CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104244_p0 (4399)

Formula C₂₃H₂₈Cl₂N₆O

MW 475.42

InChIKey QCDZPARUOUZGLL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 5

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 3.51

logP 3.6906

PSA 66.29

MR 139.786

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.96608

PM7_Total_Energy_ev -5148.91271

PM7_Electronic_Energy_ev -43880.51802

PM7_Dipole_Debye 3.20175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 481.28

PM7_COSMO_Volue_cubic_ang 558.27

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 2.9606414640324217

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

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCCCCN4CCN(CC4)C)Cl

Canonical_SMILES CN1CCN(CC1)CCCCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C23H28Cl2N6O/c1-29-10-12-31(13-11-29)9-4-3-8-26-23-27-15-16-14-17(22(32)30(2)21(16)28-23)20-18(24)6-5-7-19(20)25/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,26,27,28)/f/h26H

InChI_3D 1S/C23H28Cl2N6O/c1-29-10-12-31(13-11-29)9-4-3-8-26-23-27-15-16-14-17(22(32)30(2)21(16)28-23)20-18(24)6-5-7-19(20)25/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,26,27,28)

AuxInfo 1/1/N:19,18,21,20,1,2,3,23,22,14,15,16,17,11,4,5,12,7,8,6,9,13,10,31,32,29,24,25,27,26,28,30/E:(6,7)(10,11)(12,13)(18,19)(24,25)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s14;s15;;;;s20;s20;s21;s4d10;d9s10;s9s13s18;s14s15s19;s16s17s22;s10s23;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;s29;/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;;-10.4174,1.9931,0;-9.5522,3.4967,0;-9.5463,1.4917,0;-8.681,2.9953,0;-.8711,-1.5011,0;-11.2828,3.4918,0;-6.9403,.9929,0;-6.0736,.4941,0;-7.8071,1.4916,0;-5.2068,-.0047,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-10.4161,2.993,0;-8.6738,1.9904,0;-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;-10.9098,2.0801,0;-10.5882,1.5231,0;-9.2317,3.8804,0;-9.8748,3.8786,0;-9.8679,1.1089,0;-9.2258,1.1079,0;-8.1882,2.9111,0;-8.5116,3.4658,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-11.0334,3.9252,0;-11.5322,3.0584,0;-11.7162,3.7412,0;-6.6909,1.4262,0;-7.1897,.5595,0;-6.323,.0607,0;-5.8242,.9275,0;-7.5577,1.925,0;-8.0564,1.0583,0;-5.4562,-.438,0;-4.9575,.4287,0;-4.3394,-1.0034,0;

Duplicates CHEMBL104244_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104244_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104244_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104244_p0.sdf

Formula	C₂₃H₂₈Cl₂N₆O
MW	475.42
InChIKey	QCDZPARUOUZGLL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	5
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	3.51
logP	3.6906
PSA	66.29
MR	139.786
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.96608
PM7_Total_Energy_ev	-5148.91271
PM7_Electronic_Energy_ev	-43880.51802
PM7_Dipole_Debye	3.20175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	481.28
PM7_COSMO_Volue_cubic_ang	558.27
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	2.9606414640324217
OPENEYE_Name	6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCCCCN4CCN(CC4)C)Cl
Canonical_SMILES	CN1CCN(CC1)CCCCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C23H28Cl2N6O/c1-29-10-12-31(13-11-29)9-4-3-8-26-23-27-15-16-14-17(22(32)30(2)21(16)28-23)20-18(24)6-5-7-19(20)25/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,26,27,28)/f/h26H
InChI_3D	1S/C23H28Cl2N6O/c1-29-10-12-31(13-11-29)9-4-3-8-26-23-27-15-16-14-17(22(32)30(2)21(16)28-23)20-18(24)6-5-7-19(20)25/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,26,27,28)
AuxInfo	1/1/N:19,18,21,20,1,2,3,23,22,14,15,16,17,11,4,5,12,7,8,6,9,13,10,31,32,29,24,25,27,26,28,30/E:(6,7)(10,11)(12,13)(18,19)(24,25)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s14;s15;;;;s20;s20;s21;s4d10;d9s10;s9s13s18;s14s15s19;s16s17s22;s10s23;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;s29;/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;;-10.4174,1.9931,0;-9.5522,3.4967,0;-9.5463,1.4917,0;-8.681,2.9953,0;-.8711,-1.5011,0;-11.2828,3.4918,0;-6.9403,.9929,0;-6.0736,.4941,0;-7.8071,1.4916,0;-5.2068,-.0047,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-10.4161,2.993,0;-8.6738,1.9904,0;-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;-10.9098,2.0801,0;-10.5882,1.5231,0;-9.2317,3.8804,0;-9.8748,3.8786,0;-9.8679,1.1089,0;-9.2258,1.1079,0;-8.1882,2.9111,0;-8.5116,3.4658,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-11.0334,3.9252,0;-11.5322,3.0584,0;-11.7162,3.7412,0;-6.6909,1.4262,0;-7.1897,.5595,0;-6.323,.0607,0;-5.8242,.9275,0;-7.5577,1.925,0;-8.0564,1.0583,0;-5.4562,-.438,0;-4.9575,.4287,0;-4.3394,-1.0034,0;
Duplicates	CHEMBL104244_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104244_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104244_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104244_p0.sdf