CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105927_p7 (6185)

Formula C₁₆H₁₉F₃NO₃

MW 330.33

InChIKey FVFAVUOVQHVWPQ-NKBZEHASNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 3.5193

PSA 39.97

MR 81.5992

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.55938

PM7_Total_Energy_ev -4685.21946

PM7_Electronic_Energy_ev -30905.39025

PM7_Dipole_Debye 24.81441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.132

PM7_LUMO_Energy_ev -3.752

PM7_COSMO_Area_square_ang 328.26

PM7_COSMO_Volue_cubic_ang 368.97

PM7_Electron_Affinity_ev 3.752

PM7_Ionization_Energy_ev 12.132

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -7.942

PM7_Electronigativity_ev 7.942

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 7.52689307875895

OPENEYE_Name [(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-(trifluoromethoxy)benzoate

SMILES c1cc(ccc1C(=O)OC2CC3CCC(C2)[NH+]3C)OC(F)(F)F

Canonical_SMILES O=C(c1ccc(cc1)OC(F)(F)F)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C

InChI 1/C16H18F3NO3/c1-20-11-4-5-12(20)9-14(8-11)22-15(21)10-2-6-13(7-3-10)23-16(17,18)19/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3/p+1/fC16H19F3NO3/h20H/q+1

InChI_3D 1S/C16H18F3NO3/c1-20-11-4-5-12(20)9-14(8-11)22-15(21)10-2-6-13(7-3-10)23-16(17,18)19/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3/p+1/t11-,12+,14-

AuxInfo 1/1/N:15,1,2,8,9,3,4,10,11,5,12,13,6,14,7,16,21,22,23,17,18,20,19/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18,19)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;;s8s10;s9s11;s10s11;;;s12s13s15;d7;s6s16;s7s14;s16;s16;s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s17;/rC:3.2327,1.2408,0;2.96,-.4726,0;4.2254,1.0828,0;3.9527,-.6306,0;2.605,.4623,0;4.5905,.1463,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;6.9486,.6479,0;-1.9728,3.8288,0;1.2598,1.5533,0;6.3187,-.1287,0;.9876,-.1572,0;6.1719,1.2779,0;7.7253,.018,0;7.5785,1.4246,0;3.0532,1.7075,0;2.6445,-.8605,0;4.5392,1.4721,0;4.1302,-1.098,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;

Duplicates CHEMBL105927_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105927_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105927_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105927_p7.sdf

Formula	C₁₆H₁₉F₃NO₃
MW	330.33
InChIKey	FVFAVUOVQHVWPQ-NKBZEHASNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	3.5193
PSA	39.97
MR	81.5992
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.55938
PM7_Total_Energy_ev	-4685.21946
PM7_Electronic_Energy_ev	-30905.39025
PM7_Dipole_Debye	24.81441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.132
PM7_LUMO_Energy_ev	-3.752
PM7_COSMO_Area_square_ang	328.26
PM7_COSMO_Volue_cubic_ang	368.97
PM7_Electron_Affinity_ev	3.752
PM7_Ionization_Energy_ev	12.132
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-7.942
PM7_Electronigativity_ev	7.942
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	7.52689307875895
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-(trifluoromethoxy)benzoate
SMILES	c1cc(ccc1C(=O)OC2CC3CCC(C2)[NH+]3C)OC(F)(F)F
Canonical_SMILES	O=C(c1ccc(cc1)OC(F)(F)F)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
InChI	1/C16H18F3NO3/c1-20-11-4-5-12(20)9-14(8-11)22-15(21)10-2-6-13(7-3-10)23-16(17,18)19/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3/p+1/fC16H19F3NO3/h20H/q+1
InChI_3D	1S/C16H18F3NO3/c1-20-11-4-5-12(20)9-14(8-11)22-15(21)10-2-6-13(7-3-10)23-16(17,18)19/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3/p+1/t11-,12+,14-
AuxInfo	1/1/N:15,1,2,8,9,3,4,10,11,5,12,13,6,14,7,16,21,22,23,17,18,20,19/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18,19)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;;s8s10;s9s11;s10s11;;;s12s13s15;d7;s6s16;s7s14;s16;s16;s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s17;/rC:3.2327,1.2408,0;2.96,-.4726,0;4.2254,1.0828,0;3.9527,-.6306,0;2.605,.4623,0;4.5905,.1463,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;6.9486,.6479,0;-1.9728,3.8288,0;1.2598,1.5533,0;6.3187,-.1287,0;.9876,-.1572,0;6.1719,1.2779,0;7.7253,.018,0;7.5785,1.4246,0;3.0532,1.7075,0;2.6445,-.8605,0;4.5392,1.4721,0;4.1302,-1.098,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;
Duplicates	CHEMBL105927_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105927_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105927_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105927_p7.sdf