CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110403_p0 (11246)

Formula C₂₈H₂₉Cl₂N₅O₂

MW 538.48

InChIKey OJWPICIEUSPJKT-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.15

logP 5.2259

PSA 62.63

MR 159.107

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.20561

PM7_Total_Energy_ev -5884.8359

PM7_Electronic_Energy_ev -51899.08824

PM7_Dipole_Debye 2.06517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.259

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 537.24

PM7_COSMO_Volue_cubic_ang 621.59

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 8.259

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 2.998815280665281

OPENEYE_Name 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)OCCN5CCN(CC5)C)Cl

Canonical_SMILES CN1CCN(CC1)CCOc1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C28H29Cl2N5O2/c1-33-10-12-35(13-11-33)14-15-37-21-8-6-20(7-9-21)32-26-17-25-19(18-31-26)16-22(28(36)34(25)2)27-23(29)4-3-5-24(27)30/h3-9,16-18H,10-15H2,1-2H3,(H,31,32)/f/h32H

InChI_3D 1S/C28H29Cl2N5O2/c1-33-10-12-35(13-11-33)14-15-37-21-8-6-20(7-9-21)32-26-17-25-19(18-31-26)16-22(28(36)34(25)2)27-23(29)4-3-5-24(27)30/h3-9,16-18H,10-15H2,1-2H3,(H,31,32)

AuxInfo 1/1/N:26,25,1,6,7,2,3,4,5,21,22,23,24,27,28,18,8,9,10,13,14,19,15,16,12,17,11,20,36,37,29,33,31,30,32,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)(29,30)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;;;s27;s9d17;s12s20s25;s21s22s26;s23s24s27;s13s17;d20;s14s28;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;/rC:2.5986,-1.5094,0;-5.2067,.0111,0;-6.0786,1.511,0;-6.0757,-.4941,0;-6.9477,1.0059,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;-5.2125,1.0111,0;-6.9506,.0007,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-8.6692,-5.017,0;-6.9344,-5.0119,0;-8.6722,-4.0119,0;-6.9374,-4.0068,0;-.8651,2.5198,0;-7.7974,-6.512,0;-7.8092,-2.5018,0;-7.8122,-1.5018,0;-3.4805,.0073,0;-.868,1.5198,0;-7.8003,-5.512,0;-7.8063,-3.5018,0;-4.348,1.5136,0;.873,1.5041,0;-7.8152,-.5018,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-4.7726,-.237,0;-6.0794,2.011,0;-6.0728,-.9941,0;-7.3807,1.2559,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-8.8379,-5.4877,0;-9.1619,-4.9321,0;-6.4422,-4.924,0;-6.7629,-5.4815,0;-9.1641,-4.1011,0;-8.8464,-3.5432,0;-6.7659,-3.5371,0;-6.4449,-4.0931,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-7.2974,-6.5105,0;-8.2974,-6.5135,0;-7.7959,-7.012,0;-7.3092,-2.5004,0;-8.3092,-2.5033,0;-8.3122,-1.5033,0;-7.3122,-1.5004,0;-4.3495,2.0136,0;

Duplicates CHEMBL110403_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110403_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110403_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110403_p0.sdf

Formula	C₂₈H₂₉Cl₂N₅O₂
MW	538.48
InChIKey	OJWPICIEUSPJKT-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.15
logP	5.2259
PSA	62.63
MR	159.107
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.20561
PM7_Total_Energy_ev	-5884.8359
PM7_Electronic_Energy_ev	-51899.08824
PM7_Dipole_Debye	2.06517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.259
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	537.24
PM7_COSMO_Volue_cubic_ang	621.59
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	8.259
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	2.998815280665281
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)OCCN5CCN(CC5)C)Cl
Canonical_SMILES	CN1CCN(CC1)CCOc1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C28H29Cl2N5O2/c1-33-10-12-35(13-11-33)14-15-37-21-8-6-20(7-9-21)32-26-17-25-19(18-31-26)16-22(28(36)34(25)2)27-23(29)4-3-5-24(27)30/h3-9,16-18H,10-15H2,1-2H3,(H,31,32)/f/h32H
InChI_3D	1S/C28H29Cl2N5O2/c1-33-10-12-35(13-11-33)14-15-37-21-8-6-20(7-9-21)32-26-17-25-19(18-31-26)16-22(28(36)34(25)2)27-23(29)4-3-5-24(27)30/h3-9,16-18H,10-15H2,1-2H3,(H,31,32)
AuxInfo	1/1/N:26,25,1,6,7,2,3,4,5,21,22,23,24,27,28,18,8,9,10,13,14,19,15,16,12,17,11,20,36,37,29,33,31,30,32,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)(29,30)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;;;s27;s9d17;s12s20s25;s21s22s26;s23s24s27;s13s17;d20;s14s28;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;/rC:2.5986,-1.5094,0;-5.2067,.0111,0;-6.0786,1.511,0;-6.0757,-.4941,0;-6.9477,1.0059,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;-5.2125,1.0111,0;-6.9506,.0007,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-8.6692,-5.017,0;-6.9344,-5.0119,0;-8.6722,-4.0119,0;-6.9374,-4.0068,0;-.8651,2.5198,0;-7.7974,-6.512,0;-7.8092,-2.5018,0;-7.8122,-1.5018,0;-3.4805,.0073,0;-.868,1.5198,0;-7.8003,-5.512,0;-7.8063,-3.5018,0;-4.348,1.5136,0;.873,1.5041,0;-7.8152,-.5018,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-4.7726,-.237,0;-6.0794,2.011,0;-6.0728,-.9941,0;-7.3807,1.2559,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-8.8379,-5.4877,0;-9.1619,-4.9321,0;-6.4422,-4.924,0;-6.7629,-5.4815,0;-9.1641,-4.1011,0;-8.8464,-3.5432,0;-6.7659,-3.5371,0;-6.4449,-4.0931,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-7.2974,-6.5105,0;-8.2974,-6.5135,0;-7.7959,-7.012,0;-7.3092,-2.5004,0;-8.3092,-2.5033,0;-8.3122,-1.5033,0;-7.3122,-1.5004,0;-4.3495,2.0136,0;
Duplicates	CHEMBL110403_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110403_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110403_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110403_p0.sdf