CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109296 (9981)

Formula C₁₆H₁₄Cl₂N₄O

MW 349.22

InChIKey FNBJMQJWFBTPGJ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

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 3.5

logP 3.8071

PSA 59.81

MR 94.6287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.80698

PM7_Total_Energy_ev -3728.04562

PM7_Electronic_Energy_ev -27242.15337

PM7_Dipole_Debye 3.24524

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 335.8

PM7_COSMO_Volue_cubic_ang 385.32

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 3.0230781574764642

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

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

Canonical_SMILES CCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C16H14Cl2N4O/c1-3-19-16-20-8-9-7-10(15(23)22(2)14(9)21-16)13-11(17)5-4-6-12(13)18/h4-8H,3H2,1-2H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C16H14Cl2N4O/c1-3-19-16-20-8-9-7-10(15(23)22(2)14(9)21-16)13-11(17)5-4-6-12(13)18/h4-8H,3H2,1-2H3,(H,19,20,21)

AuxInfo 1/1/N:14,15,16,1,2,3,11,4,5,12,7,8,6,9,13,10,22,23,20,17,18,19,21/E:(5,6)(11,12)(17,18)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s14;s4d10;d9s10;s9s13s15;s10s16;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:2.5963,2.5167,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;.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;;-3.9877,-1.8779,0;-.8711,-1.5011,0;-4.9877,-1.8793,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.9891,-.8794,0;.866,-.5001,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;1.7256,3.5114,0;3.0341,1.2642,0;-2.6069,2.0113,0;-.8749,2.0102,0;-3.9884,-1.3779,0;-3.987,-2.3779,0;-3.4877,-1.8772,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-5.4877,-1.8801,0;-4.987,-2.3793,0;-5.4225,-.63,0;

Duplicates CHEMBL109296

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109296.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109296.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109296.sdf

Formula	C₁₆H₁₄Cl₂N₄O
MW	349.22
InChIKey	FNBJMQJWFBTPGJ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
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	3.5
logP	3.8071
PSA	59.81
MR	94.6287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.80698
PM7_Total_Energy_ev	-3728.04562
PM7_Electronic_Energy_ev	-27242.15337
PM7_Dipole_Debye	3.24524
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	335.8
PM7_COSMO_Volue_cubic_ang	385.32
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	3.0230781574764642
OPENEYE_Name	6-(2,6-dichlorophenyl)-2-(ethylamino)-8-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCC)Cl
Canonical_SMILES	CCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C16H14Cl2N4O/c1-3-19-16-20-8-9-7-10(15(23)22(2)14(9)21-16)13-11(17)5-4-6-12(13)18/h4-8H,3H2,1-2H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C16H14Cl2N4O/c1-3-19-16-20-8-9-7-10(15(23)22(2)14(9)21-16)13-11(17)5-4-6-12(13)18/h4-8H,3H2,1-2H3,(H,19,20,21)
AuxInfo	1/1/N:14,15,16,1,2,3,11,4,5,12,7,8,6,9,13,10,22,23,20,17,18,19,21/E:(5,6)(11,12)(17,18)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s14;s4d10;d9s10;s9s13s15;s10s16;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:2.5963,2.5167,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;.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;;-3.9877,-1.8779,0;-.8711,-1.5011,0;-4.9877,-1.8793,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.9891,-.8794,0;.866,-.5001,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;1.7256,3.5114,0;3.0341,1.2642,0;-2.6069,2.0113,0;-.8749,2.0102,0;-3.9884,-1.3779,0;-3.987,-2.3779,0;-3.4877,-1.8772,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-5.4877,-1.8801,0;-4.987,-2.3793,0;-5.4225,-.63,0;
Duplicates	CHEMBL109296
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109296.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109296.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109296.sdf