CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104779 (4973)

Formula C₁₉H₁₃Cl₂N₅O

MW 398.25

InChIKey YOKSFKATMBKCHB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 43

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 3.06

logP 4.5139

PSA 72.7

MR 107.855

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.79433

PM7_Total_Energy_ev -4268.48842

PM7_Electronic_Energy_ev -32730.40978

PM7_Dipole_Debye 4.48392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 369.77

PM7_COSMO_Volue_cubic_ang 430.07

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -5.3635

PM7_Electronigativity_ev 5.3635

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 3.6345081806696147

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

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccncc4)Cl

Canonical_SMILES Clc1cccc(c1c1cc2cnc(nc2n(c1=O)C)Nc1ccncc1)Cl

InChI 1/C19H13Cl2N5O/c1-26-17-11(10-23-19(25-17)24-12-5-7-22-8-6-12)9-13(18(26)27)16-14(20)3-2-4-15(16)21/h2-10H,1H3,(H,22,23,24,25)/f/h24H

InChI_3D 1S/C19H13Cl2N5O/c1-26-17-11(10-23-19(25-17)24-12-5-7-22-8-6-12)9-13(18(26)27)16-14(20)3-2-4-15(16)21/h2-10H,1H3,(H,22,23,24,25)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,16,8,9,11,17,12,13,10,14,18,15,26,27,20,21,24,22,23,25/E:(3,4)(5,6)(7,8)(14,15)(20,21)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;d8;;s4d5;s2d10;d3s10;s9;;s9;s10d16;s17;;s6d7;s8d15;d14s15;s14s18s19;s11s15;d18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s19;s19;s19;s24;/rC:2.5963,2.5167,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0707,-.5084,0;-5.2054,.9954,0;-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;.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;-6.9493,.9981,0;-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;-6.0693,-1.0084,0;-4.7723,1.2454,0;-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 CHEMBL104779

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104779.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104779.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104779.sdf

Formula	C₁₉H₁₃Cl₂N₅O
MW	398.25
InChIKey	YOKSFKATMBKCHB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	43
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	3.06
logP	4.5139
PSA	72.7
MR	107.855
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.79433
PM7_Total_Energy_ev	-4268.48842
PM7_Electronic_Energy_ev	-32730.40978
PM7_Dipole_Debye	4.48392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	369.77
PM7_COSMO_Volue_cubic_ang	430.07
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-5.3635
PM7_Electronigativity_ev	5.3635
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	3.6345081806696147
OPENEYE_Name	6-(2,6-dichlorophenyl)-8-methyl-2-(4-pyridylamino)pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccncc4)Cl
Canonical_SMILES	Clc1cccc(c1c1cc2cnc(nc2n(c1=O)C)Nc1ccncc1)Cl
InChI	1/C19H13Cl2N5O/c1-26-17-11(10-23-19(25-17)24-12-5-7-22-8-6-12)9-13(18(26)27)16-14(20)3-2-4-15(16)21/h2-10H,1H3,(H,22,23,24,25)/f/h24H
InChI_3D	1S/C19H13Cl2N5O/c1-26-17-11(10-23-19(25-17)24-12-5-7-22-8-6-12)9-13(18(26)27)16-14(20)3-2-4-15(16)21/h2-10H,1H3,(H,22,23,24,25)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,16,8,9,11,17,12,13,10,14,18,15,26,27,20,21,24,22,23,25/E:(3,4)(5,6)(7,8)(14,15)(20,21)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;d8;;s4d5;s2d10;d3s10;s9;;s9;s10d16;s17;;s6d7;s8d15;d14s15;s14s18s19;s11s15;d18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s19;s19;s19;s24;/rC:2.5963,2.5167,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0707,-.5084,0;-5.2054,.9954,0;-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;.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;-6.9493,.9981,0;-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;-6.0693,-1.0084,0;-4.7723,1.2454,0;-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	CHEMBL104779
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104779.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104779.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104779.sdf