CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104153 (4291)

Formula C₂₁H₁₆Cl₂N₄O₂

MW 427.29

InChIKey ZDVPZVBAWYNOOH-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 5.1275

PSA 69.04

MR 116.552

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.69841

PM7_Total_Energy_ev -4663.56611

PM7_Electronic_Energy_ev -36771.68861

PM7_Dipole_Debye 0.87606

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 402.63

PM7_COSMO_Volue_cubic_ang 466.91

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 3.169690417353103

OPENEYE_Name 6-(2,6-dichlorophenyl)-2-(4-methoxyanilino)-8-methyl-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)OC)Cl

Canonical_SMILES COc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C21H16Cl2N4O2/c1-27-19-12(10-15(20(27)28)18-16(22)4-3-5-17(18)23)11-24-21(26-19)25-13-6-8-14(29-2)9-7-13/h3-11H,1-2H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C21H16Cl2N4O2/c1-27-19-12(10-15(20(27)28)18-16(22)4-3-5-17(18)23)11-24-21(26-19)25-13-6-8-14(29-2)9-7-13/h3-11H,1-2H3,(H,24,25,26)

AuxInfo 1/1/N:20,21,1,6,7,2,3,4,5,17,8,9,11,12,18,13,14,10,15,19,16,28,29,22,25,23,24,26,27/E:(4,5)(6,7)(8,9)(16,17)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;;s2d3;s4d5;s6d10;d7s10;s9;;s9;s10d17;s18;;;s8d16;d15s16;s15s19s20;s11s16;d19;s12s21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s25;/rC:2.5963,2.5167,0;-5.2054,.9954,0;-6.0707,-.5084,0;-6.0766,1.4967,0;-6.942,-.0071,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-5.2068,-.0047,0;-6.9493,.9981,0;.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;-7.8175,2.4968,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-7.8161,1.4968,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-4.7723,1.2454,0;-6.0693,-1.0084,0;-6.0758,1.9967,0;-7.3739,-.2589,0;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;-7.3175,2.4975,0;-8.3175,2.4961,0;-7.8182,2.9968,0;-4.3394,-1.0034,0;

Duplicates CHEMBL104153

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104153.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104153.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104153.sdf

Formula	C₂₁H₁₆Cl₂N₄O₂
MW	427.29
InChIKey	ZDVPZVBAWYNOOH-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	5.1275
PSA	69.04
MR	116.552
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.69841
PM7_Total_Energy_ev	-4663.56611
PM7_Electronic_Energy_ev	-36771.68861
PM7_Dipole_Debye	0.87606
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	402.63
PM7_COSMO_Volue_cubic_ang	466.91
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	3.169690417353103
OPENEYE_Name	6-(2,6-dichlorophenyl)-2-(4-methoxyanilino)-8-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)OC)Cl
Canonical_SMILES	COc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C21H16Cl2N4O2/c1-27-19-12(10-15(20(27)28)18-16(22)4-3-5-17(18)23)11-24-21(26-19)25-13-6-8-14(29-2)9-7-13/h3-11H,1-2H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C21H16Cl2N4O2/c1-27-19-12(10-15(20(27)28)18-16(22)4-3-5-17(18)23)11-24-21(26-19)25-13-6-8-14(29-2)9-7-13/h3-11H,1-2H3,(H,24,25,26)
AuxInfo	1/1/N:20,21,1,6,7,2,3,4,5,17,8,9,11,12,18,13,14,10,15,19,16,28,29,22,25,23,24,26,27/E:(4,5)(6,7)(8,9)(16,17)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;;s2d3;s4d5;s6d10;d7s10;s9;;s9;s10d17;s18;;;s8d16;d15s16;s15s19s20;s11s16;d19;s12s21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s25;/rC:2.5963,2.5167,0;-5.2054,.9954,0;-6.0707,-.5084,0;-6.0766,1.4967,0;-6.942,-.0071,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-5.2068,-.0047,0;-6.9493,.9981,0;.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;-7.8175,2.4968,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-7.8161,1.4968,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-4.7723,1.2454,0;-6.0693,-1.0084,0;-6.0758,1.9967,0;-7.3739,-.2589,0;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;-7.3175,2.4975,0;-8.3175,2.4961,0;-7.8182,2.9968,0;-4.3394,-1.0034,0;
Duplicates	CHEMBL104153
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104153.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104153.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104153.sdf