CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107472 (7976)

Formula C₁₅H₁₂Cl₂N₄O

MW 335.19

InChIKey UZGZLCVPKWOCDZ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

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 3.1

logP 3.417

PSA 59.81

MR 89.8217

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.36033

PM7_Total_Energy_ev -3578.02183

PM7_Electronic_Energy_ev -25449.23767

PM7_Dipole_Debye 2.98388

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 316.07

PM7_COSMO_Volue_cubic_ang 364.44

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -5.0005

PM7_Electronigativity_ev 5.0005

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 3.051250793166565

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

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

Canonical_SMILES CNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C15H12Cl2N4O/c1-18-15-19-7-8-6-9(14(22)21(2)13(8)20-15)12-10(16)4-3-5-11(12)17/h3-7H,1-2H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C15H12Cl2N4O/c1-18-15-19-7-8-6-9(14(22)21(2)13(8)20-15)12-10(16)4-3-5-11(12)17/h3-7H,1-2H3,(H,18,19,20)

AuxInfo 1/1/N:15,14,1,2,3,11,4,5,12,7,8,6,9,13,10,21,22,19,16,17,18,20/E:(4,5)(10,11)(16,17)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s4d10;d9s10;s9s13s14;s10s15;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s15;s15;s15;s19;/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;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.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;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-3.8387,-1.5027,0;-4.8387,-1.5041,0;-4.338,-2.0034,0;-4.7735,-.254,0;

Duplicates CHEMBL107472

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107472.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107472.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107472.sdf

Formula	C₁₅H₁₂Cl₂N₄O
MW	335.19
InChIKey	UZGZLCVPKWOCDZ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
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	3.1
logP	3.417
PSA	59.81
MR	89.8217
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.36033
PM7_Total_Energy_ev	-3578.02183
PM7_Electronic_Energy_ev	-25449.23767
PM7_Dipole_Debye	2.98388
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	316.07
PM7_COSMO_Volue_cubic_ang	364.44
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-5.0005
PM7_Electronigativity_ev	5.0005
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	3.051250793166565
OPENEYE_Name	6-(2,6-dichlorophenyl)-8-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NC)Cl
Canonical_SMILES	CNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C15H12Cl2N4O/c1-18-15-19-7-8-6-9(14(22)21(2)13(8)20-15)12-10(16)4-3-5-11(12)17/h3-7H,1-2H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C15H12Cl2N4O/c1-18-15-19-7-8-6-9(14(22)21(2)13(8)20-15)12-10(16)4-3-5-11(12)17/h3-7H,1-2H3,(H,18,19,20)
AuxInfo	1/1/N:15,14,1,2,3,11,4,5,12,7,8,6,9,13,10,21,22,19,16,17,18,20/E:(4,5)(10,11)(16,17)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s4d10;d9s10;s9s13s14;s10s15;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s15;s15;s15;s19;/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;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.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;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-3.8387,-1.5027,0;-4.8387,-1.5041,0;-4.338,-2.0034,0;-4.7735,-.254,0;
Duplicates	CHEMBL107472
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107472.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107472.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107472.sdf