CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194218_p7 (2536809)

Formula C₂₉H₃₂Cl₂N₇O₂

MW 581.52

InChIKey NGLIKRYKHLMUBP-ZGJJQJCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.17

logP 6.8548

PSA 88.87

MR 169.384

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.79078

PM7_Total_Energy_ev -6413.2468

PM7_Electronic_Energy_ev -67730.36223

PM7_Dipole_Debye 29.17568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.508

PM7_LUMO_Energy_ev -3.767

PM7_COSMO_Area_square_ang 516.96

PM7_COSMO_Volue_cubic_ang 682.87

PM7_Electron_Affinity_ev 3.767

PM7_Ionization_Energy_ev 10.508

PM7_Energy_Gap_ev 6.741

PM7_Global_Hardness_ev 3.3705

PM7_Global_Softness_ev 0.2966918854769322

PM7_Chemical_Potential_ev -7.1375

PM7_Electronigativity_ev 7.1375

PM7_Back_Donation_Energy_ev -0.842625

PM7_Electrophilicity_ev 7.557321799436285

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

SMILES c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3cc(ncn3)Nc4ccc(cc4)N5CC[NH+](CC5)CC

Canonical_SMILES COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(c1)Nc1ccc(cc1)N1CC[NH+](CC1)CC)Cl

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)/p+1/fC29H32Cl2N7O2/h35-37H/q+1

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)/p+1

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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-.8675,.4975,0;;-.674,-3.3762,0;.187,-4.8825,0;.1987,-2.8774,0;1.0597,-4.3837,0;1.7528,5.0052,0;1.7284,-1.0088,0;-.8675,1.5027,0;3.4676,-.0113,0;.8675,.4975,0;-.6754,-4.3762,0;1.07,-3.3786,0;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;-2.406,-4.3663,0;-1.5452,-5.8725,0;-3.2786,-4.8651,0;-2.4178,-6.3712,0;-5.994,-5.3755,0;4.3464,4.4874,0;-.8527,4.5231,0;-5.0103,-5.5553,0;0,2.0104,0;2.6024,.5,0;3.4632,-1.0164,0;-1.5436,-4.8725,0;-3.2888,-5.87,0;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;-1.1063,-3.125,0;.1841,-5.3825,0;.1994,-2.3774,0;1.4909,-4.6369,0;1.7565,5.5052,0;1.2947,-1.2576,0;-1.3012,1.7514,0;3.9024,.2356,0;-2.0823,-3.9853,0;-2.7254,-3.9816,0;-1.3758,-6.3429,0;-1.0525,-5.7869,0;-3.4467,-4.3942,0;-3.7717,-4.9479,0;-2.7394,-6.7541,0;-2.0973,-6.755,0;-5.9041,-4.8837,0;-6.0839,-5.8674,0;-6.4858,-5.2856,0;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;-5.1002,-6.0472,0;-4.9204,-5.0635,0;3.0213,-2.7621,0;2.1673,1.7489,0;-3.461,-6.3394,0;

Duplicates CHEMBL5194218_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194218_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194218_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194218_p7.sdf

Formula	C₂₉H₃₂Cl₂N₇O₂
MW	581.52
InChIKey	NGLIKRYKHLMUBP-ZGJJQJCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.17
logP	6.8548
PSA	88.87
MR	169.384
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.79078
PM7_Total_Energy_ev	-6413.2468
PM7_Electronic_Energy_ev	-67730.36223
PM7_Dipole_Debye	29.17568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.508
PM7_LUMO_Energy_ev	-3.767
PM7_COSMO_Area_square_ang	516.96
PM7_COSMO_Volue_cubic_ang	682.87
PM7_Electron_Affinity_ev	3.767
PM7_Ionization_Energy_ev	10.508
PM7_Energy_Gap_ev	6.741
PM7_Global_Hardness_ev	3.3705
PM7_Global_Softness_ev	0.2966918854769322
PM7_Chemical_Potential_ev	-7.1375
PM7_Electronigativity_ev	7.1375
PM7_Back_Donation_Energy_ev	-0.842625
PM7_Electrophilicity_ev	7.557321799436285
OPENEYE_Name	6-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]pyrimidin-4-amine
SMILES	c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3cc(ncn3)Nc4ccc(cc4)N5CC[NH+](CC5)CC
Canonical_SMILES	COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(c1)Nc1ccc(cc1)N1CC[NH+](CC1)CC)Cl
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)/p+1/fC29H32Cl2N7O2/h35-37H/q+1
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)/p+1
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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-.8675,.4975,0;;-.674,-3.3762,0;.187,-4.8825,0;.1987,-2.8774,0;1.0597,-4.3837,0;1.7528,5.0052,0;1.7284,-1.0088,0;-.8675,1.5027,0;3.4676,-.0113,0;.8675,.4975,0;-.6754,-4.3762,0;1.07,-3.3786,0;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;-2.406,-4.3663,0;-1.5452,-5.8725,0;-3.2786,-4.8651,0;-2.4178,-6.3712,0;-5.994,-5.3755,0;4.3464,4.4874,0;-.8527,4.5231,0;-5.0103,-5.5553,0;0,2.0104,0;2.6024,.5,0;3.4632,-1.0164,0;-1.5436,-4.8725,0;-3.2888,-5.87,0;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;-1.1063,-3.125,0;.1841,-5.3825,0;.1994,-2.3774,0;1.4909,-4.6369,0;1.7565,5.5052,0;1.2947,-1.2576,0;-1.3012,1.7514,0;3.9024,.2356,0;-2.0823,-3.9853,0;-2.7254,-3.9816,0;-1.3758,-6.3429,0;-1.0525,-5.7869,0;-3.4467,-4.3942,0;-3.7717,-4.9479,0;-2.7394,-6.7541,0;-2.0973,-6.755,0;-5.9041,-4.8837,0;-6.0839,-5.8674,0;-6.4858,-5.2856,0;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;-5.1002,-6.0472,0;-4.9204,-5.0635,0;3.0213,-2.7621,0;2.1673,1.7489,0;-3.461,-6.3394,0;
Duplicates	CHEMBL5194218_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194218_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194218_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194218_p7.sdf