CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187546_m2_s0_p0 (2529469)

Formula C₂₄H₃₁ClN₆O₂

MW 471

InChIKey KJYUOIUFXMFLLE-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.2229

PSA 90.46

MR 139.732

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.497

PM7_Total_Energy_ev -5341.38279

PM7_Electronic_Energy_ev -49079.40768

PM7_Dipole_Debye 6.10714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 476.38

PM7_COSMO_Volue_cubic_ang 563.04

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -5.0505

PM7_Electronigativity_ev 5.0505

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 3.0304800106926457

OPENEYE_Name (6~{R})-4-[4-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]piperazin-1-yl]-6-methyl-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)NC(=O)C(C4)C)CNC(C)C)Cl

Canonical_SMILES CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1C[C@@H](C)C(=O)N2)c1ccc(cc1)Cl)C

InChI 1/C24H31ClN6O2/c1-15(2)26-13-20(17-4-6-18(25)7-5-17)24(33)31-10-8-30(9-11-31)22-19-12-16(3)23(32)29-21(19)27-14-28-22/h4-7,14-16,20,26H,8-13H2,1-3H3,(H,27,28,29,32)/f/h29H

InChI_3D 1S/C24H31ClN6O2/c1-15(2)26-13-20(17-4-6-18(25)7-5-17)24(33)31-10-8-30(9-11-31)22-19-12-16(3)23(32)29-21(19)27-14-28-22/h4-7,14-16,20,26H,8-13H2,1-3H3,(H,27,28,29,32)/t16-,20-/m1/s1

AuxInfo 1/1/N:20,21,19,1,2,3,4,14,15,16,17,13,22,5,24,18,7,8,6,23,9,10,11,12,33,30,25,26,27,28,29,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s6;;;s14;s15;s11s13;s18;;;;s7s12s22;s20s21;d5s9;s5d10;s9s11;s10s14s15;s12s16s17;s22s24;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s27;s30;/rC:-3.1005,9.1516,0;-1.5979,8.2841,0;-2.5979,10.0222,0;-1.0953,9.1547,0;-3.4748,-.0022,0;-1.739,1.0035,0;-2.5979,8.287,0;-1.5927,10.0281,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.6069,6.2715,0;-.8736,1.5102,0;-1.7395,3.7589,0;-3.4743,3.7589,0;-1.7395,4.764,0;-3.4743,4.764,0;-.0013,1.0057,0;1.7223,.7029,0;-6.571,8.1375,0;-5.571,6.4055,0;-4.339,7.2715,0;-3.4729,6.7715,0;-6.071,7.2715,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2715,0;-5.205,7.7715,0;.866,-.5001,0;-1.7409,6.7715,0;-1.0927,10.8941,0;-3.6005,9.1509,0;-1.3485,7.8508,0;-2.8491,10.4544,0;-.5953,9.1532,0;-3.9075,-.2528,0;-1.1965,1.892,0;-.5528,1.8937,0;-1.5694,3.2887,0;-1.247,3.8453,0;-3.9668,3.8453,0;-3.6444,3.2887,0;-1.2473,4.6762,0;-1.5667,5.2332,0;-3.6471,5.2332,0;-3.9665,4.6762,0;.1697,1.4755,0;1.8088,1.1953,0;1.6358,.2104,0;2.2148,.6163,0;-7.004,7.8875,0;-6.138,8.3875,0;-6.821,8.5705,0;-5.138,6.6555,0;-6.004,6.1555,0;-5.321,5.9725,0;-4.589,6.8385,0;-4.089,7.7045,0;-3.7229,6.3385,0;-6.504,7.0215,0;-.8711,-1.0011,0;-5.205,8.2715,0;

Duplicates CHEMBL5187546_m2_s0_p0;CHEMBL5194492_p0;CHEMBL5198109_p0;CHEMBL5221830_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187546_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187546_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187546_m2_s0_p0.sdf

Formula	C₂₄H₃₁ClN₆O₂
MW	471
InChIKey	KJYUOIUFXMFLLE-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.2229
PSA	90.46
MR	139.732
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.497
PM7_Total_Energy_ev	-5341.38279
PM7_Electronic_Energy_ev	-49079.40768
PM7_Dipole_Debye	6.10714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	476.38
PM7_COSMO_Volue_cubic_ang	563.04
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-5.0505
PM7_Electronigativity_ev	5.0505
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	3.0304800106926457
OPENEYE_Name	(6~{R})-4-[4-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]piperazin-1-yl]-6-methyl-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)NC(=O)C(C4)C)CNC(C)C)Cl
Canonical_SMILES	CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1C[C@@H](C)C(=O)N2)c1ccc(cc1)Cl)C
InChI	1/C24H31ClN6O2/c1-15(2)26-13-20(17-4-6-18(25)7-5-17)24(33)31-10-8-30(9-11-31)22-19-12-16(3)23(32)29-21(19)27-14-28-22/h4-7,14-16,20,26H,8-13H2,1-3H3,(H,27,28,29,32)/f/h29H
InChI_3D	1S/C24H31ClN6O2/c1-15(2)26-13-20(17-4-6-18(25)7-5-17)24(33)31-10-8-30(9-11-31)22-19-12-16(3)23(32)29-21(19)27-14-28-22/h4-7,14-16,20,26H,8-13H2,1-3H3,(H,27,28,29,32)/t16-,20-/m1/s1
AuxInfo	1/1/N:20,21,19,1,2,3,4,14,15,16,17,13,22,5,24,18,7,8,6,23,9,10,11,12,33,30,25,26,27,28,29,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s6;;;s14;s15;s11s13;s18;;;;s7s12s22;s20s21;d5s9;s5d10;s9s11;s10s14s15;s12s16s17;s22s24;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s27;s30;/rC:-3.1005,9.1516,0;-1.5979,8.2841,0;-2.5979,10.0222,0;-1.0953,9.1547,0;-3.4748,-.0022,0;-1.739,1.0035,0;-2.5979,8.287,0;-1.5927,10.0281,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.6069,6.2715,0;-.8736,1.5102,0;-1.7395,3.7589,0;-3.4743,3.7589,0;-1.7395,4.764,0;-3.4743,4.764,0;-.0013,1.0057,0;1.7223,.7029,0;-6.571,8.1375,0;-5.571,6.4055,0;-4.339,7.2715,0;-3.4729,6.7715,0;-6.071,7.2715,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2715,0;-5.205,7.7715,0;.866,-.5001,0;-1.7409,6.7715,0;-1.0927,10.8941,0;-3.6005,9.1509,0;-1.3485,7.8508,0;-2.8491,10.4544,0;-.5953,9.1532,0;-3.9075,-.2528,0;-1.1965,1.892,0;-.5528,1.8937,0;-1.5694,3.2887,0;-1.247,3.8453,0;-3.9668,3.8453,0;-3.6444,3.2887,0;-1.2473,4.6762,0;-1.5667,5.2332,0;-3.6471,5.2332,0;-3.9665,4.6762,0;.1697,1.4755,0;1.8088,1.1953,0;1.6358,.2104,0;2.2148,.6163,0;-7.004,7.8875,0;-6.138,8.3875,0;-6.821,8.5705,0;-5.138,6.6555,0;-6.004,6.1555,0;-5.321,5.9725,0;-4.589,6.8385,0;-4.089,7.7045,0;-3.7229,6.3385,0;-6.504,7.0215,0;-.8711,-1.0011,0;-5.205,8.2715,0;
Duplicates	CHEMBL5187546_m2_s0_p0;CHEMBL5194492_p0;CHEMBL5198109_p0;CHEMBL5221830_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187546_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187546_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187546_m2_s0_p0.sdf