CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102032_p0 (2192)

Formula C₂₁H₂₁F₆NO

MW 417.4

InChIKey AXRHJNPWSRJZKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.22

logP 6.6239

PSA 21.26

MR 100.429

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.12109

PM7_Total_Energy_ev -6139.11315

PM7_Electronic_Energy_ev -46795.185

PM7_Dipole_Debye 4.49634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -1.099

PM7_COSMO_Area_square_ang 367.71

PM7_COSMO_Volue_cubic_ang 471.15

PM7_Electron_Affinity_ev 1.099

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 3.236346839189019

OPENEYE_Name (2~{S},3~{S})-3-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-piperidine

SMILES c1ccc(cc1)C2C(CCCN2)OC(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C

Canonical_SMILES C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@H]1CCCN[C@H]1c1ccccc1

InChI 1/C21H21F6NO/c1-13(15-10-16(20(22,23)24)12-17(11-15)21(25,26)27)29-18-8-5-9-28-19(18)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,28H,5,8-9H2,1H3

InChI_3D 1S/C21H21F6NO/c1-13(15-10-16(20(22,23)24)12-17(11-15)21(25,26)27)29-18-8-5-9-28-19(18)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,28H,5,8-9H2,1H3/t13-,18+,19+/m1/s1

AuxInfo 1/0/N:18,1,2,3,13,4,5,14,15,6,7,8,19,9,10,11,12,17,16,20,21,24,25,26,27,28,29,22,23/E:(3,4)(6,7)(10,11)(16,17)(20,21)(22,23,24,25,26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;s13;s13;s9;s14s16;;s10s18;s11;s12;s15s16;s17s19;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s22;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;5.2043,.3794,0;4.9072,2.0889,0;6.5362,1.4915,0;1.4725,3.1448,0;4.5612,1.1451,0;6.1901,.5478,0;5.8965,2.2668,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0101,-.1421,0;2.8375,.8429,0;6.8299,-.2208,0;6.2408,3.2057,0;0,2.0104,0;1.8525,.6702,0;7.5984,.4191,0;6.0614,-.8606,0;7.4697,-.9893,0;5.3019,3.55,0;7.1797,2.8614,0;6.5851,4.1446,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;5.0322,-.0901,0;4.5856,2.4717,0;7.029,1.5757,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.5026,-.0557,0;2.5177,-.2284,0;3.0965,-.6346,0;2.7511,1.3354,0;0,2.5104,0;

Duplicates CHEMBL102032_p0;CHEMBL316486_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102032_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102032_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102032_p0.sdf

Formula	C₂₁H₂₁F₆NO
MW	417.4
InChIKey	AXRHJNPWSRJZKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.22
logP	6.6239
PSA	21.26
MR	100.429
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.12109
PM7_Total_Energy_ev	-6139.11315
PM7_Electronic_Energy_ev	-46795.185
PM7_Dipole_Debye	4.49634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-1.099
PM7_COSMO_Area_square_ang	367.71
PM7_COSMO_Volue_cubic_ang	471.15
PM7_Electron_Affinity_ev	1.099
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	3.236346839189019
OPENEYE_Name	(2~{S},3~{S})-3-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-piperidine
SMILES	c1ccc(cc1)C2C(CCCN2)OC(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C
Canonical_SMILES	C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@H]1CCCN[C@H]1c1ccccc1
InChI	1/C21H21F6NO/c1-13(15-10-16(20(22,23)24)12-17(11-15)21(25,26)27)29-18-8-5-9-28-19(18)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,28H,5,8-9H2,1H3
InChI_3D	1S/C21H21F6NO/c1-13(15-10-16(20(22,23)24)12-17(11-15)21(25,26)27)29-18-8-5-9-28-19(18)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,28H,5,8-9H2,1H3/t13-,18+,19+/m1/s1
AuxInfo	1/0/N:18,1,2,3,13,4,5,14,15,6,7,8,19,9,10,11,12,17,16,20,21,24,25,26,27,28,29,22,23/E:(3,4)(6,7)(10,11)(16,17)(20,21)(22,23,24,25,26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;s13;s13;s9;s14s16;;s10s18;s11;s12;s15s16;s17s19;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s22;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;5.2043,.3794,0;4.9072,2.0889,0;6.5362,1.4915,0;1.4725,3.1448,0;4.5612,1.1451,0;6.1901,.5478,0;5.8965,2.2668,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0101,-.1421,0;2.8375,.8429,0;6.8299,-.2208,0;6.2408,3.2057,0;0,2.0104,0;1.8525,.6702,0;7.5984,.4191,0;6.0614,-.8606,0;7.4697,-.9893,0;5.3019,3.55,0;7.1797,2.8614,0;6.5851,4.1446,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;5.0322,-.0901,0;4.5856,2.4717,0;7.029,1.5757,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.5026,-.0557,0;2.5177,-.2284,0;3.0965,-.6346,0;2.7511,1.3354,0;0,2.5104,0;
Duplicates	CHEMBL102032_p0;CHEMBL316486_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102032_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102032_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102032_p0.sdf