CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192791_t0 (2535222)

Formula C₂₆H₂₅F₃N₆O

MW 494.52

InChIKey FNTJYGUEEBOGIQ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 5.3899

PSA 84.41

MR 129.783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.32778

PM7_Total_Energy_ev -6339.40126

PM7_Electronic_Energy_ev -60096.62135

PM7_Dipole_Debye 9.73878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.144

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 408.78

PM7_COSMO_Volue_cubic_ang 595.31

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 8.144

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -4.124

PM7_Electronigativity_ev 4.124

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 2.1153452736318408

OPENEYE_Name 3-[2-[4-[3-(1~{H}-imidazol-4-yl)propyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)CCc3nnc(n3CCCc4c[nH]cn4)Cc5cccc(c5)OC(F)(F)F

Canonical_SMILES FC(Oc1cccc(c1)Cc1nnc(n1CCCc1c[nH]cn1)CCc1c[nH]c2c1cccc2)(F)F

InChI 1/C26H25F3N6O/c27-26(28,29)36-21-7-3-5-18(13-21)14-25-34-33-24(35(25)12-4-6-20-16-30-17-32-20)11-10-19-15-31-23-9-2-1-8-22(19)23/h1-3,5,7-9,13,15-17,31H,4,6,10-12,14H2,(H,30,32)/f/h30H

InChI_3D 1S/C26H25F3N6O/c27-26(28,29)36-21-7-3-5-18(13-21)14-25-34-33-24(35(25)12-4-6-20-16-30-17-32-20)11-10-19-15-31-23-9-2-1-8-22(19)23/h1-3,5,7-9,13,15-17,31H,4,6,10-12,14H2,(H,30,32)

AuxInfo 1/1/N:1,2,3,24,5,22,7,4,6,21,23,25,8,20,9,10,11,13,14,17,16,12,15,19,18,26,34,35,36,30,31,27,29,28,32,33/E:(27,28,29)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;;d4;s5d8;d9s12;d6s12;d7s8;d10;;;s13s18;s14;s17;s19s21;s22;s24;;d11s17;d18;d19s28;s10s11;s9s15;s18s19s25;s16s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;/rC:;0,1.0058,0;3.3579,-8.3816,0;.868,-.4978,0;3.6644,-7.4297,0;.868,1.5138,0;2.3746,-8.5904,0;2.0143,-6.8932,0;3.2858,.5023,0;-1.5598,-4.773,0;-2.5112,-3.4623,0;1.736,-.0012,0;2.9976,-6.6844,0;2.6938,-.3125,0;1.736,1.0058,0;1.6978,-7.8473,0;-.9695,-3.9658,0;3.6188,-4.7834,0;3.6207,-3.1657,0;3.3082,-5.7339,0;3.0028,-1.2636,0;.0305,-3.9675,0;3.3117,-2.2146,0;1.0305,-3.9693,0;2.0305,-3.9711,0;-.3232,-9.1617,0;-1.5578,-3.1554,0;4.5722,-4.4766,0;4.5731,-3.472,0;-2.512,-4.4667,0;2.6938,1.3169,0;3.0305,-3.9729,0;-.014,-8.2107,0;.6278,-9.4709,0;-1.2742,-8.8525,0;-.6324,-10.1127,0;-.4327,-.2506,0;-.4337,1.2545,0;3.6929,-8.7528,0;.8677,-.9978,0;4.1535,-7.3258,0;.868,2.0138,0;2.2214,-9.0663,0;1.6809,-6.5206,0;3.7858,.5023,0;-1.4053,-5.2485,0;-2.9152,-3.1677,0;2.8329,-5.5786,0;3.7834,-5.8892,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0314,-3.4675,0;.0296,-4.4675,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.0314,-3.4693,0;1.0296,-4.4693,0;2.0314,-3.4711,0;2.0296,-4.4711,0;-2.9162,-4.7611,0;2.8483,1.7924,0;

Duplicates CHEMBL5192791_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192791_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192791_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192791_t0.sdf

Formula	C₂₆H₂₅F₃N₆O
MW	494.52
InChIKey	FNTJYGUEEBOGIQ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	5.3899
PSA	84.41
MR	129.783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.32778
PM7_Total_Energy_ev	-6339.40126
PM7_Electronic_Energy_ev	-60096.62135
PM7_Dipole_Debye	9.73878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.144
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	408.78
PM7_COSMO_Volue_cubic_ang	595.31
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	8.144
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-4.124
PM7_Electronigativity_ev	4.124
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	2.1153452736318408
OPENEYE_Name	3-[2-[4-[3-(1~{H}-imidazol-4-yl)propyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)CCc3nnc(n3CCCc4c[nH]cn4)Cc5cccc(c5)OC(F)(F)F
Canonical_SMILES	FC(Oc1cccc(c1)Cc1nnc(n1CCCc1c[nH]cn1)CCc1c[nH]c2c1cccc2)(F)F
InChI	1/C26H25F3N6O/c27-26(28,29)36-21-7-3-5-18(13-21)14-25-34-33-24(35(25)12-4-6-20-16-30-17-32-20)11-10-19-15-31-23-9-2-1-8-22(19)23/h1-3,5,7-9,13,15-17,31H,4,6,10-12,14H2,(H,30,32)/f/h30H
InChI_3D	1S/C26H25F3N6O/c27-26(28,29)36-21-7-3-5-18(13-21)14-25-34-33-24(35(25)12-4-6-20-16-30-17-32-20)11-10-19-15-31-23-9-2-1-8-22(19)23/h1-3,5,7-9,13,15-17,31H,4,6,10-12,14H2,(H,30,32)
AuxInfo	1/1/N:1,2,3,24,5,22,7,4,6,21,23,25,8,20,9,10,11,13,14,17,16,12,15,19,18,26,34,35,36,30,31,27,29,28,32,33/E:(27,28,29)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;;d4;s5d8;d9s12;d6s12;d7s8;d10;;;s13s18;s14;s17;s19s21;s22;s24;;d11s17;d18;d19s28;s10s11;s9s15;s18s19s25;s16s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;/rC:;0,1.0058,0;3.3579,-8.3816,0;.868,-.4978,0;3.6644,-7.4297,0;.868,1.5138,0;2.3746,-8.5904,0;2.0143,-6.8932,0;3.2858,.5023,0;-1.5598,-4.773,0;-2.5112,-3.4623,0;1.736,-.0012,0;2.9976,-6.6844,0;2.6938,-.3125,0;1.736,1.0058,0;1.6978,-7.8473,0;-.9695,-3.9658,0;3.6188,-4.7834,0;3.6207,-3.1657,0;3.3082,-5.7339,0;3.0028,-1.2636,0;.0305,-3.9675,0;3.3117,-2.2146,0;1.0305,-3.9693,0;2.0305,-3.9711,0;-.3232,-9.1617,0;-1.5578,-3.1554,0;4.5722,-4.4766,0;4.5731,-3.472,0;-2.512,-4.4667,0;2.6938,1.3169,0;3.0305,-3.9729,0;-.014,-8.2107,0;.6278,-9.4709,0;-1.2742,-8.8525,0;-.6324,-10.1127,0;-.4327,-.2506,0;-.4337,1.2545,0;3.6929,-8.7528,0;.8677,-.9978,0;4.1535,-7.3258,0;.868,2.0138,0;2.2214,-9.0663,0;1.6809,-6.5206,0;3.7858,.5023,0;-1.4053,-5.2485,0;-2.9152,-3.1677,0;2.8329,-5.5786,0;3.7834,-5.8892,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0314,-3.4675,0;.0296,-4.4675,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.0314,-3.4693,0;1.0296,-4.4693,0;2.0314,-3.4711,0;2.0296,-4.4711,0;-2.9162,-4.7611,0;2.8483,1.7924,0;
Duplicates	CHEMBL5192791_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192791_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192791_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192791_t0.sdf