CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107092_p7 (7534)

Formula C₂₈H₃₆F₃N₂O

MW 473.6

InChIKey GZYLUVFSBIJQAU-XSUHQMKXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.45

logP 6.3616

PSA 24.75

MR 139.329

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.66392

PM7_Total_Energy_ev -5985.27442

PM7_Electronic_Energy_ev -53573.14245

PM7_Dipole_Debye 10.12578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.613

PM7_LUMO_Energy_ev -3.611

PM7_COSMO_Area_square_ang 478.23

PM7_COSMO_Volue_cubic_ang 594.4

PM7_Electron_Affinity_ev 3.611

PM7_Ionization_Energy_ev 11.613

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -7.612

PM7_Electronigativity_ev 7.612

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 7.241007748062985

OPENEYE_Name (2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-1-yl]-1-piperidyl]methanone

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)Cc4ccc(cc4)C(F)(F)F)C

Canonical_SMILES Cc1cccc(c1C(=O)N1CCC(CC1)(C)[N@@H+]1CC[C@H](CC1)Cc1ccc(cc1)C(F)(F)F)C

InChI 1/C28H35F3N2O/c1-20-5-4-6-21(2)25(20)26(34)32-17-13-27(3,14-18-32)33-15-11-23(12-16-33)19-22-7-9-24(10-8-22)28(29,30)31/h4-10,23H,11-19H2,1-3H3/p+1/fC28H36F3N2O/h33H/q+1

InChI_3D 1S/C28H35F3N2O/c1-20-5-4-6-21(2)25(20)26(34)32-17-13-27(3,14-18-32)33-15-11-23(12-16-33)19-22-7-9-24(10-8-22)28(29,30)31/h4-10,23H,11-19H2,1-3H3/p+1

AuxInfo 1/1/N:24,25,26,1,2,3,4,5,6,7,14,15,16,17,18,19,20,21,27,11,12,9,22,10,8,13,23,28,32,33,34,29,30,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(29,30,31)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s6d7;s2d8;d3s8;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s11;s12;s23;s9s22;s10;s13s20s21;s18s19s23;d13;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;/rC:-7.2355,1.1133,0;-6.2494,.9464,0;-7.583,2.0565,0;2.7501,-1.9328,0;1.42,-3.0467,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-5.955,2.6563,0;1.7656,-2.1083,0;3.0564,-3.6496,0;-5.6074,1.7131,0;-6.9445,2.8328,0;-4.8314,3.998,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;1.1236,-1.3417,0;3.6984,-4.4163,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;4.4651,-3.7743,0;2.9318,-5.0583,0;4.3405,-5.183,0;-7.5548,.7285,0;-6.0766,.4772,0;-8.076,2.1399,0;2.9209,-1.4628,0;.9273,-3.1324,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL107092_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107092_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107092_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107092_p7.sdf

Formula	C₂₈H₃₆F₃N₂O
MW	473.6
InChIKey	GZYLUVFSBIJQAU-XSUHQMKXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.45
logP	6.3616
PSA	24.75
MR	139.329
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.66392
PM7_Total_Energy_ev	-5985.27442
PM7_Electronic_Energy_ev	-53573.14245
PM7_Dipole_Debye	10.12578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.613
PM7_LUMO_Energy_ev	-3.611
PM7_COSMO_Area_square_ang	478.23
PM7_COSMO_Volue_cubic_ang	594.4
PM7_Electron_Affinity_ev	3.611
PM7_Ionization_Energy_ev	11.613
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-7.612
PM7_Electronigativity_ev	7.612
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	7.241007748062985
OPENEYE_Name	(2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-1-yl]-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)Cc4ccc(cc4)C(F)(F)F)C
Canonical_SMILES	Cc1cccc(c1C(=O)N1CCC(CC1)(C)[N@@H+]1CC[C@H](CC1)Cc1ccc(cc1)C(F)(F)F)C
InChI	1/C28H35F3N2O/c1-20-5-4-6-21(2)25(20)26(34)32-17-13-27(3,14-18-32)33-15-11-23(12-16-33)19-22-7-9-24(10-8-22)28(29,30)31/h4-10,23H,11-19H2,1-3H3/p+1/fC28H36F3N2O/h33H/q+1
InChI_3D	1S/C28H35F3N2O/c1-20-5-4-6-21(2)25(20)26(34)32-17-13-27(3,14-18-32)33-15-11-23(12-16-33)19-22-7-9-24(10-8-22)28(29,30)31/h4-10,23H,11-19H2,1-3H3/p+1
AuxInfo	1/1/N:24,25,26,1,2,3,4,5,6,7,14,15,16,17,18,19,20,21,27,11,12,9,22,10,8,13,23,28,32,33,34,29,30,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(29,30,31)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s6d7;s2d8;d3s8;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s11;s12;s23;s9s22;s10;s13s20s21;s18s19s23;d13;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;/rC:-7.2355,1.1133,0;-6.2494,.9464,0;-7.583,2.0565,0;2.7501,-1.9328,0;1.42,-3.0467,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-5.955,2.6563,0;1.7656,-2.1083,0;3.0564,-3.6496,0;-5.6074,1.7131,0;-6.9445,2.8328,0;-4.8314,3.998,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;1.1236,-1.3417,0;3.6984,-4.4163,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;4.4651,-3.7743,0;2.9318,-5.0583,0;4.3405,-5.183,0;-7.5548,.7285,0;-6.0766,.4772,0;-8.076,2.1399,0;2.9209,-1.4628,0;.9273,-3.1324,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL107092_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107092_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107092_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107092_p7.sdf