CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185923_p0 (2527743)

Formula C₂₃H₂₉ClN₆O₂

MW 456.97

InChIKey IDPUNYDJJOWODU-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 1.77

logP 2.9769

PSA 90.46

MR 134.925

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.15965

PM7_Total_Energy_ev -5191.38307

PM7_Electronic_Energy_ev -46625.53423

PM7_Dipole_Debye 5.42021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 461.57

PM7_COSMO_Volue_cubic_ang 545.06

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 3.095519317910804

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

SMILES c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)NC(=O)CC4)CNC(C)C)Cl

Canonical_SMILES CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1CCC(=O)N2)c1ccc(cc1)Cl)C

InChI 1/C23H29ClN6O2/c1-15(2)25-13-19(16-3-5-17(24)6-4-16)23(32)30-11-9-29(10-12-30)22-18-7-8-20(31)28-21(18)26-14-27-22/h3-6,14-15,19,25H,7-13H2,1-2H3,(H,26,27,28,31)/f/h28H

InChI_3D 1S/C23H29ClN6O2/c1-15(2)25-13-19(16-3-5-17(24)6-4-16)23(32)30-11-9-29(10-12-30)22-18-7-8-20(31)28-21(18)26-14-27-22/h3-6,14-15,19,25H,7-13H2,1-2H3,(H,26,27,28,31)/t19-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,13,14,15,16,17,18,21,5,23,7,8,6,22,11,9,10,12,32,29,24,25,26,27,28,30,31/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s6;s11s13;;;s15;s16;;;;s7s12s21;s19s20;d5s9;s5d10;s9s11;s10s15s16;s12s17s18;s21s23;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s26;s29;/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;-.0013,1.0057,0;-1.7395,3.7589,0;-3.4743,3.7589,0;-1.7395,4.764,0;-3.4743,4.764,0;-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;.1697,1.4755,0;.4912,.9192,0;-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;-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 CHEMBL5185923_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185923_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185923_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185923_p0.sdf

Formula	C₂₃H₂₉ClN₆O₂
MW	456.97
InChIKey	IDPUNYDJJOWODU-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	1.77
logP	2.9769
PSA	90.46
MR	134.925
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.15965
PM7_Total_Energy_ev	-5191.38307
PM7_Electronic_Energy_ev	-46625.53423
PM7_Dipole_Debye	5.42021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	461.57
PM7_COSMO_Volue_cubic_ang	545.06
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	3.095519317910804
OPENEYE_Name	4-[4-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]piperazin-1-yl]-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)NC(=O)CC4)CNC(C)C)Cl
Canonical_SMILES	CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1CCC(=O)N2)c1ccc(cc1)Cl)C
InChI	1/C23H29ClN6O2/c1-15(2)25-13-19(16-3-5-17(24)6-4-16)23(32)30-11-9-29(10-12-30)22-18-7-8-20(31)28-21(18)26-14-27-22/h3-6,14-15,19,25H,7-13H2,1-2H3,(H,26,27,28,31)/f/h28H
InChI_3D	1S/C23H29ClN6O2/c1-15(2)25-13-19(16-3-5-17(24)6-4-16)23(32)30-11-9-29(10-12-30)22-18-7-8-20(31)28-21(18)26-14-27-22/h3-6,14-15,19,25H,7-13H2,1-2H3,(H,26,27,28,31)/t19-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,13,14,15,16,17,18,21,5,23,7,8,6,22,11,9,10,12,32,29,24,25,26,27,28,30,31/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s6;s11s13;;;s15;s16;;;;s7s12s21;s19s20;d5s9;s5d10;s9s11;s10s15s16;s12s17s18;s21s23;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s26;s29;/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;-.0013,1.0057,0;-1.7395,3.7589,0;-3.4743,3.7589,0;-1.7395,4.764,0;-3.4743,4.764,0;-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;.1697,1.4755,0;.4912,.9192,0;-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;-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	CHEMBL5185923_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185923_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185923_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185923_p0.sdf