,33,35H/q+1

InChI_3D 1S/C25H28ClN9O2/c1-4-35(5-2)14-21(36)31-22-16-11-10-15(12-20(16)33-34-22)29-25-28-13-18(26)23(32-25)30-19-9-7-6-8-17(19)24(37)27-3/h6-13H,4-5,14H2,1-3H3,(H,27,37)(H2,28,29,30,32)(H2,31,33,34,36)/p+1

AuxInfo 1/1/N:20,21,22,24,25,1,2,4,5,6,3,7,8,23,12,9,10,14,13,11,19,15,16,18,17,37,33,26,31,30,32,27,29,28,34,36,35/E:(1,2)(4,5)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s7d9;s6d7;d5s10;d8;s9;s14;;s10;;;;;s19;s20;s21;s8d17;d16s17;d15;s11s28;s13s16;s12s17;s15s19;s18s22;s23s24s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;s33;s34;/rC:-5.8306,-3.406,0;-5.8393,-2.406,0;.868,-.4979,0;-4.9631,-3.9035,0;-4.9717,-1.8984,0;;.868,1.5137,0;-3.4668,.9907,0;1.736,-.0013,0;-4.0955,-3.3959,0;1.736,1.0058,0;0,1.0058,0;-4.0954,-2.3907,0;-3.461,-.0144,0;2.6938,-.3126,0;-2.5907,-.5069,0;-1.732,1.0008,0;-3.228,-3.8934,0;2.3336,-2.0068,0;4.8537,-3.291,0;1.0494,-4.5269,0;-2.3577,-5.3909,0;2.6426,-2.9579,0;3.9026,-3.6,0;2.0005,-4.2179,0;-2.6024,1.5032,0;-1.7262,-.0043,0;3.2858,.5022,0;2.6938,1.3168,0;-2.5849,-1.5069,0;-.8675,1.5033,0;3.0028,-1.2637,0;-3.2252,-4.8934,0;2.9515,-3.9089,0;-2.3634,-3.3909,0;1.3555,-1.7988,0;-4.3234,-.5206,0;-6.2621,-3.6585,0;-6.2741,-2.1591,0;.8677,-.9979,0;-4.9609,-4.4035,0;-4.976,-1.3984,0;-.4327,-.2506,0;.868,2.0137,0;-3.902,1.2369,0;4.6992,-2.8154,0;5.0082,-3.7665,0;5.3292,-3.1365,0;1.2039,-5.0024,0;.8949,-4.0513,0;.5739,-4.6814,0;-2.6065,-5.8246,0;-2.1089,-4.9572,0;-1.924,-5.6397,0;3.1181,-2.8034,0;2.167,-3.1123,0;4.0571,-4.0755,0;3.7481,-3.1244,0;1.846,-3.7424,0;2.155,-4.6934,0;2.8483,1.7923,0;-2.1505,-1.7544,0;-.8689,2.0033,0;3.4918,-1.3677,0;-3.6575,-5.1446,0;3.106,-4.3845,0;

Duplicates CHEMBL5194035_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194035_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194035_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194035_p7.sdf

Formula	C₂₅H₂₉ClN₉O₂
MW	523.02
InChIKey	RZJQSABPXWHAAQ-QHLHYNEONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	2
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	2.54
logP	3.3262
PSA	141.16
MR	146.472
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.00338
PM7_Total_Energy_ev	-5987.5958
PM7_Electronic_Energy_ev	-55513.80029
PM7_Dipole_Debye	35.89979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.488
PM7_LUMO_Energy_ev	-3.877
PM7_COSMO_Area_square_ang	520.36
PM7_COSMO_Volue_cubic_ang	609.2
PM7_Electron_Affinity_ev	3.877
PM7_Ionization_Energy_ev	10.488
PM7_Energy_Gap_ev	6.611
PM7_Global_Hardness_ev	3.3055
PM7_Global_Softness_ev	0.3025260928755105
PM7_Chemical_Potential_ev	-7.1825
PM7_Electronigativity_ev	7.1825
PM7_Back_Donation_Energy_ev	-0.826375
PM7_Electrophilicity_ev	7.80340436393889
OPENEYE_Name	[2-[[6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]amino]-2-oxo-ethyl]-diethyl-ammonium
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)C[NH+](CC)CC)Cl
Canonical_SMILES	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]nc2NC(=O)C[NH+](CC)CC
InChI	1/C25H28ClN9O2/c1-4-35(5-2)14-21(36)31-22-16-11-10-15(12-20(16)33-34-22)29-25-28-13-18(26)23(32-25)30-19-9-7-6-8-17(19)24(37)27-3/h6-13H,4-5,14H2,1-3H3,(H,27,37)(H2,28,29,30,32)(H2,31,33,34,36)/p+1/fC25H29ClN9O2/h27,29-31,33,35H/q+1
InChI_3D	1S/C25H28ClN9O2/c1-4-35(5-2)14-21(36)31-22-16-11-10-15(12-20(16)33-34-22)29-25-28-13-18(26)23(32-25)30-19-9-7-6-8-17(19)24(37)27-3/h6-13H,4-5,14H2,1-3H3,(H,27,37)(H2,28,29,30,32)(H2,31,33,34,36)/p+1
AuxInfo	1/1/N:20,21,22,24,25,1,2,4,5,6,3,7,8,23,12,9,10,14,13,11,19,15,16,18,17,37,33,26,31,30,32,27,29,28,34,36,35/E:(1,2)(4,5)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s7d9;s6d7;d5s10;d8;s9;s14;;s10;;;;;s19;s20;s21;s8d17;d16s17;d15;s11s28;s13s16;s12s17;s15s19;s18s22;s23s24s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;s33;s34;/rC:-5.8306,-3.406,0;-5.8393,-2.406,0;.868,-.4979,0;-4.9631,-3.9035,0;-4.9717,-1.8984,0;;.868,1.5137,0;-3.4668,.9907,0;1.736,-.0013,0;-4.0955,-3.3959,0;1.736,1.0058,0;0,1.0058,0;-4.0954,-2.3907,0;-3.461,-.0144,0;2.6938,-.3126,0;-2.5907,-.5069,0;-1.732,1.0008,0;-3.228,-3.8934,0;2.3336,-2.0068,0;4.8537,-3.291,0;1.0494,-4.5269,0;-2.3577,-5.3909,0;2.6426,-2.9579,0;3.9026,-3.6,0;2.0005,-4.2179,0;-2.6024,1.5032,0;-1.7262,-.0043,0;3.2858,.5022,0;2.6938,1.3168,0;-2.5849,-1.5069,0;-.8675,1.5033,0;3.0028,-1.2637,0;-3.2252,-4.8934,0;2.9515,-3.9089,0;-2.3634,-3.3909,0;1.3555,-1.7988,0;-4.3234,-.5206,0;-6.2621,-3.6585,0;-6.2741,-2.1591,0;.8677,-.9979,0;-4.9609,-4.4035,0;-4.976,-1.3984,0;-.4327,-.2506,0;.868,2.0137,0;-3.902,1.2369,0;4.6992,-2.8154,0;5.0082,-3.7665,0;5.3292,-3.1365,0;1.2039,-5.0024,0;.8949,-4.0513,0;.5739,-4.6814,0;-2.6065,-5.8246,0;-2.1089,-4.9572,0;-1.924,-5.6397,0;3.1181,-2.8034,0;2.167,-3.1123,0;4.0571,-4.0755,0;3.7481,-3.1244,0;1.846,-3.7424,0;2.155,-4.6934,0;2.8483,1.7923,0;-2.1505,-1.7544,0;-.8689,2.0033,0;3.4918,-1.3677,0;-3.6575,-5.1446,0;3.106,-4.3845,0;
Duplicates	CHEMBL5194035_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194035_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194035_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194035_p7.sdf