CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109547 (10260)

Formula C₂₃H₁₈Cl₂N₄O₃

MW 469.33

InChIKey OHRKRHOJNKVMAQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 5.2956

PSA 86.11

MR 126.146

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.12134

PM7_Total_Energy_ev -5232.08631

PM7_Electronic_Energy_ev -43999.35841

PM7_Dipole_Debye 3.79101

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 431.87

PM7_COSMO_Volue_cubic_ang 517.44

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 3.4490339425587466

OPENEYE_Name ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]benzoate

SMILES c1cc(cc(c1)Nc2ncc3c(n2)n(c(=O)c(c3)c4c(cccc4Cl)Cl)C)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C23H18Cl2N4O3/c1-3-32-22(31)13-6-4-7-15(10-13)27-23-26-12-14-11-16(21(30)29(2)20(14)28-23)19-17(24)8-5-9-18(19)25/h4-12H,3H2,1-2H3,(H,26,27,28)/f/h27H

InChI_3D 1S/C23H18Cl2N4O3/c1-3-32-22(31)13-6-4-7-15(10-13)27-23-26-12-14-11-16(21(30)29(2)20(14)28-23)19-17(24)8-5-9-18(19)25/h4-12H,3H2,1-2H3,(H,26,27,28)

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,7,17,8,11,9,12,18,13,14,10,15,19,20,16,31,32,24,27,25,26,28,29,30/E:(8,9)(17,18)(24,25)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d8;;s3d7;d4s7;s5d10;d6s10;s9;;s9;s10d17;s18;s11;;;s21;s8d16;d15s16;s15s19s22;s12s16;d19;d20;s20s23;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:-6.0855,1.5018,0;2.5963,2.5167,0;-6.9493,.9981,0;-5.2142,1.0005,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0796,-.5033,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-6.9508,-.002,0;-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;;-7.8169,-.5019,0;-10.4149,-1.0019,0;-.8711,-1.5011,0;-9.5489,-.5019,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-7.8169,-1.5019,0;-8.6829,-.0019,0;-.0056,3.0096,0;1.7369,.001,0;-6.0869,2.0018,0;3.0282,2.7687,0;-7.3827,1.2475,0;-4.7823,1.2523,0;1.7256,3.5114,0;3.0341,1.2642,0;-6.0803,-1.0033,0;-2.6069,2.0113,0;-.8749,2.0102,0;-10.6649,-.5688,0;-10.165,-1.4349,0;-10.848,-1.2518,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-9.2989,-.9349,0;-9.7989,-.0689,0;-4.3394,-1.0034,0;

Duplicates CHEMBL109547

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109547.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109547.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109547.sdf

Formula	C₂₃H₁₈Cl₂N₄O₃
MW	469.33
InChIKey	OHRKRHOJNKVMAQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	5.2956
PSA	86.11
MR	126.146
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.12134
PM7_Total_Energy_ev	-5232.08631
PM7_Electronic_Energy_ev	-43999.35841
PM7_Dipole_Debye	3.79101
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	431.87
PM7_COSMO_Volue_cubic_ang	517.44
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	3.4490339425587466
OPENEYE_Name	ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]benzoate
SMILES	c1cc(cc(c1)Nc2ncc3c(n2)n(c(=O)c(c3)c4c(cccc4Cl)Cl)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C23H18Cl2N4O3/c1-3-32-22(31)13-6-4-7-15(10-13)27-23-26-12-14-11-16(21(30)29(2)20(14)28-23)19-17(24)8-5-9-18(19)25/h4-12H,3H2,1-2H3,(H,26,27,28)/f/h27H
InChI_3D	1S/C23H18Cl2N4O3/c1-3-32-22(31)13-6-4-7-15(10-13)27-23-26-12-14-11-16(21(30)29(2)20(14)28-23)19-17(24)8-5-9-18(19)25/h4-12H,3H2,1-2H3,(H,26,27,28)
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,7,17,8,11,9,12,18,13,14,10,15,19,20,16,31,32,24,27,25,26,28,29,30/E:(8,9)(17,18)(24,25)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d8;;s3d7;d4s7;s5d10;d6s10;s9;;s9;s10d17;s18;s11;;;s21;s8d16;d15s16;s15s19s22;s12s16;d19;d20;s20s23;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:-6.0855,1.5018,0;2.5963,2.5167,0;-6.9493,.9981,0;-5.2142,1.0005,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0796,-.5033,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-6.9508,-.002,0;-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;;-7.8169,-.5019,0;-10.4149,-1.0019,0;-.8711,-1.5011,0;-9.5489,-.5019,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-7.8169,-1.5019,0;-8.6829,-.0019,0;-.0056,3.0096,0;1.7369,.001,0;-6.0869,2.0018,0;3.0282,2.7687,0;-7.3827,1.2475,0;-4.7823,1.2523,0;1.7256,3.5114,0;3.0341,1.2642,0;-6.0803,-1.0033,0;-2.6069,2.0113,0;-.8749,2.0102,0;-10.6649,-.5688,0;-10.165,-1.4349,0;-10.848,-1.2518,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-9.2989,-.9349,0;-9.7989,-.0689,0;-4.3394,-1.0034,0;
Duplicates	CHEMBL109547
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109547.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109547.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109547.sdf