CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188240_p0 (2530202)

Formula C₂₅H₂₆F₃N₇O

MW 497.53

InChIKey IWCVLXXMGAUAIG-OKPOJWAQNA-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 3.37

logP 3.92618

PSA 90.2

MR 135.739

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.59803

PM7_Total_Energy_ev -6415.1832

PM7_Electronic_Energy_ev -52312.63982

PM7_Dipole_Debye 7.30282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.462

PM7_LUMO_Energy_ev -1.647

PM7_COSMO_Area_square_ang 506.52

PM7_COSMO_Volue_cubic_ang 573.59

PM7_Electron_Affinity_ev 1.647

PM7_Ionization_Energy_ev 8.462

PM7_Energy_Gap_ev 6.815

PM7_Global_Hardness_ev 3.4075

PM7_Global_Softness_ev 0.293470286133529

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -0.851875

PM7_Electrophilicity_ev 3.748785069699193

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

SMILES C(#N)c1ccc(cc1)N2CC(C2)CN3CCC(CC3)Nc4c5c(ccc(n5)OCC(F)(F)F)ncn4

Canonical_SMILES N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1nc(OCC(F)(F)F)cc2

InChI 1/C25H26F3N7O/c26-25(27,28)15-36-22-6-5-21-23(33-22)24(31-16-30-21)32-19-7-9-34(10-8-19)12-18-13-35(14-18)20-3-1-17(11-29)2-4-20/h1-6,16,18-19H,7-10,12-15H2,(H,30,31,32)/f/h32H

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

AuxInfo 1/1/N:2,3,5,6,4,7,15,16,17,18,1,23,19,20,24,8,9,21,22,12,10,14,11,13,25,34,35,36,26,27,28,32,29,31,30,33/E:(1,2)(3,4)(7,8)(9,10)(13,14)(26,27,28)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;d10;s5d6;s11;s7;;;s15;s16;;;s19s20;s15s16;s21;;s24;t1;d8s10;s8d13;s11d14;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:-10.6749,-10.1376,0;-9.6825,-8.7197,0;-8.9513,-10.2931,0;-.8723,.5045,0;-8.7709,-8.2961,0;-8.0397,-9.8695,0;;-3.4735,-.0022,0;-9.768,-9.7161,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-7.9449,-8.8688,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-6.0989,-8.7906,0;-6.6948,-7.5082,0;-5.7557,-7.8514,0;-4.1218,-3.3802,0;-5.155,-6.2077,0;1.7334,-1.0059,0;2.5994,-.506,0;-11.5817,-10.559,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-7.038,-8.4474,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;.8673,-1.5058,0;2.0995,.3601,0;3.0993,-1.3721,0;3.4655,-.0061,0;-10.0921,-8.433,0;-8.9962,-10.7911,0;-.8736,1.0045,0;-8.7282,-7.7979,0;-7.6313,-10.158,0;.4329,.2501,0;-3.9072,.2465,0;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;-5.6293,-8.9622,0;-6.2705,-9.2602,0;-7.1645,-7.3366,0;-6.5232,-7.0386,0;-5.286,-8.023,0;-4.2917,-2.91,0;-5.6246,-6.0361,0;-4.6854,-6.3793,0;1.9833,-1.4389,0;1.4834,-.5729,0;-2.173,-2.7558,0;

Duplicates CHEMBL5188240_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188240_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188240_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188240_p0.sdf

Formula	C₂₅H₂₆F₃N₇O
MW	497.53
InChIKey	IWCVLXXMGAUAIG-OKPOJWAQNA-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	3.37
logP	3.92618
PSA	90.2
MR	135.739
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.59803
PM7_Total_Energy_ev	-6415.1832
PM7_Electronic_Energy_ev	-52312.63982
PM7_Dipole_Debye	7.30282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.462
PM7_LUMO_Energy_ev	-1.647
PM7_COSMO_Area_square_ang	506.52
PM7_COSMO_Volue_cubic_ang	573.59
PM7_Electron_Affinity_ev	1.647
PM7_Ionization_Energy_ev	8.462
PM7_Energy_Gap_ev	6.815
PM7_Global_Hardness_ev	3.4075
PM7_Global_Softness_ev	0.293470286133529
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-0.851875
PM7_Electrophilicity_ev	3.748785069699193
OPENEYE_Name	4-[3-[[4-[[6-(2,2,2-trifluoroethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-piperidyl]methyl]azetidin-1-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)N2CC(C2)CN3CCC(CC3)Nc4c5c(ccc(n5)OCC(F)(F)F)ncn4
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1nc(OCC(F)(F)F)cc2
InChI	1/C25H26F3N7O/c26-25(27,28)15-36-22-6-5-21-23(33-22)24(31-16-30-21)32-19-7-9-34(10-8-19)12-18-13-35(14-18)20-3-1-17(11-29)2-4-20/h1-6,16,18-19H,7-10,12-15H2,(H,30,31,32)/f/h32H
InChI_3D	1S/C25H26F3N7O/c26-25(27,28)15-36-22-6-5-21-23(33-22)24(31-16-30-21)32-19-7-9-34(10-8-19)12-18-13-35(14-18)20-3-1-17(11-29)2-4-20/h1-6,16,18-19H,7-10,12-15H2,(H,30,31,32)
AuxInfo	1/1/N:2,3,5,6,4,7,15,16,17,18,1,23,19,20,24,8,9,21,22,12,10,14,11,13,25,34,35,36,26,27,28,32,29,31,30,33/E:(1,2)(3,4)(7,8)(9,10)(13,14)(26,27,28)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;d10;s5d6;s11;s7;;;s15;s16;;;s19s20;s15s16;s21;;s24;t1;d8s10;s8d13;s11d14;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:-10.6749,-10.1376,0;-9.6825,-8.7197,0;-8.9513,-10.2931,0;-.8723,.5045,0;-8.7709,-8.2961,0;-8.0397,-9.8695,0;;-3.4735,-.0022,0;-9.768,-9.7161,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-7.9449,-8.8688,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-6.0989,-8.7906,0;-6.6948,-7.5082,0;-5.7557,-7.8514,0;-4.1218,-3.3802,0;-5.155,-6.2077,0;1.7334,-1.0059,0;2.5994,-.506,0;-11.5817,-10.559,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-7.038,-8.4474,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;.8673,-1.5058,0;2.0995,.3601,0;3.0993,-1.3721,0;3.4655,-.0061,0;-10.0921,-8.433,0;-8.9962,-10.7911,0;-.8736,1.0045,0;-8.7282,-7.7979,0;-7.6313,-10.158,0;.4329,.2501,0;-3.9072,.2465,0;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;-5.6293,-8.9622,0;-6.2705,-9.2602,0;-7.1645,-7.3366,0;-6.5232,-7.0386,0;-5.286,-8.023,0;-4.2917,-2.91,0;-5.6246,-6.0361,0;-4.6854,-6.3793,0;1.9833,-1.4389,0;1.4834,-.5729,0;-2.173,-2.7558,0;
Duplicates	CHEMBL5188240_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188240_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188240_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188240_p0.sdf