CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196719 (2539536)

Formula C₂₂H₂₀F₆N₂

MW 426.41

InChIKey VPYHJLQGMDCHAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 6.4042

PSA 6.48

MR 108.103

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.57611

PM7_Total_Energy_ev -6139.68121

PM7_Electronic_Energy_ev -46010.54081

PM7_Dipole_Debye 12.25601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 385.16

PM7_COSMO_Volue_cubic_ang 459.98

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -4.353

PM7_Electronigativity_ev 4.353

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 2.2835151843817787

OPENEYE_Name (6~{S},7~{R},11~{R})-14-(trifluoromethyl)-10-[4-(trifluoromethyl)phenyl]-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene

SMILES c1cc(ccc1C(F)(F)F)N2CCC3C2c4cc(ccc4N5C3CCC5)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)N1CC[C@H]2[C@@H]1c1cc(ccc1N1[C@H]2CCC1)C(F)(F)F)(F)F

InChI 1/C22H20F6N2/c23-21(24,25)13-3-6-15(7-4-13)29-11-9-16-18-2-1-10-30(18)19-8-5-14(22(26,27)28)12-17(19)20(16)29/h3-8,12,16,18,20H,1-2,9-11H2

InChI_3D 1S/C22H20F6N2/c23-21(24,25)13-3-6-15(7-4-13)29-11-9-16-18-2-1-10-30(18)19-8-5-14(22(26,27)28)12-17(19)20(16)29/h3-8,12,16,18,20H,1-2,9-11H2/t16-,18+,20-/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,15,16,17,7,9,10,11,19,8,20,12,18,21,22,25,26,27,28,29,30,23,24/E:(3,4)(6,7)(23,24,25)(26,27,28)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d7;s4d5;s6d8;;s13;;s13;s15;s8;s15s18;s14s19;s9;s10;s11s17s18;s12s16s20;s21;s21;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;3.7435,3.7245,0;-.8675,1.5027,0;.8675,1.5027,0;3.4344,4.6755,0;2.0962,3.1892,0;1.7872,4.1403,0;;3.0743,2.9813,0;0,2.0104,0;2.4563,4.8834,0;1.9781,7.4436,0;1.0646,7.0369,0;-.5,5.2992,0;2.6473,6.7005,0;-.809,4.3482,0;.809,4.3482,0;.5,5.2992,0;1.1691,6.0424,0;0,-1,0;3.3833,2.0302,0;0,3.7604,0;2.1473,5.8345,0;1,-1,0;-1,-1,0;0,-2,0;4.3344,2.3393,0;2.4323,1.7212,0;3.6924,1.0792,0;-1.3001,.2469,0;1.3001,.2469,0;4.2325,3.6205,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.769,5.0471,0;1.7616,2.8176,0;1.7281,7.8767,0;2.3827,7.7375,0;.5755,6.933,0;.9101,7.5124,0;-.9891,5.4032,0;-.4477,5.7965,0;2.9818,7.0721,0;3.0518,6.4066,0;-1.059,3.9152,0;-1.2658,4.5516,0;.913,3.8591,0;.9891,5.1953,0;.6936,6.1969,0;

Duplicates CHEMBL5196719

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196719.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196719.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196719.sdf

Formula	C₂₂H₂₀F₆N₂
MW	426.41
InChIKey	VPYHJLQGMDCHAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	6.4042
PSA	6.48
MR	108.103
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.57611
PM7_Total_Energy_ev	-6139.68121
PM7_Electronic_Energy_ev	-46010.54081
PM7_Dipole_Debye	12.25601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	385.16
PM7_COSMO_Volue_cubic_ang	459.98
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-4.353
PM7_Electronigativity_ev	4.353
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	2.2835151843817787
OPENEYE_Name	(6~{S},7~{R},11~{R})-14-(trifluoromethyl)-10-[4-(trifluoromethyl)phenyl]-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene
SMILES	c1cc(ccc1C(F)(F)F)N2CCC3C2c4cc(ccc4N5C3CCC5)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)N1CC[C@H]2[C@@H]1c1cc(ccc1N1[C@H]2CCC1)C(F)(F)F)(F)F
InChI	1/C22H20F6N2/c23-21(24,25)13-3-6-15(7-4-13)29-11-9-16-18-2-1-10-30(18)19-8-5-14(22(26,27)28)12-17(19)20(16)29/h3-8,12,16,18,20H,1-2,9-11H2
InChI_3D	1S/C22H20F6N2/c23-21(24,25)13-3-6-15(7-4-13)29-11-9-16-18-2-1-10-30(18)19-8-5-14(22(26,27)28)12-17(19)20(16)29/h3-8,12,16,18,20H,1-2,9-11H2/t16-,18+,20-/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,15,16,17,7,9,10,11,19,8,20,12,18,21,22,25,26,27,28,29,30,23,24/E:(3,4)(6,7)(23,24,25)(26,27,28)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d7;s4d5;s6d8;;s13;;s13;s15;s8;s15s18;s14s19;s9;s10;s11s17s18;s12s16s20;s21;s21;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;3.7435,3.7245,0;-.8675,1.5027,0;.8675,1.5027,0;3.4344,4.6755,0;2.0962,3.1892,0;1.7872,4.1403,0;;3.0743,2.9813,0;0,2.0104,0;2.4563,4.8834,0;1.9781,7.4436,0;1.0646,7.0369,0;-.5,5.2992,0;2.6473,6.7005,0;-.809,4.3482,0;.809,4.3482,0;.5,5.2992,0;1.1691,6.0424,0;0,-1,0;3.3833,2.0302,0;0,3.7604,0;2.1473,5.8345,0;1,-1,0;-1,-1,0;0,-2,0;4.3344,2.3393,0;2.4323,1.7212,0;3.6924,1.0792,0;-1.3001,.2469,0;1.3001,.2469,0;4.2325,3.6205,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.769,5.0471,0;1.7616,2.8176,0;1.7281,7.8767,0;2.3827,7.7375,0;.5755,6.933,0;.9101,7.5124,0;-.9891,5.4032,0;-.4477,5.7965,0;2.9818,7.0721,0;3.0518,6.4066,0;-1.059,3.9152,0;-1.2658,4.5516,0;.913,3.8591,0;.9891,5.1953,0;.6936,6.1969,0;
Duplicates	CHEMBL5196719
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196719.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196719.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196719.sdf