CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107092_p0 (7533)

Formula C₂₈H₃₅F₃N₂O

MW 472.6

InChIKey GZYLUVFSBIJQAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.45

logP 6.1474

PSA 23.55

MR 138.367

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.67469

PM7_Total_Energy_ev -5977.91699

PM7_Electronic_Energy_ev -52886.34569

PM7_Dipole_Debye 2.76842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 477.42

PM7_COSMO_Volue_cubic_ang 591.56

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.7208284617290066

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

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)Cc4ccc(cc4)C(F)(F)F)C

Canonical_SMILES Cc1cccc(c1C(=O)N1CCC(CC1)(C)N1CC[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

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

AuxInfo 1/0/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)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.135,10.1739,0;2.119,9.9954,0;.4874,9.4051,0;2.7501,-1.9328,0;1.42,-3.0467,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.8142,8.2873,0;1.7656,-2.1083,0;3.0564,-3.6496,0;2.4619,9.056,0;.8237,8.4579,0;2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;.9845,3.5848,0;-.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;1.6299,4.3555,0;.2997,5.4694,0;;0,3.7604,0;3.4466,8.8818,0;.1794,7.6931,0;-1.7228,3.4532,0;1.1236,-1.3417,0;3.6984,-4.4163,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;4.4651,-3.7743,0;2.9318,-5.0583,0;4.3405,-5.183,0;.9656,10.6443,0;2.4411,10.3778,0;-.0046,9.4944,0;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;.813,3.1152,0;1.4175,3.3348,0;-.6678,5.0812,0;-.778,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9509,3.9722,0;2.0636,4.6042,0;.4684,5.9401,0;-.134,5.7182,0;-.321,-.3833,0;3.3595,8.3895,0;3.5337,9.3742,0;3.939,8.7947,0;.5618,7.371,0;-.203,8.0153,0;-.1428,7.3108,0;-1.8106,3.9454,0;-1.635,2.9609,0;-2.2151,3.3654,0;.7402,-1.6627,0;1.5069,-1.0206,0;

Duplicates CHEMBL107092_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107092_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107092_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107092_p0.sdf

Formula	C₂₈H₃₅F₃N₂O
MW	472.6
InChIKey	GZYLUVFSBIJQAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.45
logP	6.1474
PSA	23.55
MR	138.367
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.67469
PM7_Total_Energy_ev	-5977.91699
PM7_Electronic_Energy_ev	-52886.34569
PM7_Dipole_Debye	2.76842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	477.42
PM7_COSMO_Volue_cubic_ang	591.56
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.7208284617290066
OPENEYE_Name	(2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1-piperidyl]-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)Cc4ccc(cc4)C(F)(F)F)C
Canonical_SMILES	Cc1cccc(c1C(=O)N1CCC(CC1)(C)N1CC[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
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
AuxInfo	1/0/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)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.135,10.1739,0;2.119,9.9954,0;.4874,9.4051,0;2.7501,-1.9328,0;1.42,-3.0467,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.8142,8.2873,0;1.7656,-2.1083,0;3.0564,-3.6496,0;2.4619,9.056,0;.8237,8.4579,0;2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;.9845,3.5848,0;-.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;1.6299,4.3555,0;.2997,5.4694,0;;0,3.7604,0;3.4466,8.8818,0;.1794,7.6931,0;-1.7228,3.4532,0;1.1236,-1.3417,0;3.6984,-4.4163,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;4.4651,-3.7743,0;2.9318,-5.0583,0;4.3405,-5.183,0;.9656,10.6443,0;2.4411,10.3778,0;-.0046,9.4944,0;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;.813,3.1152,0;1.4175,3.3348,0;-.6678,5.0812,0;-.778,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9509,3.9722,0;2.0636,4.6042,0;.4684,5.9401,0;-.134,5.7182,0;-.321,-.3833,0;3.3595,8.3895,0;3.5337,9.3742,0;3.939,8.7947,0;.5618,7.371,0;-.203,8.0153,0;-.1428,7.3108,0;-1.8106,3.9454,0;-1.635,2.9609,0;-2.2151,3.3654,0;.7402,-1.6627,0;1.5069,-1.0206,0;
Duplicates	CHEMBL107092_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107092_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107092_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107092_p0.sdf