CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190068_p0 (2532242)

Formula C₂₅H₂₆F₃N₇O

MW 497.53

InChIKey YPXKTWOWTNYSBN-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.92618

PSA 90.2

MR 135.739

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.27258

PM7_Total_Energy_ev -6415.11012

PM7_Electronic_Energy_ev -51347.77162

PM7_Dipole_Debye 6.84146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -1.77

PM7_COSMO_Area_square_ang 506.87

PM7_COSMO_Volue_cubic_ang 572.33

PM7_Electron_Affinity_ev 1.77

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 6.688

PM7_Global_Hardness_ev 3.344

PM7_Global_Softness_ev 0.29904306220095694

PM7_Chemical_Potential_ev -5.114

PM7_Electronigativity_ev 5.114

PM7_Back_Donation_Energy_ev -0.836

PM7_Electrophilicity_ev 3.910436004784689

OPENEYE_Name 4-[3-[[4-[[6-(2,2,2-trifluoroethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-1-piperidyl]methyl]azetidin-1-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)N2CC(C2)CN3CCC(CC3)Nc4c5cc(ncc5ncn4)OCC(F)(F)F

Canonical_SMILES N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1cc(OCC(F)(F)F)nc2

InChI 1/C25H26F3N7O/c26-25(27,28)15-36-23-9-21-22(11-30-23)31-16-32-24(21)33-19-5-7-34(8-6-19)12-18-13-35(14-18)20-3-1-17(10-29)2-4-20/h1-4,9,11,16,18-19H,5-8,12-15H2,(H,31,32,33)/f/h33H

InChI_3D 1S/C25H26F3N7O/c26-25(27,28)15-36-23-9-21-22(11-30-23)31-16-32-24(21)33-19-5-7-34(8-6-19)12-18-13-35(14-18)20-3-1-17(10-29)2-4-20/h1-4,9,11,16,18-19H,5-8,12-15H2,(H,31,32,33)

AuxInfo 1/1/N:2,3,4,5,15,16,17,18,6,1,7,23,19,20,24,8,9,21,22,12,10,11,14,13,25,34,35,36,26,27,28,29,32,31,30,33/E:(1,2)(3,4)(5,6)(7,8)(13,14)(26,27,28)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s10;s6;;;s15;s16;;;s19s20;s15s16;s21;;s24;t1;s7d14;d8s11;s8d13;s12s19s20;s17s18s23;s13s22;s14s24;s25;s25;s25;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s32;/rC:-10.6734,10.1458,0;-9.6815,8.7276,0;-8.9497,10.3008,0;-8.77,8.3037,0;-8.0383,9.8768,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-9.7667,9.724,0;-1.739,1.0035,0;-1.7377,-.0022,0;-7.9438,8.8762,0;-2.6069,1.5113,0;-.0013,1.0057,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;-6.0978,8.7973,0;-6.6942,7.5151,0;-5.7549,7.858,0;-4.1224,3.3863,0;-5.1548,6.2142,0;.8643,2.5059,0;.8641,3.5059,0;-11.5801,10.5675,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-7.0371,8.4544,0;-4.8119,5.2748,0;-2.6069,2.5113,0;.8646,1.5059,0;-.1359,3.5057,0;1.8641,3.5062,0;.8638,4.5059,0;-10.0912,8.441,0;-8.9945,10.7988,0;-8.7274,7.8055,0;-7.6299,10.1652,0;-.8749,2.0102,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-5.1065,3.0561,0;-5.6002,3.4684,0;-3.0451,4.4011,0;-3.1571,3.7678,0;-5.8849,4.2491,0;-5.7759,4.8818,0;-3.8214,5.5954,0;-3.3304,5.1817,0;-5.6281,8.9688,0;-6.2693,9.267,0;-7.1639,7.3437,0;-6.5227,7.0455,0;-5.2852,8.0295,0;-4.2925,2.9161,0;-5.6245,6.0427,0;-4.6851,6.3856,0;1.3643,2.5061,0;.3643,2.5058,0;-2.1739,2.7613,0;

Duplicates CHEMBL5190068_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190068_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190068_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190068_p0.sdf

Formula	C₂₅H₂₆F₃N₇O
MW	497.53
InChIKey	YPXKTWOWTNYSBN-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.92618
PSA	90.2
MR	135.739
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.27258
PM7_Total_Energy_ev	-6415.11012
PM7_Electronic_Energy_ev	-51347.77162
PM7_Dipole_Debye	6.84146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-1.77
PM7_COSMO_Area_square_ang	506.87
PM7_COSMO_Volue_cubic_ang	572.33
PM7_Electron_Affinity_ev	1.77
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	6.688
PM7_Global_Hardness_ev	3.344
PM7_Global_Softness_ev	0.29904306220095694
PM7_Chemical_Potential_ev	-5.114
PM7_Electronigativity_ev	5.114
PM7_Back_Donation_Energy_ev	-0.836
PM7_Electrophilicity_ev	3.910436004784689
OPENEYE_Name	4-[3-[[4-[[6-(2,2,2-trifluoroethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-1-piperidyl]methyl]azetidin-1-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)N2CC(C2)CN3CCC(CC3)Nc4c5cc(ncc5ncn4)OCC(F)(F)F
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1cc(OCC(F)(F)F)nc2
InChI	1/C25H26F3N7O/c26-25(27,28)15-36-23-9-21-22(11-30-23)31-16-32-24(21)33-19-5-7-34(8-6-19)12-18-13-35(14-18)20-3-1-17(10-29)2-4-20/h1-4,9,11,16,18-19H,5-8,12-15H2,(H,31,32,33)/f/h33H
InChI_3D	1S/C25H26F3N7O/c26-25(27,28)15-36-23-9-21-22(11-30-23)31-16-32-24(21)33-19-5-7-34(8-6-19)12-18-13-35(14-18)20-3-1-17(10-29)2-4-20/h1-4,9,11,16,18-19H,5-8,12-15H2,(H,31,32,33)
AuxInfo	1/1/N:2,3,4,5,15,16,17,18,6,1,7,23,19,20,24,8,9,21,22,12,10,11,14,13,25,34,35,36,26,27,28,29,32,31,30,33/E:(1,2)(3,4)(5,6)(7,8)(13,14)(26,27,28)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s10;s6;;;s15;s16;;;s19s20;s15s16;s21;;s24;t1;s7d14;d8s11;s8d13;s12s19s20;s17s18s23;s13s22;s14s24;s25;s25;s25;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s32;/rC:-10.6734,10.1458,0;-9.6815,8.7276,0;-8.9497,10.3008,0;-8.77,8.3037,0;-8.0383,9.8768,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-9.7667,9.724,0;-1.739,1.0035,0;-1.7377,-.0022,0;-7.9438,8.8762,0;-2.6069,1.5113,0;-.0013,1.0057,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;-6.0978,8.7973,0;-6.6942,7.5151,0;-5.7549,7.858,0;-4.1224,3.3863,0;-5.1548,6.2142,0;.8643,2.5059,0;.8641,3.5059,0;-11.5801,10.5675,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-7.0371,8.4544,0;-4.8119,5.2748,0;-2.6069,2.5113,0;.8646,1.5059,0;-.1359,3.5057,0;1.8641,3.5062,0;.8638,4.5059,0;-10.0912,8.441,0;-8.9945,10.7988,0;-8.7274,7.8055,0;-7.6299,10.1652,0;-.8749,2.0102,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-5.1065,3.0561,0;-5.6002,3.4684,0;-3.0451,4.4011,0;-3.1571,3.7678,0;-5.8849,4.2491,0;-5.7759,4.8818,0;-3.8214,5.5954,0;-3.3304,5.1817,0;-5.6281,8.9688,0;-6.2693,9.267,0;-7.1639,7.3437,0;-6.5227,7.0455,0;-5.2852,8.0295,0;-4.2925,2.9161,0;-5.6245,6.0427,0;-4.6851,6.3856,0;1.3643,2.5061,0;.3643,2.5058,0;-2.1739,2.7613,0;
Duplicates	CHEMBL5190068_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190068_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190068_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190068_p0.sdf