CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100141_p7 (154)

Formula C₂₅H₂₄F₆NO₂

MW 484.47

InChIKey IEYWODZRHHRXAA-WBVISNJINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.65

logP 7.3918

PSA 26.81

MR 118.239

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.03918

PM7_Total_Energy_ev -6958.97027

PM7_Electronic_Energy_ev -56896.90712

PM7_Dipole_Debye 15.99577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.709

PM7_LUMO_Energy_ev -3.836

PM7_COSMO_Area_square_ang 443.72

PM7_COSMO_Volue_cubic_ang 549.12

PM7_Electron_Affinity_ev 3.836

PM7_Ionization_Energy_ev 12.709

PM7_Energy_Gap_ev 8.873

PM7_Global_Hardness_ev 4.4365

PM7_Global_Softness_ev 0.22540290769750929

PM7_Chemical_Potential_ev -8.2725

PM7_Electronigativity_ev 8.2725

PM7_Back_Donation_Energy_ev -1.109125

PM7_Electrophilicity_ev 7.7126401724332245

OPENEYE_Name (1~{R},2~{S},3~{S})-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-furylmethyl)-2-phenyl-piperidin-1-ium

SMILES c1ccc(cc1)C2C(CCC[NH+]2Cc3ccco3)OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1cc(CO[C@H]2CCC[N@@H+]([C@H]2c2ccccc2)Cc2ccco2)cc(c1)C(F)(F)F)(F)F

InChI 1/C25H23F6NO2/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)16-34-22-9-4-10-32(15-21-8-5-11-33-21)23(22)18-6-2-1-3-7-18/h1-3,5-8,11-14,22-23H,4,9-10,15-16H2/p+1/fC25H24F6NO2/h32H/q+1

InChI_3D 1S/C25H23F6NO2/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)16-34-22-9-4-10-32(15-21-8-5-11-33-21)23(22)18-6-2-1-3-7-18/h1-3,5-8,11-14,22-23H,4,9-10,15-16H2/p+1/t22-,23-/m0/s1

AuxInfo 1/1/N:1,2,3,17,4,5,6,7,18,19,11,8,9,10,23,22,13,12,14,15,16,21,20,24,25,29,30,31,32,33,34,26,27,28/E:(2,3)(6,7)(12,13)(19,20)(24,25)(26,27,28,29,30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;;d4;d5s6;d8s9;s8d10;d9s10;d7;;s17;s17;s12;s18s20;s13;s16;s14;s15;s19s20s23;s11s16;s21s22;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s26;/rC:4.5695,.8424,0;3.9274,.0758,0;4.232,1.7838,0;-3.1492,4.97,0;2.9378,.2523,0;3.2424,1.9603,0;-2.7709,4.0427,0;1.5001,-3.7946,0;3.1326,-3.2067,0;2.8255,-4.9143,0;-2.3837,5.6133,0;2.5903,1.1954,0;2.1433,-3.0288,0;1.8362,-4.7364,0;3.4787,-4.1504,0;-1.7718,4.1135,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8031,-2.0885,0;-1.1275,3.3488,0;1.1897,-5.4994,0;4.463,-4.3274,0;0,2.0104,0;-1.5317,5.089,0;1.4629,-1.1481,0;1.9526,-6.1458,0;.4268,-4.8529,0;.5432,-6.2623,0;4.6399,-3.3432,0;4.286,-5.3116,0;5.4472,-4.5043,0;5.0617,.7546,0;4.0982,-.3942,0;4.5547,2.1657,0;-3.6346,5.09,0;2.6168,-.1311,0;3.0737,2.431,0;-3.0349,3.6181,0;1.008,-3.7061,0;3.4542,-2.8238,0;2.9936,-5.3853,0;-2.4204,6.112,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.36,.5838,0;1.3329,-2.2586,0;2.2732,-1.9184,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL100141_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100141_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100141_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100141_p7.sdf

Formula	C₂₅H₂₄F₆NO₂
MW	484.47
InChIKey	IEYWODZRHHRXAA-WBVISNJINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.65
logP	7.3918
PSA	26.81
MR	118.239
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.03918
PM7_Total_Energy_ev	-6958.97027
PM7_Electronic_Energy_ev	-56896.90712
PM7_Dipole_Debye	15.99577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.709
PM7_LUMO_Energy_ev	-3.836
PM7_COSMO_Area_square_ang	443.72
PM7_COSMO_Volue_cubic_ang	549.12
PM7_Electron_Affinity_ev	3.836
PM7_Ionization_Energy_ev	12.709
PM7_Energy_Gap_ev	8.873
PM7_Global_Hardness_ev	4.4365
PM7_Global_Softness_ev	0.22540290769750929
PM7_Chemical_Potential_ev	-8.2725
PM7_Electronigativity_ev	8.2725
PM7_Back_Donation_Energy_ev	-1.109125
PM7_Electrophilicity_ev	7.7126401724332245
OPENEYE_Name	(1~{R},2~{S},3~{S})-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-furylmethyl)-2-phenyl-piperidin-1-ium
SMILES	c1ccc(cc1)C2C(CCC[NH+]2Cc3ccco3)OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1cc(CO[C@H]2CCC[N@@H+]([C@H]2c2ccccc2)Cc2ccco2)cc(c1)C(F)(F)F)(F)F
InChI	1/C25H23F6NO2/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)16-34-22-9-4-10-32(15-21-8-5-11-33-21)23(22)18-6-2-1-3-7-18/h1-3,5-8,11-14,22-23H,4,9-10,15-16H2/p+1/fC25H24F6NO2/h32H/q+1
InChI_3D	1S/C25H23F6NO2/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)16-34-22-9-4-10-32(15-21-8-5-11-33-21)23(22)18-6-2-1-3-7-18/h1-3,5-8,11-14,22-23H,4,9-10,15-16H2/p+1/t22-,23-/m0/s1
AuxInfo	1/1/N:1,2,3,17,4,5,6,7,18,19,11,8,9,10,23,22,13,12,14,15,16,21,20,24,25,29,30,31,32,33,34,26,27,28/E:(2,3)(6,7)(12,13)(19,20)(24,25)(26,27,28,29,30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;;d4;d5s6;d8s9;s8d10;d9s10;d7;;s17;s17;s12;s18s20;s13;s16;s14;s15;s19s20s23;s11s16;s21s22;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s26;/rC:4.5695,.8424,0;3.9274,.0758,0;4.232,1.7838,0;-3.1492,4.97,0;2.9378,.2523,0;3.2424,1.9603,0;-2.7709,4.0427,0;1.5001,-3.7946,0;3.1326,-3.2067,0;2.8255,-4.9143,0;-2.3837,5.6133,0;2.5903,1.1954,0;2.1433,-3.0288,0;1.8362,-4.7364,0;3.4787,-4.1504,0;-1.7718,4.1135,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8031,-2.0885,0;-1.1275,3.3488,0;1.1897,-5.4994,0;4.463,-4.3274,0;0,2.0104,0;-1.5317,5.089,0;1.4629,-1.1481,0;1.9526,-6.1458,0;.4268,-4.8529,0;.5432,-6.2623,0;4.6399,-3.3432,0;4.286,-5.3116,0;5.4472,-4.5043,0;5.0617,.7546,0;4.0982,-.3942,0;4.5547,2.1657,0;-3.6346,5.09,0;2.6168,-.1311,0;3.0737,2.431,0;-3.0349,3.6181,0;1.008,-3.7061,0;3.4542,-2.8238,0;2.9936,-5.3853,0;-2.4204,6.112,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.36,.5838,0;1.3329,-2.2586,0;2.2732,-1.9184,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL100141_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100141_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100141_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100141_p7.sdf