CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111105_p7 (12057)

Formula C₂₀H₂₀F₆NO

MW 404.38

InChIKey SOTDHBOVUPQBOE-KVTQXYLLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 5.3599

PSA 24.67

MR 96.6385

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.08058

PM7_Total_Energy_ev -5996.7533

PM7_Electronic_Energy_ev -40616.28422

PM7_Dipole_Debye 11.08666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.085

PM7_LUMO_Energy_ev -4.389

PM7_COSMO_Area_square_ang 385.46

PM7_COSMO_Volue_cubic_ang 446.97

PM7_Electron_Affinity_ev 4.389

PM7_Ionization_Energy_ev 13.085

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -8.737

PM7_Electronigativity_ev 8.737

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 8.77819330726771

OPENEYE_Name 4-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-4-ol

SMILES c1cc(cc(c1)C(F)(F)F)C2(CC[NH+](CC2)Cc3ccc(cc3)C(F)(F)F)O

Canonical_SMILES O[C@@]1(CC[N@@H+](CC1)Cc1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F)(F)F

InChI 1/C20H19F6NO/c21-19(22,23)15-6-4-14(5-7-15)13-27-10-8-18(28,9-11-27)16-2-1-3-17(12-16)20(24,25)26/h1-7,12,28H,8-11,13H2/p+1/fC20H20F6NO/h27H/q+1

InChI_3D 1S/C20H19F6NO/c21-19(22,23)15-6-4-14(5-7-15)13-27-10-8-18(28,9-11-27)16-2-1-3-17(12-16)20(24,25)26/h1-7,12,28H,8-11,13H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,14,15,16,8,18,10,11,9,12,17,19,20,23,24,25,26,27,28,21,22/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)(24,25,26)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+OFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;s6d7;d3s8;;;s13;s14;s9s13s14;s10;s11;s12;s15s16s18;s17;s19;s19;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s22;s21;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;.7802,-2.2864,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-3.0671,5.6511,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-3.7114,6.4158,0;1.0806,-3.9997,0;0,2.0104,0;-1.1236,-1.3417,0;-4.4762,5.7715,0;-2.9466,7.0601,0;-4.3557,7.1806,0;2.0204,-4.3413,0;.1407,-3.6582,0;.739,-4.9396,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;.2876,-2.372,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL111105_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111105_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111105_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111105_p7.sdf

Formula	C₂₀H₂₀F₆NO
MW	404.38
InChIKey	SOTDHBOVUPQBOE-KVTQXYLLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	5.3599
PSA	24.67
MR	96.6385
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.08058
PM7_Total_Energy_ev	-5996.7533
PM7_Electronic_Energy_ev	-40616.28422
PM7_Dipole_Debye	11.08666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.085
PM7_LUMO_Energy_ev	-4.389
PM7_COSMO_Area_square_ang	385.46
PM7_COSMO_Volue_cubic_ang	446.97
PM7_Electron_Affinity_ev	4.389
PM7_Ionization_Energy_ev	13.085
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-8.737
PM7_Electronigativity_ev	8.737
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	8.77819330726771
OPENEYE_Name	4-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-4-ol
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CC[NH+](CC2)Cc3ccc(cc3)C(F)(F)F)O
Canonical_SMILES	O[C@@]1(CC[N@@H+](CC1)Cc1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F)(F)F
InChI	1/C20H19F6NO/c21-19(22,23)15-6-4-14(5-7-15)13-27-10-8-18(28,9-11-27)16-2-1-3-17(12-16)20(24,25)26/h1-7,12,28H,8-11,13H2/p+1/fC20H20F6NO/h27H/q+1
InChI_3D	1S/C20H19F6NO/c21-19(22,23)15-6-4-14(5-7-15)13-27-10-8-18(28,9-11-27)16-2-1-3-17(12-16)20(24,25)26/h1-7,12,28H,8-11,13H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,14,15,16,8,18,10,11,9,12,17,19,20,23,24,25,26,27,28,21,22/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)(24,25,26)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+OFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;s6d7;d3s8;;;s13;s14;s9s13s14;s10;s11;s12;s15s16s18;s17;s19;s19;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s22;s21;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;.7802,-2.2864,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-3.0671,5.6511,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-3.7114,6.4158,0;1.0806,-3.9997,0;0,2.0104,0;-1.1236,-1.3417,0;-4.4762,5.7715,0;-2.9466,7.0601,0;-4.3557,7.1806,0;2.0204,-4.3413,0;.1407,-3.6582,0;.739,-4.9396,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;.2876,-2.372,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL111105_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111105_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111105_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111105_p7.sdf