CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188472_p0 (2530460)

Formula C₂₅H₃₃ClN₆O₂

MW 485.03

InChIKey FOPGPDSJULLECN-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

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 2.73

logP 3.9264

PSA 90.46

MR 144.539

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.54067

PM7_Total_Energy_ev -5491.5345

PM7_Electronic_Energy_ev -53068.1142

PM7_Dipole_Debye 3.59424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 479.55

PM7_COSMO_Volue_cubic_ang 591.04

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 2.9774933760939937

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

SMILES c1cc(ccc1C(C(=O)N2CCN(C(C2)C)c3c4c(ncn3)NC(=O)CC4C)CNC(C)C)Cl

Canonical_SMILES CC(NC[C@@H](C(=O)N1CCN([C@@H](C1)C)c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(cc1)Cl)C

InChI 1/C25H33ClN6O2/c1-15(2)27-12-20(18-5-7-19(26)8-6-18)25(34)31-9-10-32(17(4)13-31)24-22-16(3)11-21(33)30-23(22)28-14-29-24/h5-8,14-17,20,27H,9-13H2,1-4H3,(H,28,29,30,33)/f/h30H

InChI_3D 1S/C25H33ClN6O2/c1-15(2)27-12-20(18-5-7-19(26)8-6-18)25(34)31-9-10-32(17(4)13-31)24-22-16(3)11-21(33)30-23(22)28-14-29-24/h5-8,14-17,20,27H,9-13H2,1-4H3,(H,28,29,30,33)/t16-,17-,20-/m1/s1

AuxInfo 1/1/N:21,22,19,20,1,2,3,4,15,14,13,23,16,5,25,17,18,7,8,24,11,6,9,10,12,34,31,26,27,28,30,29,32,33/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;s14;;s6s13;s16;s17;s18;;;;s7s12s23;s21s22;d5s9;s5d10;s9s11;s10s14s18;s12s15s16;s23s25;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s31;/rC:-2.1133,9.1516,0;-3.6159,8.2841,0;-2.6159,10.0222,0;-4.1185,9.1547,0;-3.4748,-.0022,0;-1.739,1.0035,0;-2.6159,8.287,0;-3.6211,10.0281,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.6069,6.2715,0;-.0013,1.0057,0;-1.7395,3.7688,0;-1.7395,4.7739,0;-3.4743,4.7739,0;-.8736,1.5102,0;-3.4743,3.7688,0;.2492,2.8525,0;-4.0792,2.1267,0;1.3572,8.1375,0;.3572,6.4055,0;-.8748,7.2715,0;-1.7409,6.7715,0;.8572,7.2715,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2715,0;-.0088,7.7715,0;.866,-.5001,0;-3.4729,6.7715,0;-4.1211,10.8941,0;-1.6133,9.1509,0;-3.8653,7.8508,0;-2.3647,10.4544,0;-4.6185,9.1532,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-1.2473,3.8566,0;-1.5667,3.2996,0;-1.5694,5.2441,0;-1.247,4.6875,0;-3.9668,4.6875,0;-3.6444,5.2441,0;-1.1965,1.892,0;-3.9665,3.8566,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-3.61,1.9538,0;-4.5483,2.2995,0;-4.252,1.6575,0;1.7902,7.8875,0;.9242,8.3875,0;1.6072,8.5705,0;.7902,6.1555,0;.1072,5.9725,0;-.0758,6.6555,0;-.6248,6.8385,0;-1.1248,7.7045,0;-1.4909,6.3385,0;1.2902,7.0215,0;-.8711,-1.0011,0;-.0088,8.2715,0;

Duplicates CHEMBL5188472_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188472_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188472_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188472_p0.sdf

Formula	C₂₅H₃₃ClN₆O₂
MW	485.03
InChIKey	FOPGPDSJULLECN-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
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	2.73
logP	3.9264
PSA	90.46
MR	144.539
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.54067
PM7_Total_Energy_ev	-5491.5345
PM7_Electronic_Energy_ev	-53068.1142
PM7_Dipole_Debye	3.59424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	479.55
PM7_COSMO_Volue_cubic_ang	591.04
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	2.9774933760939937
OPENEYE_Name	(5~{R})-4-[(1~{S},2~{R})-4-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]-2-methyl-piperazin-1-yl]-5-methyl-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(ccc1C(C(=O)N2CCN(C(C2)C)c3c4c(ncn3)NC(=O)CC4C)CNC(C)C)Cl
Canonical_SMILES	CC(NC[C@@H](C(=O)N1CCN([C@@H](C1)C)c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(cc1)Cl)C
InChI	1/C25H33ClN6O2/c1-15(2)27-12-20(18-5-7-19(26)8-6-18)25(34)31-9-10-32(17(4)13-31)24-22-16(3)11-21(33)30-23(22)28-14-29-24/h5-8,14-17,20,27H,9-13H2,1-4H3,(H,28,29,30,33)/f/h30H
InChI_3D	1S/C25H33ClN6O2/c1-15(2)27-12-20(18-5-7-19(26)8-6-18)25(34)31-9-10-32(17(4)13-31)24-22-16(3)11-21(33)30-23(22)28-14-29-24/h5-8,14-17,20,27H,9-13H2,1-4H3,(H,28,29,30,33)/t16-,17-,20-/m1/s1
AuxInfo	1/1/N:21,22,19,20,1,2,3,4,15,14,13,23,16,5,25,17,18,7,8,24,11,6,9,10,12,34,31,26,27,28,30,29,32,33/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;s14;;s6s13;s16;s17;s18;;;;s7s12s23;s21s22;d5s9;s5d10;s9s11;s10s14s18;s12s15s16;s23s25;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s31;/rC:-2.1133,9.1516,0;-3.6159,8.2841,0;-2.6159,10.0222,0;-4.1185,9.1547,0;-3.4748,-.0022,0;-1.739,1.0035,0;-2.6159,8.287,0;-3.6211,10.0281,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.6069,6.2715,0;-.0013,1.0057,0;-1.7395,3.7688,0;-1.7395,4.7739,0;-3.4743,4.7739,0;-.8736,1.5102,0;-3.4743,3.7688,0;.2492,2.8525,0;-4.0792,2.1267,0;1.3572,8.1375,0;.3572,6.4055,0;-.8748,7.2715,0;-1.7409,6.7715,0;.8572,7.2715,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2715,0;-.0088,7.7715,0;.866,-.5001,0;-3.4729,6.7715,0;-4.1211,10.8941,0;-1.6133,9.1509,0;-3.8653,7.8508,0;-2.3647,10.4544,0;-4.6185,9.1532,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-1.2473,3.8566,0;-1.5667,3.2996,0;-1.5694,5.2441,0;-1.247,4.6875,0;-3.9668,4.6875,0;-3.6444,5.2441,0;-1.1965,1.892,0;-3.9665,3.8566,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-3.61,1.9538,0;-4.5483,2.2995,0;-4.252,1.6575,0;1.7902,7.8875,0;.9242,8.3875,0;1.6072,8.5705,0;.7902,6.1555,0;.1072,5.9725,0;-.0758,6.6555,0;-.6248,6.8385,0;-1.1248,7.7045,0;-1.4909,6.3385,0;1.2902,7.0215,0;-.8711,-1.0011,0;-.0088,8.2715,0;
Duplicates	CHEMBL5188472_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188472_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188472_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188472_p0.sdf