CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187632_p0 (2529553)

Formula C₂₉H₃₁F₃N₄O

MW 508.59

InChIKey UWLZOTCLOONBDB-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.43

logP 6.2419

PSA 42.32

MR 144.308

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.61299

PM7_Total_Energy_ev -6416.66542

PM7_Electronic_Energy_ev -60012.12433

PM7_Dipole_Debye 4.54122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.303

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 477.17

PM7_COSMO_Volue_cubic_ang 614.81

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.303

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 3.009958115183246

OPENEYE_Name ~{N}-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)C(F)(F)F)NC4CCN(CC4)CCc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)C(F)(F)F)cccc2

InChI 1/C29H31F3N4O/c1-37-25-12-8-21(9-13-25)14-17-35-18-15-24(16-19-35)33-28-34-26-4-2-3-5-27(26)36(28)20-22-6-10-23(11-7-22)29(30,31)32/h2-13,24H,14-20H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H31F3N4O/c1-37-25-12-8-21(9-13-25)14-17-35-18-15-24(16-19-35)33-28-34-26-4-2-3-5-27(26)36(28)20-22-6-10-23(11-7-22)29(30,31)32/h2-13,24H,14-20H2,1H3,(H,33,34)

AuxInfo 1/1/N:25,1,2,9,10,3,4,7,8,5,6,11,12,26,20,21,28,22,23,27,13,14,15,24,18,16,17,19,29,35,36,37,33,30,32,31,34/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)(30,31,32)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s7d8;s3d4;s5d6;d9;d10s16;s11d12;;;;s20;s21;s20s21;;s13;s14;s26;s15;s16d19;s17s19s27;s22s23s28;s19s24;s18s25;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:;0,1.0058,0;2.6406,3.9601,0;4.2907,3.4239,0;2.9513,4.9161,0;4.6013,4.3799,0;4.6895,-5.9387,0;2.9805,-5.6392,0;.868,-.4979,0;.868,1.5137,0;4.5159,-6.9288,0;2.807,-6.6293,0;3.9209,-5.2989,0;3.3119,3.2189,0;3.9332,5.1309,0;1.736,-.0013,0;1.736,1.0058,0;3.5738,-7.2791,0;3.2858,.5022,0;5.5544,-1.0035,0;3.8455,-.704,0;5.3809,-1.9936,0;3.672,-1.6941,0;4.7858,-.3637,0;4.1679,-8.9061,0;4.0935,-4.3139,0;3.0029,2.2678,0;4.2661,-3.3289,0;4.2423,6.0819,0;2.6938,-.3126,0;2.6938,1.3168,0;4.4388,-2.344,0;4.2858,.5023,0;3.4012,-8.2641,0;3.2912,6.391,0;5.1933,5.7729,0;4.5513,7.033,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1517,3.8555,0;4.6247,3.0519,0;2.6156,5.2867,0;5.0907,4.4824,0;5.1589,-5.7665,0;2.5976,-5.3176,0;.8677,-.9979,0;.868,2.0137,0;4.9002,-7.2487,0;2.3368,-6.7994,0;5.8032,-.5698,0;6.0246,-1.1736,0;3.3455,-.704,0;3.7591,-.2115,0;5.8809,-1.9921,0;5.4702,-2.4856,0;3.4207,-2.1264,0;3.2023,-1.5227,0;5.1682,-.0416,0;4.4889,-8.5228,0;3.8469,-9.2895,0;4.5512,-9.2271,0;3.601,-4.2276,0;4.586,-4.4002,0;3.4784,2.1133,0;2.5273,2.4224,0;3.7736,-3.2426,0;4.7586,-3.4153,0;4.5358,.9353,0;

Duplicates CHEMBL5187632_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187632_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187632_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187632_p0.sdf

Formula	C₂₉H₃₁F₃N₄O
MW	508.59
InChIKey	UWLZOTCLOONBDB-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.43
logP	6.2419
PSA	42.32
MR	144.308
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.61299
PM7_Total_Energy_ev	-6416.66542
PM7_Electronic_Energy_ev	-60012.12433
PM7_Dipole_Debye	4.54122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.303
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	477.17
PM7_COSMO_Volue_cubic_ang	614.81
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.303
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	3.009958115183246
OPENEYE_Name	~{N}-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)C(F)(F)F)NC4CCN(CC4)CCc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)C(F)(F)F)cccc2
InChI	1/C29H31F3N4O/c1-37-25-12-8-21(9-13-25)14-17-35-18-15-24(16-19-35)33-28-34-26-4-2-3-5-27(26)36(28)20-22-6-10-23(11-7-22)29(30,31)32/h2-13,24H,14-20H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H31F3N4O/c1-37-25-12-8-21(9-13-25)14-17-35-18-15-24(16-19-35)33-28-34-26-4-2-3-5-27(26)36(28)20-22-6-10-23(11-7-22)29(30,31)32/h2-13,24H,14-20H2,1H3,(H,33,34)
AuxInfo	1/1/N:25,1,2,9,10,3,4,7,8,5,6,11,12,26,20,21,28,22,23,27,13,14,15,24,18,16,17,19,29,35,36,37,33,30,32,31,34/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)(30,31,32)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s7d8;s3d4;s5d6;d9;d10s16;s11d12;;;;s20;s21;s20s21;;s13;s14;s26;s15;s16d19;s17s19s27;s22s23s28;s19s24;s18s25;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:;0,1.0058,0;2.6406,3.9601,0;4.2907,3.4239,0;2.9513,4.9161,0;4.6013,4.3799,0;4.6895,-5.9387,0;2.9805,-5.6392,0;.868,-.4979,0;.868,1.5137,0;4.5159,-6.9288,0;2.807,-6.6293,0;3.9209,-5.2989,0;3.3119,3.2189,0;3.9332,5.1309,0;1.736,-.0013,0;1.736,1.0058,0;3.5738,-7.2791,0;3.2858,.5022,0;5.5544,-1.0035,0;3.8455,-.704,0;5.3809,-1.9936,0;3.672,-1.6941,0;4.7858,-.3637,0;4.1679,-8.9061,0;4.0935,-4.3139,0;3.0029,2.2678,0;4.2661,-3.3289,0;4.2423,6.0819,0;2.6938,-.3126,0;2.6938,1.3168,0;4.4388,-2.344,0;4.2858,.5023,0;3.4012,-8.2641,0;3.2912,6.391,0;5.1933,5.7729,0;4.5513,7.033,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1517,3.8555,0;4.6247,3.0519,0;2.6156,5.2867,0;5.0907,4.4824,0;5.1589,-5.7665,0;2.5976,-5.3176,0;.8677,-.9979,0;.868,2.0137,0;4.9002,-7.2487,0;2.3368,-6.7994,0;5.8032,-.5698,0;6.0246,-1.1736,0;3.3455,-.704,0;3.7591,-.2115,0;5.8809,-1.9921,0;5.4702,-2.4856,0;3.4207,-2.1264,0;3.2023,-1.5227,0;5.1682,-.0416,0;4.4889,-8.5228,0;3.8469,-9.2895,0;4.5512,-9.2271,0;3.601,-4.2276,0;4.586,-4.4002,0;3.4784,2.1133,0;2.5273,2.4224,0;3.7736,-3.2426,0;4.7586,-3.4153,0;4.5358,.9353,0;
Duplicates	CHEMBL5187632_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187632_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187632_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187632_p0.sdf