CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111618 (12671)

Formula C₁₆H₁₄Cl₂N₄O₂

MW 365.22

InChIKey GOWKLVGETIDUTE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.7795

PSA 80.04

MR 95.7905

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.60692

PM7_Total_Energy_ev -4023.12595

PM7_Electronic_Energy_ev -29235.91699

PM7_Dipole_Debye 3.32494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 346.58

PM7_COSMO_Volue_cubic_ang 396.9

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 3.0539298438262565

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

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

Canonical_SMILES OCCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C16H14Cl2N4O2/c1-22-14-9(8-20-16(21-14)19-5-6-23)7-10(15(22)24)13-11(17)3-2-4-12(13)18/h2-4,7-8,23H,5-6H2,1H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C16H14Cl2N4O2/c1-22-14-9(8-20-16(21-14)19-5-6-23)7-10(15(22)24)13-11(17)3-2-4-12(13)18/h2-4,7-8,23H,5-6H2,1H3,(H,19,20,21)

AuxInfo 1/1/N:14,1,2,3,15,16,11,4,5,12,7,8,6,9,13,10,23,24,20,17,18,19,22,21/E:(3,4)(11,12)(17,18)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s15;s4d10;d9s10;s9s13s14;s10s15;d13;s16;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s15;s15;s16;s16;s20;s22;/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;;-.8711,-1.5011,0;-4.3387,-1.5034,0;-4.3373,-2.5034,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-4.3359,-3.5034,0;-.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;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.8387,-1.5041,0;-3.8387,-1.5027,0;-3.8373,-2.5027,0;-4.8373,-2.5041,0;-4.7735,-.254,0;-3.9025,-3.7528,0;

Duplicates CHEMBL111618

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111618.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111618.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111618.sdf

Formula	C₁₆H₁₄Cl₂N₄O₂
MW	365.22
InChIKey	GOWKLVGETIDUTE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.7795
PSA	80.04
MR	95.7905
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.60692
PM7_Total_Energy_ev	-4023.12595
PM7_Electronic_Energy_ev	-29235.91699
PM7_Dipole_Debye	3.32494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	346.58
PM7_COSMO_Volue_cubic_ang	396.9
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	3.0539298438262565
OPENEYE_Name	6-(2,6-dichlorophenyl)-2-(2-hydroxyethylamino)-8-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCCO)Cl
Canonical_SMILES	OCCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C16H14Cl2N4O2/c1-22-14-9(8-20-16(21-14)19-5-6-23)7-10(15(22)24)13-11(17)3-2-4-12(13)18/h2-4,7-8,23H,5-6H2,1H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C16H14Cl2N4O2/c1-22-14-9(8-20-16(21-14)19-5-6-23)7-10(15(22)24)13-11(17)3-2-4-12(13)18/h2-4,7-8,23H,5-6H2,1H3,(H,19,20,21)
AuxInfo	1/1/N:14,1,2,3,15,16,11,4,5,12,7,8,6,9,13,10,23,24,20,17,18,19,22,21/E:(3,4)(11,12)(17,18)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s15;s4d10;d9s10;s9s13s14;s10s15;d13;s16;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s15;s15;s16;s16;s20;s22;/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;;-.8711,-1.5011,0;-4.3387,-1.5034,0;-4.3373,-2.5034,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-4.3359,-3.5034,0;-.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;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.8387,-1.5041,0;-3.8387,-1.5027,0;-3.8373,-2.5027,0;-4.8373,-2.5041,0;-4.7735,-.254,0;-3.9025,-3.7528,0;
Duplicates	CHEMBL111618
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111618.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111618.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111618.sdf