CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111339 (12338)

Formula C₂₁H₁₆Cl₂N₄O

MW 411.29

InChIKey ZLNBJDSAGVBJSP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 5.4273

PSA 59.81

MR 115.026

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.05019

PM7_Total_Energy_ev -4368.83688

PM7_Electronic_Energy_ev -34552.79558

PM7_Dipole_Debye 2.17863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 392.5

PM7_COSMO_Volue_cubic_ang 455.39

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 3.222968156275087

OPENEYE_Name 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylanilino)pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)C)Cl

Canonical_SMILES Cc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C21H16Cl2N4O/c1-12-6-8-14(9-7-12)25-21-24-11-13-10-15(20(28)27(2)19(13)26-21)18-16(22)4-3-5-17(18)23/h3-11H,1-2H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C21H16Cl2N4O/c1-12-6-8-14(9-7-12)25-21-24-11-13-10-15(20(28)27(2)19(13)26-21)18-16(22)4-3-5-17(18)23/h3-11H,1-2H3,(H,24,25,26)

AuxInfo 1/1/N:20,21,1,6,7,2,3,4,5,17,8,11,9,12,18,13,14,10,15,19,16,27,28,22,25,23,24,26/E:(4,5)(6,7)(8,9)(16,17)(22,23)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;;s2d3;s4d5;s6d10;d7s10;s9;;s9;s10d17;s18;s11;;s8d16;d15s16;s15s19s21;s12s16;d19;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s25;/rC:2.5963,2.5167,0;-6.0855,1.5018,0;-6.9508,-.002,0;-5.2142,1.0005,0;-6.0796,-.5033,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-6.9493,.9981,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-7.8161,1.4968,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-6.0869,2.0018,0;-7.3838,-.252,0;-4.7823,1.2523,0;-6.0803,-1.0033,0;1.7256,3.5114,0;3.0341,1.2642,0;-2.6069,2.0113,0;-.8749,2.0102,0;-8.0655,1.0635,0;-7.5667,1.9302,0;-8.2494,1.7462,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;

Duplicates CHEMBL111339

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111339.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111339.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111339.sdf

Formula	C₂₁H₁₆Cl₂N₄O
MW	411.29
InChIKey	ZLNBJDSAGVBJSP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	5.4273
PSA	59.81
MR	115.026
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.05019
PM7_Total_Energy_ev	-4368.83688
PM7_Electronic_Energy_ev	-34552.79558
PM7_Dipole_Debye	2.17863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	392.5
PM7_COSMO_Volue_cubic_ang	455.39
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	3.222968156275087
OPENEYE_Name	6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)C)Cl
Canonical_SMILES	Cc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C21H16Cl2N4O/c1-12-6-8-14(9-7-12)25-21-24-11-13-10-15(20(28)27(2)19(13)26-21)18-16(22)4-3-5-17(18)23/h3-11H,1-2H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C21H16Cl2N4O/c1-12-6-8-14(9-7-12)25-21-24-11-13-10-15(20(28)27(2)19(13)26-21)18-16(22)4-3-5-17(18)23/h3-11H,1-2H3,(H,24,25,26)
AuxInfo	1/1/N:20,21,1,6,7,2,3,4,5,17,8,11,9,12,18,13,14,10,15,19,16,27,28,22,25,23,24,26/E:(4,5)(6,7)(8,9)(16,17)(22,23)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;;s2d3;s4d5;s6d10;d7s10;s9;;s9;s10d17;s18;s11;;s8d16;d15s16;s15s19s21;s12s16;d19;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s25;/rC:2.5963,2.5167,0;-6.0855,1.5018,0;-6.9508,-.002,0;-5.2142,1.0005,0;-6.0796,-.5033,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-6.9493,.9981,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-7.8161,1.4968,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-6.0869,2.0018,0;-7.3838,-.252,0;-4.7823,1.2523,0;-6.0803,-1.0033,0;1.7256,3.5114,0;3.0341,1.2642,0;-2.6069,2.0113,0;-.8749,2.0102,0;-8.0655,1.0635,0;-7.5667,1.9302,0;-8.2494,1.7462,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;
Duplicates	CHEMBL111339
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111339.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111339.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111339.sdf