CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190068_p7 (2532243)

Formula C₂₅H₂₇F₃N₇O

MW 498.53

InChIKey YPXKTWOWTNYSBN-BYLCCARFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.14038

PSA 91.4

MR 136.701

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.52546

PM7_Total_Energy_ev -6421.96541

PM7_Electronic_Energy_ev -52024.51044

PM7_Dipole_Debye 12.36488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.087

PM7_LUMO_Energy_ev -4.056

PM7_COSMO_Area_square_ang 508.31

PM7_COSMO_Volue_cubic_ang 577.7

PM7_Electron_Affinity_ev 4.056

PM7_Ionization_Energy_ev 11.087

PM7_Energy_Gap_ev 7.031

PM7_Global_Hardness_ev 3.5155

PM7_Global_Softness_ev 0.2844545583842981

PM7_Chemical_Potential_ev -7.5715

PM7_Electronigativity_ev 7.5715

PM7_Back_Donation_Energy_ev -0.878875

PM7_Electrophilicity_ev 8.153550312900014

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

SMILES C(#N)c1ccc(cc1)N2CC(C2)C[NH+]3CCC(CC3)Nc4c5cc(ncc5ncn4)OCC(F)(F)F

Canonical_SMILES N#Cc1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](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)/p+1/fC25H27F3N7O/h33-34H/q+1

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)/p+1

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-9.2674,12.2514,0;-8.0383,11.0331,0;-9.7129,10.5791,0;-7.7753,10.0629,0;-9.4499,9.6089,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-9.0058,11.2862,0;-1.739,1.0035,0;-1.7377,-.0022,0;-8.4797,9.3459,0;-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;-8.7155,7.5133,0;-7.3507,7.8833,0;-7.8481,7.0159,0;-4.1224,3.3863,0;-6.33,6.1453,0;.8643,2.5059,0;.8641,3.5059,0;-9.5291,13.2166,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-8.2181,8.3807,0;-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;-7.6863,11.3882,0;-10.196,10.7078,0;-7.2916,9.9363,0;-9.8034,9.2554,0;-.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;-8.9642,7.0796,0;-9.1492,7.762,0;-7.1019,8.317,0;-6.9169,7.6346,0;-8.0968,6.5821,0;-4.2925,2.9161,0;-6.5787,5.7116,0;-6.0812,6.5791,0;1.3643,2.5061,0;.3643,2.5058,0;-2.1739,2.7613,0;-4.6404,5.7445,0;

Duplicates CHEMBL5190068_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190068_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190068_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190068_p7.sdf

Formula	C₂₅H₂₇F₃N₇O
MW	498.53
InChIKey	YPXKTWOWTNYSBN-BYLCCARFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.14038
PSA	91.4
MR	136.701
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.52546
PM7_Total_Energy_ev	-6421.96541
PM7_Electronic_Energy_ev	-52024.51044
PM7_Dipole_Debye	12.36488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.087
PM7_LUMO_Energy_ev	-4.056
PM7_COSMO_Area_square_ang	508.31
PM7_COSMO_Volue_cubic_ang	577.7
PM7_Electron_Affinity_ev	4.056
PM7_Ionization_Energy_ev	11.087
PM7_Energy_Gap_ev	7.031
PM7_Global_Hardness_ev	3.5155
PM7_Global_Softness_ev	0.2844545583842981
PM7_Chemical_Potential_ev	-7.5715
PM7_Electronigativity_ev	7.5715
PM7_Back_Donation_Energy_ev	-0.878875
PM7_Electrophilicity_ev	8.153550312900014
OPENEYE_Name	4-[3-[[4-[[6-(2,2,2-trifluoroethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-ium-1-yl]methyl]azetidin-1-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)N2CC(C2)C[NH+]3CCC(CC3)Nc4c5cc(ncc5ncn4)OCC(F)(F)F
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](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)/p+1/fC25H27F3N7O/h33-34H/q+1
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)/p+1
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-9.2674,12.2514,0;-8.0383,11.0331,0;-9.7129,10.5791,0;-7.7753,10.0629,0;-9.4499,9.6089,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-9.0058,11.2862,0;-1.739,1.0035,0;-1.7377,-.0022,0;-8.4797,9.3459,0;-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;-8.7155,7.5133,0;-7.3507,7.8833,0;-7.8481,7.0159,0;-4.1224,3.3863,0;-6.33,6.1453,0;.8643,2.5059,0;.8641,3.5059,0;-9.5291,13.2166,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-8.2181,8.3807,0;-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;-7.6863,11.3882,0;-10.196,10.7078,0;-7.2916,9.9363,0;-9.8034,9.2554,0;-.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;-8.9642,7.0796,0;-9.1492,7.762,0;-7.1019,8.317,0;-6.9169,7.6346,0;-8.0968,6.5821,0;-4.2925,2.9161,0;-6.5787,5.7116,0;-6.0812,6.5791,0;1.3643,2.5061,0;.3643,2.5058,0;-2.1739,2.7613,0;-4.6404,5.7445,0;
Duplicates	CHEMBL5190068_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190068_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190068_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190068_p7.sdf