CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111247 (12230)

Formula C₂₀H₁₃Cl₃N₄O

MW 431.71

InChIKey NHNZOSYAEBEEDW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

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 4.86

logP 5.7723

PSA 59.81

MR 115.07

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.27267

PM7_Total_Energy_ev -4472.23885

PM7_Electronic_Energy_ev -34503.79051

PM7_Dipole_Debye 3.9593

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 392.99

PM7_COSMO_Volue_cubic_ang 456.88

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -5.1695

PM7_Electronigativity_ev 5.1695

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 3.519521961016726

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

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

Canonical_SMILES Clc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C20H13Cl3N4O/c1-27-18-11(9-14(19(27)28)17-15(22)3-2-4-16(17)23)10-24-20(26-18)25-13-7-5-12(21)6-8-13/h2-10H,1H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C20H13Cl3N4O/c1-27-18-11(9-14(19(27)28)17-15(22)3-2-4-16(17)23)10-24-20(26-18)25-13-7-5-12(21)6-8-13/h2-10H,1H3,(H,24,25,26)

AuxInfo 1/1/N:20,1,4,5,6,7,2,3,17,8,9,12,11,18,13,14,10,15,19,16,26,27,28,21,24,22,23,25/E:(3,4)(5,6)(7,8)(15,16)(22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOClClClHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;d8;;s2d3;s6d7;s4d10;d5s10;s9;;s9;s10d17;s18;;s8d16;d15s16;s15s19s20;s11s16;d19;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s24;/rC:2.5963,2.5167,0;-6.0707,-.5084,0;-5.2054,.9954,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.942,-.0071,0;-6.0766,1.4967,0;-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;-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;-6.0693,-1.0084,0;-4.7723,1.2454,0;1.7256,3.5114,0;3.0341,1.2642,0;-7.3739,-.2589,0;-6.0758,1.9967,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;

Duplicates CHEMBL111247

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111247.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111247.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111247.sdf

Formula	C₂₀H₁₃Cl₃N₄O
MW	431.71
InChIKey	NHNZOSYAEBEEDW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
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	4.86
logP	5.7723
PSA	59.81
MR	115.07
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.27267
PM7_Total_Energy_ev	-4472.23885
PM7_Electronic_Energy_ev	-34503.79051
PM7_Dipole_Debye	3.9593
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	392.99
PM7_COSMO_Volue_cubic_ang	456.88
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-5.1695
PM7_Electronigativity_ev	5.1695
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	3.519521961016726
OPENEYE_Name	2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C20H13Cl3N4O/c1-27-18-11(9-14(19(27)28)17-15(22)3-2-4-16(17)23)10-24-20(26-18)25-13-7-5-12(21)6-8-13/h2-10H,1H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C20H13Cl3N4O/c1-27-18-11(9-14(19(27)28)17-15(22)3-2-4-16(17)23)10-24-20(26-18)25-13-7-5-12(21)6-8-13/h2-10H,1H3,(H,24,25,26)
AuxInfo	1/1/N:20,1,4,5,6,7,2,3,17,8,9,12,11,18,13,14,10,15,19,16,26,27,28,21,24,22,23,25/E:(3,4)(5,6)(7,8)(15,16)(22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOClClClHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;d8;;s2d3;s6d7;s4d10;d5s10;s9;;s9;s10d17;s18;;s8d16;d15s16;s15s19s20;s11s16;d19;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s24;/rC:2.5963,2.5167,0;-6.0707,-.5084,0;-5.2054,.9954,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.942,-.0071,0;-6.0766,1.4967,0;-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;-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;-6.0693,-1.0084,0;-4.7723,1.2454,0;1.7256,3.5114,0;3.0341,1.2642,0;-7.3739,-.2589,0;-6.0758,1.9967,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;
Duplicates	CHEMBL111247
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111247.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111247.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111247.sdf