CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106232_p0 (6550)

Formula C₂₄H₃₀Cl₂N₆O

MW 489.45

InChIKey NMLMUNQQEDDASM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.0807

PSA 66.29

MR 144.593

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.92894

PM7_Total_Energy_ev -5298.86687

PM7_Electronic_Energy_ev -45813.22308

PM7_Dipole_Debye 3.40616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 499.84

PM7_COSMO_Volue_cubic_ang 583.07

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 2.9417381970141636

OPENEYE_Name 6-(2,6-dichlorophenyl)-8-methyl-2-[5-(4-methylpiperazin-1-yl)pentylamino]pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCCCCCN4CCN(CC4)C)Cl

Canonical_SMILES CN1CCN(CC1)CCCCCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C24H30Cl2N6O/c1-30-11-13-32(14-12-30)10-5-3-4-9-27-24-28-16-17-15-18(23(33)31(2)22(17)29-24)21-19(25)7-6-8-20(21)26/h6-8,15-16H,3-5,9-14H2,1-2H3,(H,27,28,29)/f/h27H

InChI_3D 1S/C24H30Cl2N6O/c1-30-11-13-32(14-12-30)10-5-3-4-9-27-24-28-16-17-15-18(23(33)31(2)22(17)29-24)21-19(25)7-6-8-20(21)26/h6-8,15-16H,3-5,9-14H2,1-2H3,(H,27,28,29)

AuxInfo 1/1/N:19,18,20,22,21,1,2,3,24,23,14,15,16,17,11,4,5,12,7,8,6,9,13,10,32,33,30,25,26,28,27,29,31/E:(7,8)(11,12)(13,14)(19,20)(25,26)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s14;s15;;;;s20;s20;s21;s22;s4d10;d9s10;s9s13s18;s14s15s19;s16s17s23;s10s24;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;/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;;-11.2842,2.4918,0;-10.4189,3.9954,0;-10.413,1.9905,0;-9.5478,3.4941,0;-.8711,-1.5011,0;-12.1496,3.9906,0;-6.9403,.9929,0;-7.8071,1.4916,0;-6.0736,.4941,0;-8.6738,1.9904,0;-5.2068,-.0047,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-11.2828,3.4918,0;-9.5405,2.4892,0;-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;-11.7765,2.5789,0;-11.455,2.0219,0;-10.0984,4.3792,0;-10.7416,4.3774,0;-10.7346,1.6076,0;-10.0926,1.6067,0;-9.0549,3.4099,0;-9.3783,3.9645,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-11.9002,4.424,0;-12.399,3.5572,0;-12.5829,4.24,0;-7.1897,.5595,0;-6.6909,1.4262,0;-7.5577,1.925,0;-8.0564,1.0583,0;-6.323,.0607,0;-5.8242,.9275,0;-8.4244,2.4238,0;-8.9232,1.5571,0;-5.4562,-.438,0;-4.9575,.4287,0;-4.3394,-1.0034,0;

Duplicates CHEMBL106232_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106232_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106232_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106232_p0.sdf

Formula	C₂₄H₃₀Cl₂N₆O
MW	489.45
InChIKey	NMLMUNQQEDDASM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.0807
PSA	66.29
MR	144.593
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.92894
PM7_Total_Energy_ev	-5298.86687
PM7_Electronic_Energy_ev	-45813.22308
PM7_Dipole_Debye	3.40616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	499.84
PM7_COSMO_Volue_cubic_ang	583.07
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	2.9417381970141636
OPENEYE_Name	6-(2,6-dichlorophenyl)-8-methyl-2-[5-(4-methylpiperazin-1-yl)pentylamino]pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCCCCCN4CCN(CC4)C)Cl
Canonical_SMILES	CN1CCN(CC1)CCCCCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C24H30Cl2N6O/c1-30-11-13-32(14-12-30)10-5-3-4-9-27-24-28-16-17-15-18(23(33)31(2)22(17)29-24)21-19(25)7-6-8-20(21)26/h6-8,15-16H,3-5,9-14H2,1-2H3,(H,27,28,29)/f/h27H
InChI_3D	1S/C24H30Cl2N6O/c1-30-11-13-32(14-12-30)10-5-3-4-9-27-24-28-16-17-15-18(23(33)31(2)22(17)29-24)21-19(25)7-6-8-20(21)26/h6-8,15-16H,3-5,9-14H2,1-2H3,(H,27,28,29)
AuxInfo	1/1/N:19,18,20,22,21,1,2,3,24,23,14,15,16,17,11,4,5,12,7,8,6,9,13,10,32,33,30,25,26,28,27,29,31/E:(7,8)(11,12)(13,14)(19,20)(25,26)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s14;s15;;;;s20;s20;s21;s22;s4d10;d9s10;s9s13s18;s14s15s19;s16s17s23;s10s24;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;/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;;-11.2842,2.4918,0;-10.4189,3.9954,0;-10.413,1.9905,0;-9.5478,3.4941,0;-.8711,-1.5011,0;-12.1496,3.9906,0;-6.9403,.9929,0;-7.8071,1.4916,0;-6.0736,.4941,0;-8.6738,1.9904,0;-5.2068,-.0047,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-11.2828,3.4918,0;-9.5405,2.4892,0;-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;-11.7765,2.5789,0;-11.455,2.0219,0;-10.0984,4.3792,0;-10.7416,4.3774,0;-10.7346,1.6076,0;-10.0926,1.6067,0;-9.0549,3.4099,0;-9.3783,3.9645,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-11.9002,4.424,0;-12.399,3.5572,0;-12.5829,4.24,0;-7.1897,.5595,0;-6.6909,1.4262,0;-7.5577,1.925,0;-8.0564,1.0583,0;-6.323,.0607,0;-5.8242,.9275,0;-8.4244,2.4238,0;-8.9232,1.5571,0;-5.4562,-.438,0;-4.9575,.4287,0;-4.3394,-1.0034,0;
Duplicates	CHEMBL106232_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106232_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106232_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106232_p0.sdf