CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189610_p0 (2531702)

Formula C₂₄H₂₈ClF₃N₆O₂

MW 524.98

InChIKey YXJORAFRRFTOMV-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

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 1

XLogP3 0

XLogP 2.53

logP 4.0803

PSA 90.46

MR 139.923

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.4279

PM7_Total_Energy_ev -6698.31892

PM7_Electronic_Energy_ev -59736.4708

PM7_Dipole_Debye 2.98246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 486.17

PM7_COSMO_Volue_cubic_ang 593.43

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -5.271

PM7_Electronigativity_ev 5.271

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 3.4877530755711774

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

SMILES c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)NC(=O)CC4C(F)(F)F)CNC(C)C)Cl

Canonical_SMILES CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1[C@@H](CC(=O)N2)C(F)(F)F)c1ccc(cc1)Cl)C

InChI 1/C24H28ClF3N6O2/c1-14(2)29-12-17(15-3-5-16(25)6-4-15)23(36)34-9-7-33(8-10-34)22-20-18(24(26,27)28)11-19(35)32-21(20)30-13-31-22/h3-6,13-14,17-18,29H,7-12H2,1-2H3,(H,30,31,32,35)/f/h32H

InChI_3D 1S/C24H28ClF3N6O2/c1-14(2)29-12-17(15-3-5-16(25)6-4-15)23(36)34-9-7-33(8-10-34)22-20-18(24(26,27)28)11-19(35)32-21(20)30-13-31-22/h3-6,13-14,17-18,29H,7-12H2,1-2H3,(H,30,31,32,35)/t17-,18-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,14,15,16,17,13,21,5,23,7,8,22,18,11,6,9,10,12,24,36,33,34,35,30,25,26,27,28,29,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(26,27,28)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s14;s15;s6s13;;;;s7s12s21;s19s20;s18;d5s9;s5d10;s9s11;s10s14s15;s12s16s17;s21s23;d11;d12;s24;s24;s24;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;s22;s23;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;-.0013,1.0057,0;-1.7395,3.7589,0;-3.4743,3.7589,0;-1.7395,4.764,0;-3.4743,4.764,0;-.8736,1.5102,0;-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;.2492,2.8525,0;-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;-.5178,3.4941,0;1.0163,2.2109,0;.8908,3.6195,0;-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;.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;-1.1965,1.892,0;-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 CHEMBL5189610_p0;CHEMBL5200967_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189610_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189610_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189610_p0.sdf

Formula	C₂₄H₂₈ClF₃N₆O₂
MW	524.98
InChIKey	YXJORAFRRFTOMV-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
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	1
XLogP3	0
XLogP	2.53
logP	4.0803
PSA	90.46
MR	139.923
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.4279
PM7_Total_Energy_ev	-6698.31892
PM7_Electronic_Energy_ev	-59736.4708
PM7_Dipole_Debye	2.98246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	486.17
PM7_COSMO_Volue_cubic_ang	593.43
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-5.271
PM7_Electronigativity_ev	5.271
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	3.4877530755711774
OPENEYE_Name	(5~{R})-4-[4-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)NC(=O)CC4C(F)(F)F)CNC(C)C)Cl
Canonical_SMILES	CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1[C@@H](CC(=O)N2)C(F)(F)F)c1ccc(cc1)Cl)C
InChI	1/C24H28ClF3N6O2/c1-14(2)29-12-17(15-3-5-16(25)6-4-15)23(36)34-9-7-33(8-10-34)22-20-18(24(26,27)28)11-19(35)32-21(20)30-13-31-22/h3-6,13-14,17-18,29H,7-12H2,1-2H3,(H,30,31,32,35)/f/h32H
InChI_3D	1S/C24H28ClF3N6O2/c1-14(2)29-12-17(15-3-5-16(25)6-4-15)23(36)34-9-7-33(8-10-34)22-20-18(24(26,27)28)11-19(35)32-21(20)30-13-31-22/h3-6,13-14,17-18,29H,7-12H2,1-2H3,(H,30,31,32,35)/t17-,18-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,14,15,16,17,13,21,5,23,7,8,22,18,11,6,9,10,12,24,36,33,34,35,30,25,26,27,28,29,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(26,27,28)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s14;s15;s6s13;;;;s7s12s21;s19s20;s18;d5s9;s5d10;s9s11;s10s14s15;s12s16s17;s21s23;d11;d12;s24;s24;s24;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;s22;s23;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;-.0013,1.0057,0;-1.7395,3.7589,0;-3.4743,3.7589,0;-1.7395,4.764,0;-3.4743,4.764,0;-.8736,1.5102,0;-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;.2492,2.8525,0;-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;-.5178,3.4941,0;1.0163,2.2109,0;.8908,3.6195,0;-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;.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;-1.1965,1.892,0;-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	CHEMBL5189610_p0;CHEMBL5200967_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189610_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189610_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189610_p0.sdf