CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111105_p0 (12056)

Formula C₂₀H₁₉F₆NO

MW 403.38

InChIKey SOTDHBOVUPQBOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 5.1457

PSA 23.47

MR 95.6758

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.6578

PM7_Total_Energy_ev -5989.61903

PM7_Electronic_Energy_ev -40088.28784

PM7_Dipole_Debye 5.71688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 386.43

PM7_COSMO_Volue_cubic_ang 445.07

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 3.0843861221779547

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

SMILES c1cc(cc(c1)C(F)(F)F)C2(CCN(CC2)Cc3ccc(cc3)C(F)(F)F)O

Canonical_SMILES OC1(CCN(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

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

AuxInfo 1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCNOFFFFFFHHHHHHHHHHHHHHHHHHH/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;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;.7802,-2.2864,0;1.1236,-1.3417,0;0,4.0104,0;0,6.0208,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,7.0208,0;1.0806,-3.9997,0;0,2.0104,0;-1.1236,-1.3417,0;-1,7.0208,0;1,7.0208,0;0,8.0208,0;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;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;.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;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;

Duplicates CHEMBL111105_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111105_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111105_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111105_p0.sdf

Formula	C₂₀H₁₉F₆NO
MW	403.38
InChIKey	SOTDHBOVUPQBOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	5.1457
PSA	23.47
MR	95.6758
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.6578
PM7_Total_Energy_ev	-5989.61903
PM7_Electronic_Energy_ev	-40088.28784
PM7_Dipole_Debye	5.71688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	386.43
PM7_COSMO_Volue_cubic_ang	445.07
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	3.0843861221779547
OPENEYE_Name	4-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CCN(CC2)Cc3ccc(cc3)C(F)(F)F)O
Canonical_SMILES	OC1(CCN(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
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
AuxInfo	1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCNOFFFFFFHHHHHHHHHHHHHHHHHHH/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;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;.7802,-2.2864,0;1.1236,-1.3417,0;0,4.0104,0;0,6.0208,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,7.0208,0;1.0806,-3.9997,0;0,2.0104,0;-1.1236,-1.3417,0;-1,7.0208,0;1,7.0208,0;0,8.0208,0;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;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;.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;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL111105_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111105_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111105_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111105_p0.sdf