CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104071_p0 (4205)

Formula C₂₉H₃₁Cl₂N₅O₂

MW 552.5

InChIKey PQZDDSNPXGLODE-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 4

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 4.64

logP 5.616

PSA 62.63

MR 163.914

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.6554

PM7_Total_Energy_ev -6034.78741

PM7_Electronic_Energy_ev -54923.00857

PM7_Dipole_Debye 2.19155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.153

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 551.23

PM7_COSMO_Volue_cubic_ang 643.86

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 8.153

PM7_Energy_Gap_ev 7.152

PM7_Global_Hardness_ev 3.576

PM7_Global_Softness_ev 0.2796420581655481

PM7_Chemical_Potential_ev -4.577

PM7_Electronigativity_ev 4.577

PM7_Back_Donation_Energy_ev -0.894

PM7_Electrophilicity_ev 2.9291008109619687

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

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)OCCCN5CCN(CC5)C)Cl

Canonical_SMILES CN1CCN(CC1)CCCOc1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C29H31Cl2N5O2/c1-34-12-14-36(15-13-34)11-4-16-38-22-9-7-21(8-10-22)33-27-18-26-20(19-32-27)17-23(29(37)35(26)2)28-24(30)5-3-6-25(28)31/h3,5-10,17-19H,4,11-16H2,1-2H3,(H,32,33)/f/h33H

InChI_3D 1S/C29H31Cl2N5O2/c1-34-12-14-36(15-13-34)11-4-16-38-22-9-7-21(8-10-22)33-27-18-26-20(19-32-27)17-23(29(37)35(26)2)28-24(30)5-3-6-25(28)31/h3,5-10,17-19H,4,11-16H2,1-2H3,(H,32,33)

AuxInfo 1/1/N:26,25,1,27,6,7,2,3,4,5,28,21,22,23,24,29,18,8,9,10,13,14,19,15,16,12,17,11,20,37,38,30,34,32,31,33,35,36/E:(5,6)(7,8)(9,10)(12,13)(14,15)(24,25)(30,31)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;;;s27;s27;s9d17;s12s20s25;s21s22s26;s23s24s28;s13s17;d20;s14s29;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;s29;s29;s34;/rC:2.5986,-1.5094,0;-6.0786,1.511,0;-5.2067,.0111,0;-6.9477,1.0059,0;-6.0757,-.4941,0;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;-6.9314,-6.0119,0;-8.6662,-6.017,0;-6.9344,-5.0068,0;-8.6692,-5.0119,0;-.8651,2.5198,0;-7.7944,-7.512,0;-7.8092,-2.5018,0;-7.8063,-3.5018,0;-7.8122,-1.5018,0;-3.4805,.0073,0;-.868,1.5198,0;-7.7974,-6.512,0;-7.8033,-4.5018,0;-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;-6.0794,2.011,0;-4.7726,-.237,0;-7.3807,1.2559,0;-6.0728,-.9941,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-6.7599,-6.4815,0;-6.4392,-5.924,0;-9.159,-5.9321,0;-8.835,-6.4877,0;-6.4419,-5.0931,0;-6.763,-4.5371,0;-8.8434,-4.5432,0;-9.1612,-5.1011,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-8.2944,-7.5135,0;-7.2944,-7.5105,0;-7.7929,-8.012,0;-8.3092,-2.5033,0;-7.3092,-2.5004,0;-8.3063,-3.5033,0;-7.3063,-3.5004,0;-8.3122,-1.5033,0;-7.3122,-1.5004,0;-4.3495,2.0136,0;

Duplicates CHEMBL104071_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104071_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104071_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104071_p0.sdf

Formula	C₂₉H₃₁Cl₂N₅O₂
MW	552.5
InChIKey	PQZDDSNPXGLODE-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	4
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	4.64
logP	5.616
PSA	62.63
MR	163.914
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.6554
PM7_Total_Energy_ev	-6034.78741
PM7_Electronic_Energy_ev	-54923.00857
PM7_Dipole_Debye	2.19155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.153
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	551.23
PM7_COSMO_Volue_cubic_ang	643.86
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	8.153
PM7_Energy_Gap_ev	7.152
PM7_Global_Hardness_ev	3.576
PM7_Global_Softness_ev	0.2796420581655481
PM7_Chemical_Potential_ev	-4.577
PM7_Electronigativity_ev	4.577
PM7_Back_Donation_Energy_ev	-0.894
PM7_Electrophilicity_ev	2.9291008109619687
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)OCCCN5CCN(CC5)C)Cl
Canonical_SMILES	CN1CCN(CC1)CCCOc1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C29H31Cl2N5O2/c1-34-12-14-36(15-13-34)11-4-16-38-22-9-7-21(8-10-22)33-27-18-26-20(19-32-27)17-23(29(37)35(26)2)28-24(30)5-3-6-25(28)31/h3,5-10,17-19H,4,11-16H2,1-2H3,(H,32,33)/f/h33H
InChI_3D	1S/C29H31Cl2N5O2/c1-34-12-14-36(15-13-34)11-4-16-38-22-9-7-21(8-10-22)33-27-18-26-20(19-32-27)17-23(29(37)35(26)2)28-24(30)5-3-6-25(28)31/h3,5-10,17-19H,4,11-16H2,1-2H3,(H,32,33)
AuxInfo	1/1/N:26,25,1,27,6,7,2,3,4,5,28,21,22,23,24,29,18,8,9,10,13,14,19,15,16,12,17,11,20,37,38,30,34,32,31,33,35,36/E:(5,6)(7,8)(9,10)(12,13)(14,15)(24,25)(30,31)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;;;s27;s27;s9d17;s12s20s25;s21s22s26;s23s24s28;s13s17;d20;s14s29;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;s29;s29;s34;/rC:2.5986,-1.5094,0;-6.0786,1.511,0;-5.2067,.0111,0;-6.9477,1.0059,0;-6.0757,-.4941,0;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;-6.9314,-6.0119,0;-8.6662,-6.017,0;-6.9344,-5.0068,0;-8.6692,-5.0119,0;-.8651,2.5198,0;-7.7944,-7.512,0;-7.8092,-2.5018,0;-7.8063,-3.5018,0;-7.8122,-1.5018,0;-3.4805,.0073,0;-.868,1.5198,0;-7.7974,-6.512,0;-7.8033,-4.5018,0;-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;-6.0794,2.011,0;-4.7726,-.237,0;-7.3807,1.2559,0;-6.0728,-.9941,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-6.7599,-6.4815,0;-6.4392,-5.924,0;-9.159,-5.9321,0;-8.835,-6.4877,0;-6.4419,-5.0931,0;-6.763,-4.5371,0;-8.8434,-4.5432,0;-9.1612,-5.1011,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-8.2944,-7.5135,0;-7.2944,-7.5105,0;-7.7929,-8.012,0;-8.3092,-2.5033,0;-7.3092,-2.5004,0;-8.3063,-3.5033,0;-7.3063,-3.5004,0;-8.3122,-1.5033,0;-7.3122,-1.5004,0;-4.3495,2.0136,0;
Duplicates	CHEMBL104071_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104071_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104071_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104071_p0.sdf