CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109759 (10509)

Formula C₁₇H₁₆Cl₂N₄O

MW 363.25

InChIKey GWRZAKQWUQRPDF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

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 4.03

logP 4.1956

PSA 59.81

MR 99.4357

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.88617

PM7_Total_Energy_ev -3878.11093

PM7_Electronic_Energy_ev -29382.16488

PM7_Dipole_Debye 3.14933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 351.58

PM7_COSMO_Volue_cubic_ang 409.4

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 3.0312545742864114

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

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

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

InChI 1/C17H16Cl2N4O/c1-9(2)21-17-20-8-10-7-11(16(24)23(3)15(10)22-17)14-12(18)5-4-6-13(14)19/h4-9H,1-3H3,(H,20,21,22)/f/h21H

InChI_3D 1S/C17H16Cl2N4O/c1-9(2)21-17-20-8-10-7-11(16(24)23(3)15(10)22-17)14-12(18)5-4-6-13(14)19/h4-9H,1-3H3,(H,20,21,22)

AuxInfo 1/1/N:14,15,16,1,2,3,11,4,17,5,12,7,8,6,9,13,10,23,24,18,21,19,20,22/E:(1,2)(5,6)(12,13)(18,19)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;;s14s15;s4d10;d9s10;s9s13s16;s10s17;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s21;/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;;-5.9877,-1.8808,0;-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;-5.987,-2.3808,0;-6.4877,-1.8815,0;-5.9884,-1.3808,0;-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;-4.987,-2.3793,0;-5.4225,-.63,0;

Duplicates CHEMBL109759

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109759.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109759.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109759.sdf

Formula	C₁₇H₁₆Cl₂N₄O
MW	363.25
InChIKey	GWRZAKQWUQRPDF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
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	4.03
logP	4.1956
PSA	59.81
MR	99.4357
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.88617
PM7_Total_Energy_ev	-3878.11093
PM7_Electronic_Energy_ev	-29382.16488
PM7_Dipole_Debye	3.14933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	351.58
PM7_COSMO_Volue_cubic_ang	409.4
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	3.0312545742864114
OPENEYE_Name	6-(2,6-dichlorophenyl)-2-(isopropylamino)-8-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NC(C)C)Cl
Canonical_SMILES	CC(Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)C
InChI	1/C17H16Cl2N4O/c1-9(2)21-17-20-8-10-7-11(16(24)23(3)15(10)22-17)14-12(18)5-4-6-13(14)19/h4-9H,1-3H3,(H,20,21,22)/f/h21H
InChI_3D	1S/C17H16Cl2N4O/c1-9(2)21-17-20-8-10-7-11(16(24)23(3)15(10)22-17)14-12(18)5-4-6-13(14)19/h4-9H,1-3H3,(H,20,21,22)
AuxInfo	1/1/N:14,15,16,1,2,3,11,4,17,5,12,7,8,6,9,13,10,23,24,18,21,19,20,22/E:(1,2)(5,6)(12,13)(18,19)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;;s14s15;s4d10;d9s10;s9s13s16;s10s17;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s21;/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;;-5.9877,-1.8808,0;-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;-5.987,-2.3808,0;-6.4877,-1.8815,0;-5.9884,-1.3808,0;-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;-4.987,-2.3793,0;-5.4225,-.63,0;
Duplicates	CHEMBL109759
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109759.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109759.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109759.sdf