CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111913 (13015)

Formula C₁₆H₁₂Cl₂N₄O₂

MW 363.2

InChIKey SRVAKQWROMBZFN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.3337

PSA 76.88

MR 94.8287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.34299

PM7_Total_Energy_ev -3996.37573

PM7_Electronic_Energy_ev -28853.87569

PM7_Dipole_Debye 4.90109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 338.81

PM7_COSMO_Volue_cubic_ang 389.82

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -5.3925

PM7_Electronigativity_ev 5.3925

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 3.5174859380670136

OPENEYE_Name ~{N}-[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]acetamide

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

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

InChI 1/C16H12Cl2N4O2/c1-8(23)20-16-19-7-9-6-10(15(24)22(2)14(9)21-16)13-11(17)4-3-5-12(13)18/h3-7H,1-2H3,(H,19,20,21,23)/f/h20H

InChI_3D 1S/C16H12Cl2N4O2/c1-8(23)20-16-19-7-9-6-10(15(24)22(2)14(9)21-16)13-11(17)4-3-5-12(13)18/h3-7H,1-2H3,(H,19,20,21,23)

AuxInfo 1/1/N:15,16,1,2,3,11,4,14,5,12,7,8,6,9,13,10,23,24,17,20,18,19,22,21/E:(4,5)(11,12)(17,18)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;s14;;s4d10;d9s10;s9s13s16;s10s14;d13;d14;s7;s8;s1;s2;s3;s4;s11;s15;s15;s15;s16;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;;-4.3387,-1.5034,0;-3.472,-2.0022,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-5.204,-2.0047,0;-.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;-3.7213,-2.4356,0;-3.2226,-1.5688,0;-3.0386,-2.2516,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.7735,-.254,0;

Duplicates CHEMBL111913

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111913.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111913.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111913.sdf

Formula	C₁₆H₁₂Cl₂N₄O₂
MW	363.2
InChIKey	SRVAKQWROMBZFN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.3337
PSA	76.88
MR	94.8287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.34299
PM7_Total_Energy_ev	-3996.37573
PM7_Electronic_Energy_ev	-28853.87569
PM7_Dipole_Debye	4.90109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	338.81
PM7_COSMO_Volue_cubic_ang	389.82
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-5.3925
PM7_Electronigativity_ev	5.3925
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	3.5174859380670136
OPENEYE_Name	~{N}-[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]acetamide
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NC(=O)C)Cl
Canonical_SMILES	CC(=O)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C16H12Cl2N4O2/c1-8(23)20-16-19-7-9-6-10(15(24)22(2)14(9)21-16)13-11(17)4-3-5-12(13)18/h3-7H,1-2H3,(H,19,20,21,23)/f/h20H
InChI_3D	1S/C16H12Cl2N4O2/c1-8(23)20-16-19-7-9-6-10(15(24)22(2)14(9)21-16)13-11(17)4-3-5-12(13)18/h3-7H,1-2H3,(H,19,20,21,23)
AuxInfo	1/1/N:15,16,1,2,3,11,4,14,5,12,7,8,6,9,13,10,23,24,17,20,18,19,22,21/E:(4,5)(11,12)(17,18)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;s14;;s4d10;d9s10;s9s13s16;s10s14;d13;d14;s7;s8;s1;s2;s3;s4;s11;s15;s15;s15;s16;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;;-4.3387,-1.5034,0;-3.472,-2.0022,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-5.204,-2.0047,0;-.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;-3.7213,-2.4356,0;-3.2226,-1.5688,0;-3.0386,-2.2516,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.7735,-.254,0;
Duplicates	CHEMBL111913
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111913.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111913.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111913.sdf