CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107458_p0 (7958)

Formula C₂₈H₃₀Cl₂N₄O₂

MW 525.48

InChIKey JKSJVFXGQAODGT-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.01

logP 6.8346

PSA 59.39

MR 150.495

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.30934

PM7_Total_Energy_ev -5712.72354

PM7_Electronic_Energy_ev -51170.69266

PM7_Dipole_Debye 3.70812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.15

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 525.78

PM7_COSMO_Volue_cubic_ang 625.09

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.15

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 2.9200240673466538

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

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)OCCCN(CC)CC)Cl

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

InChI 1/C28H30Cl2N4O2/c1-4-34(5-2)14-7-15-36-21-12-10-20(11-13-21)32-26-17-25-19(18-31-26)16-22(28(35)33(25)3)27-23(29)8-6-9-24(27)30/h6,8-13,16-18H,4-5,7,14-15H2,1-3H3,(H,31,32)/f/h32H

InChI_3D 1S/C28H30Cl2N4O2/c1-4-34(5-2)14-7-15-36-21-12-10-20(11-13-21)32-26-17-25-19(18-31-26)16-22(28(35)33(25)3)27-23(29)8-6-9-24(27)30/h6,8-13,16-18H,4-5,7,14-15H2,1-3H3,(H,31,32)

AuxInfo 1/1/N:21,22,23,25,26,1,24,6,7,2,3,4,5,27,28,18,8,9,10,13,14,19,15,16,12,17,11,20,35,36,29,31,30,32,33,34/E:(1,2)(4,5)(8,9)(10,11)(12,13)(23,24)(29,30)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;;;s21;s22;s24;s24;s9d17;s12s20s23;s13s17;s25s26s27;d20;s14s28;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/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;-11.2911,3.4879,0;-13.0142,.4828,0;-.8651,2.5198,0;-9.5502,.493,0;-11.2881,2.4879,0;-12.1497,.9853,0;-10.4177,.9905,0;-8.6827,-.0044,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-11.2852,1.4879,0;.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;-10.7911,3.4894,0;-11.7911,3.4864,0;-11.2926,3.9879,0;-13.2655,.915,0;-12.763,.0505,0;-13.4465,.2315,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-9.7989,.0593,0;-9.3014,.9268,0;-11.7881,2.4864,0;-10.7881,2.4894,0;-11.8984,.5531,0;-12.401,1.4176,0;-10.1689,1.4242,0;-10.6664,.5567,0;-8.9314,-.4382,0;-8.4339,.4293,0;-4.3495,2.0136,0;

Duplicates CHEMBL107458_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107458_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107458_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107458_p0.sdf

Formula	C₂₈H₃₀Cl₂N₄O₂
MW	525.48
InChIKey	JKSJVFXGQAODGT-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.01
logP	6.8346
PSA	59.39
MR	150.495
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.30934
PM7_Total_Energy_ev	-5712.72354
PM7_Electronic_Energy_ev	-51170.69266
PM7_Dipole_Debye	3.70812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.15
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	525.78
PM7_COSMO_Volue_cubic_ang	625.09
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.15
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	2.9200240673466538
OPENEYE_Name	3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1-methyl-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)OCCCN(CC)CC)Cl
Canonical_SMILES	CCN(CCCOc1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C28H30Cl2N4O2/c1-4-34(5-2)14-7-15-36-21-12-10-20(11-13-21)32-26-17-25-19(18-31-26)16-22(28(35)33(25)3)27-23(29)8-6-9-24(27)30/h6,8-13,16-18H,4-5,7,14-15H2,1-3H3,(H,31,32)/f/h32H
InChI_3D	1S/C28H30Cl2N4O2/c1-4-34(5-2)14-7-15-36-21-12-10-20(11-13-21)32-26-17-25-19(18-31-26)16-22(28(35)33(25)3)27-23(29)8-6-9-24(27)30/h6,8-13,16-18H,4-5,7,14-15H2,1-3H3,(H,31,32)
AuxInfo	1/1/N:21,22,23,25,26,1,24,6,7,2,3,4,5,27,28,18,8,9,10,13,14,19,15,16,12,17,11,20,35,36,29,31,30,32,33,34/E:(1,2)(4,5)(8,9)(10,11)(12,13)(23,24)(29,30)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;;;s21;s22;s24;s24;s9d17;s12s20s23;s13s17;s25s26s27;d20;s14s28;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/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;-11.2911,3.4879,0;-13.0142,.4828,0;-.8651,2.5198,0;-9.5502,.493,0;-11.2881,2.4879,0;-12.1497,.9853,0;-10.4177,.9905,0;-8.6827,-.0044,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-11.2852,1.4879,0;.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;-10.7911,3.4894,0;-11.7911,3.4864,0;-11.2926,3.9879,0;-13.2655,.915,0;-12.763,.0505,0;-13.4465,.2315,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-9.7989,.0593,0;-9.3014,.9268,0;-11.7881,2.4864,0;-10.7881,2.4894,0;-11.8984,.5531,0;-12.401,1.4176,0;-10.1689,1.4242,0;-10.6664,.5567,0;-8.9314,-.4382,0;-8.4339,.4293,0;-4.3495,2.0136,0;
Duplicates	CHEMBL107458_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107458_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107458_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107458_p0.sdf