CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110905_p0 (11805)

Formula C₂₅H₂₅Cl₂N₅O₂

MW 498.41

InChIKey KSCDJRWPBJOREH-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.4494

PSA 72.28

MR 138.676

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.58774

PM7_Total_Energy_ev -5462.55869

PM7_Electronic_Energy_ev -46542.27269

PM7_Dipole_Debye 1.32513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 494.97

PM7_COSMO_Volue_cubic_ang 570.09

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 3.153362310866575

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

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

Canonical_SMILES CN(CCCOc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)C

InChI 1/C25H25Cl2N5O2/c1-31(2)12-5-13-34-18-10-8-17(9-11-18)29-25-28-15-16-14-19(24(33)32(3)23(16)30-25)22-20(26)6-4-7-21(22)27/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,28,29,30)/f/h29H

InChI_3D 1S/C25H25Cl2N5O2/c1-31(2)12-5-13-34-18-10-8-17(9-11-18)29-25-28-15-16-14-19(24(33)32(3)23(16)30-25)22-20(26)6-4-7-21(22)27/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,28,29,30)

AuxInfo 1/1/N:21,22,20,1,23,6,7,2,3,4,5,24,25,17,8,9,11,12,18,13,14,10,15,19,16,33,34,26,29,27,30,28,31,32/E:(1,2)(6,7)(8,9)(10,11)(20,21)(26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;;s2d3;s4d5;s6d10;d7s10;s9;;s9;s10d17;s18;;;;;s23;s23;s8d16;d15s16;s15s19s20;s11s16;s21s22s24;d19;s12s25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:2.5963,2.5167,0;-5.2044,-2.7522,0;-3.4694,-2.7497,0;-5.203,-3.7574,0;-3.468,-3.7549,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-4.3376,-2.2534,0;-4.3348,-4.2638,0;.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;-8.6613,-6.77,0;-7.7932,-8.2687,0;-6.064,-6.2663,0;-6.9293,-6.7675,0;-5.1987,-5.7651,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-7.7946,-7.2687,0;.866,-.5001,0;-4.3334,-5.2638,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-5.6374,-2.5021,0;-3.0371,-2.4985,0;-5.6364,-4.0067,0;-3.0339,-4.003,0;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;-8.412,-6.3366,0;-8.9107,-7.2033,0;-9.0947,-6.5206,0;-8.2932,-8.2695,0;-7.2932,-8.268,0;-7.7925,-8.7687,0;-5.8134,-6.6989,0;-6.3146,-5.8336,0;-7.1799,-6.3349,0;-6.6787,-7.2002,0;-4.9481,-6.1977,0;-5.4493,-5.3324,0;-4.7735,-.254,0;

Duplicates CHEMBL110905_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110905_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110905_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110905_p0.sdf

Formula	C₂₅H₂₅Cl₂N₅O₂
MW	498.41
InChIKey	KSCDJRWPBJOREH-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.4494
PSA	72.28
MR	138.676
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.58774
PM7_Total_Energy_ev	-5462.55869
PM7_Electronic_Energy_ev	-46542.27269
PM7_Dipole_Debye	1.32513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	494.97
PM7_COSMO_Volue_cubic_ang	570.09
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	3.153362310866575
OPENEYE_Name	6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)OCCCN(C)C)Cl
Canonical_SMILES	CN(CCCOc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)C
InChI	1/C25H25Cl2N5O2/c1-31(2)12-5-13-34-18-10-8-17(9-11-18)29-25-28-15-16-14-19(24(33)32(3)23(16)30-25)22-20(26)6-4-7-21(22)27/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,28,29,30)/f/h29H
InChI_3D	1S/C25H25Cl2N5O2/c1-31(2)12-5-13-34-18-10-8-17(9-11-18)29-25-28-15-16-14-19(24(33)32(3)23(16)30-25)22-20(26)6-4-7-21(22)27/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,28,29,30)
AuxInfo	1/1/N:21,22,20,1,23,6,7,2,3,4,5,24,25,17,8,9,11,12,18,13,14,10,15,19,16,33,34,26,29,27,30,28,31,32/E:(1,2)(6,7)(8,9)(10,11)(20,21)(26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;;s2d3;s4d5;s6d10;d7s10;s9;;s9;s10d17;s18;;;;;s23;s23;s8d16;d15s16;s15s19s20;s11s16;s21s22s24;d19;s12s25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:2.5963,2.5167,0;-5.2044,-2.7522,0;-3.4694,-2.7497,0;-5.203,-3.7574,0;-3.468,-3.7549,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-4.3376,-2.2534,0;-4.3348,-4.2638,0;.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;-8.6613,-6.77,0;-7.7932,-8.2687,0;-6.064,-6.2663,0;-6.9293,-6.7675,0;-5.1987,-5.7651,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-7.7946,-7.2687,0;.866,-.5001,0;-4.3334,-5.2638,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-5.6374,-2.5021,0;-3.0371,-2.4985,0;-5.6364,-4.0067,0;-3.0339,-4.003,0;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;-8.412,-6.3366,0;-8.9107,-7.2033,0;-9.0947,-6.5206,0;-8.2932,-8.2695,0;-7.2932,-8.268,0;-7.7925,-8.7687,0;-5.8134,-6.6989,0;-6.3146,-5.8336,0;-7.1799,-6.3349,0;-6.6787,-7.2002,0;-4.9481,-6.1977,0;-5.4493,-5.3324,0;-4.7735,-.254,0;
Duplicates	CHEMBL110905_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110905_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110905_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110905_p0.sdf