CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194218_p0 (2536808)

Formula C₂₉H₃₁Cl₂N₇O₂

MW 580.52

InChIKey NGLIKRYKHLMUBP-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.17

logP 6.6406

PSA 87.67

MR 168.421

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.36483

PM7_Total_Energy_ev -6405.87906

PM7_Electronic_Energy_ev -67137.87226

PM7_Dipole_Debye 4.76255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.825

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 519.79

PM7_COSMO_Volue_cubic_ang 681.34

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 7.825

PM7_Energy_Gap_ev 6.924

PM7_Global_Hardness_ev 3.462

PM7_Global_Softness_ev 0.28885037550548814

PM7_Chemical_Potential_ev -4.363

PM7_Electronigativity_ev 4.363

PM7_Back_Donation_Energy_ev -0.8655

PM7_Electrophilicity_ev 2.7492445118428654

OPENEYE_Name 6-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine

SMILES c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3cc(ncn3)Nc4ccc(cc4)N5CCN(CC5)CC

Canonical_SMILES CCN1CCN(CC1)c1ccc(cc1)Nc1ncnc(c1)c1cccnc1Nc1c(Cl)c(OC)cc(c1Cl)OC

InChI 1/C29H31Cl2N7O2/c1-4-37-12-14-38(15-13-37)20-9-7-19(8-10-20)35-25-16-22(33-18-34-25)21-6-5-11-32-29(21)36-28-26(30)23(39-2)17-24(40-3)27(28)31/h5-11,16-18H,4,12-15H2,1-3H3,(H,32,36)(H,33,34,35)/f/h35-36H

InChI_3D 1S/C29H31Cl2N7O2/c1-4-37-12-14-38(15-13-37)20-9-7-19(8-10-20)35-25-16-22(33-18-34-25)21-6-5-11-32-29(21)36-28-26(30)23(39-2)17-24(40-3)27(28)31/h5-11,16-18H,4,12-15H2,1-3H3,(H,32,36)(H,33,34,35)

AuxInfo 1/1/N:26,27,28,29,1,2,5,6,3,4,9,24,25,22,23,8,7,10,13,12,11,19,15,16,20,17,18,14,21,39,40,30,31,32,35,36,34,33,37,38/E:(2,3)(7,8)(9,10)(12,13)(14,15)(23,24)(26,27)(30,31)(39,40)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;;s2;s3d4;s5d6;;d7;s7;d14s15;s14d16;d8s11;s8;d11;;;s22;s23;;;;s26;d9s21;d10s19;s10d20;s12s22s23;s24s25s29;s13s20;s14s21;s15s27;s16s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;/rC:-.8675,.4975,0;;5.1971,-3.0267,0;4.3231,-4.5255,0;4.3288,-2.5203,0;3.4547,-4.0191,0;1.7528,5.0052,0;1.7284,-1.0088,0;-.8675,1.5027,0;3.4676,-.0113,0;.8675,.4975,0;5.1899,-4.0267,0;3.4532,-3.0139,0;1.7379,3.0001,0;2.6144,4.4976,0;.8793,4.5078,0;2.6114,3.4976,0;.8675,3.5027,0;1.7328,-.0038,0;2.5937,-1.5102,0;.8675,1.5027,0;6.0466,-5.5304,0;6.9205,-4.0318,0;6.9149,-6.0367,0;7.7888,-4.5381,0;9.5179,-6.5506,0;4.3464,4.4874,0;-.8527,4.5231,0;8.6541,-6.0468,0;0,2.0104,0;2.6024,.5,0;3.4632,-1.0164,0;6.0537,-4.5304,0;7.7902,-5.5431,0;2.5893,-2.5102,0;1.735,2.0001,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;5.6316,-2.7792,0;4.3216,-5.0255,0;4.3324,-2.0203,0;3.0214,-4.2685,0;1.7565,5.5052,0;1.2947,-1.2576,0;-1.3012,1.7514,0;3.9024,.2356,0;5.5547,-5.4406,0;5.8731,-5.9994,0;7.2432,-3.6499,0;6.6001,-3.648,0;6.5911,-6.4177,0;7.2331,-6.4224,0;8.2811,-4.6252,0;7.9609,-4.0687,0;9.266,-6.9825,0;9.7698,-6.1187,0;9.9498,-6.8025,0;4.0939,4.0559,0;4.599,4.9189,0;4.778,4.2348,0;-.6065,4.0879,0;-1.0988,4.9583,0;-1.2879,4.277,0;8.9059,-5.6149,0;8.4022,-6.4788,0;2.1552,-2.7583,0;2.1673,1.7489,0;

Duplicates CHEMBL5194218_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194218_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194218_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194218_p0.sdf

Formula	C₂₉H₃₁Cl₂N₇O₂
MW	580.52
InChIKey	NGLIKRYKHLMUBP-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.17
logP	6.6406
PSA	87.67
MR	168.421
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.36483
PM7_Total_Energy_ev	-6405.87906
PM7_Electronic_Energy_ev	-67137.87226
PM7_Dipole_Debye	4.76255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.825
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	519.79
PM7_COSMO_Volue_cubic_ang	681.34
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	7.825
PM7_Energy_Gap_ev	6.924
PM7_Global_Hardness_ev	3.462
PM7_Global_Softness_ev	0.28885037550548814
PM7_Chemical_Potential_ev	-4.363
PM7_Electronigativity_ev	4.363
PM7_Back_Donation_Energy_ev	-0.8655
PM7_Electrophilicity_ev	2.7492445118428654
OPENEYE_Name	6-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine
SMILES	c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3cc(ncn3)Nc4ccc(cc4)N5CCN(CC5)CC
Canonical_SMILES	CCN1CCN(CC1)c1ccc(cc1)Nc1ncnc(c1)c1cccnc1Nc1c(Cl)c(OC)cc(c1Cl)OC
InChI	1/C29H31Cl2N7O2/c1-4-37-12-14-38(15-13-37)20-9-7-19(8-10-20)35-25-16-22(33-18-34-25)21-6-5-11-32-29(21)36-28-26(30)23(39-2)17-24(40-3)27(28)31/h5-11,16-18H,4,12-15H2,1-3H3,(H,32,36)(H,33,34,35)/f/h35-36H
InChI_3D	1S/C29H31Cl2N7O2/c1-4-37-12-14-38(15-13-37)20-9-7-19(8-10-20)35-25-16-22(33-18-34-25)21-6-5-11-32-29(21)36-28-26(30)23(39-2)17-24(40-3)27(28)31/h5-11,16-18H,4,12-15H2,1-3H3,(H,32,36)(H,33,34,35)
AuxInfo	1/1/N:26,27,28,29,1,2,5,6,3,4,9,24,25,22,23,8,7,10,13,12,11,19,15,16,20,17,18,14,21,39,40,30,31,32,35,36,34,33,37,38/E:(2,3)(7,8)(9,10)(12,13)(14,15)(23,24)(26,27)(30,31)(39,40)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;;s2;s3d4;s5d6;;d7;s7;d14s15;s14d16;d8s11;s8;d11;;;s22;s23;;;;s26;d9s21;d10s19;s10d20;s12s22s23;s24s25s29;s13s20;s14s21;s15s27;s16s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;/rC:-.8675,.4975,0;;5.1971,-3.0267,0;4.3231,-4.5255,0;4.3288,-2.5203,0;3.4547,-4.0191,0;1.7528,5.0052,0;1.7284,-1.0088,0;-.8675,1.5027,0;3.4676,-.0113,0;.8675,.4975,0;5.1899,-4.0267,0;3.4532,-3.0139,0;1.7379,3.0001,0;2.6144,4.4976,0;.8793,4.5078,0;2.6114,3.4976,0;.8675,3.5027,0;1.7328,-.0038,0;2.5937,-1.5102,0;.8675,1.5027,0;6.0466,-5.5304,0;6.9205,-4.0318,0;6.9149,-6.0367,0;7.7888,-4.5381,0;9.5179,-6.5506,0;4.3464,4.4874,0;-.8527,4.5231,0;8.6541,-6.0468,0;0,2.0104,0;2.6024,.5,0;3.4632,-1.0164,0;6.0537,-4.5304,0;7.7902,-5.5431,0;2.5893,-2.5102,0;1.735,2.0001,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;5.6316,-2.7792,0;4.3216,-5.0255,0;4.3324,-2.0203,0;3.0214,-4.2685,0;1.7565,5.5052,0;1.2947,-1.2576,0;-1.3012,1.7514,0;3.9024,.2356,0;5.5547,-5.4406,0;5.8731,-5.9994,0;7.2432,-3.6499,0;6.6001,-3.648,0;6.5911,-6.4177,0;7.2331,-6.4224,0;8.2811,-4.6252,0;7.9609,-4.0687,0;9.266,-6.9825,0;9.7698,-6.1187,0;9.9498,-6.8025,0;4.0939,4.0559,0;4.599,4.9189,0;4.778,4.2348,0;-.6065,4.0879,0;-1.0988,4.9583,0;-1.2879,4.277,0;8.9059,-5.6149,0;8.4022,-6.4788,0;2.1552,-2.7583,0;2.1673,1.7489,0;
Duplicates	CHEMBL5194218_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194218_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194218_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194218_p0.sdf