CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105927_p0 (6184)

Formula C₁₆H₁₈F₃NO₃

MW 329.32

InChIKey FVFAVUOVQHVWPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 3.3051

PSA 38.77

MR 80.6365

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.51149

PM7_Total_Energy_ev -4678.01277

PM7_Electronic_Energy_ev -30505.82923

PM7_Dipole_Debye 2.95735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 325.95

PM7_COSMO_Volue_cubic_ang 365.25

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.927

PM7_Electronigativity_ev 4.927

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.9403257025193796

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

SMILES c1cc(ccc1C(=O)OC2CC3CCC(C2)N3C)OC(F)(F)F

Canonical_SMILES CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1ccc(cc1)OC(F)(F)F

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

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/t11-,12+,14-

AuxInfo 1/0/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)/rA:41cCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHH/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;/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;;-2.0701,4.8241,0;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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;

Duplicates CHEMBL105927_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105927_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105927_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105927_p0.sdf

Formula	C₁₆H₁₈F₃NO₃
MW	329.32
InChIKey	FVFAVUOVQHVWPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	3.3051
PSA	38.77
MR	80.6365
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.51149
PM7_Total_Energy_ev	-4678.01277
PM7_Electronic_Energy_ev	-30505.82923
PM7_Dipole_Debye	2.95735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	325.95
PM7_COSMO_Volue_cubic_ang	365.25
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.927
PM7_Electronigativity_ev	4.927
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.9403257025193796
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-(trifluoromethoxy)benzoate
SMILES	c1cc(ccc1C(=O)OC2CC3CCC(C2)N3C)OC(F)(F)F
Canonical_SMILES	CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1ccc(cc1)OC(F)(F)F
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
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/t11-,12+,14-
AuxInfo	1/0/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)/rA:41cCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHH/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;/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;;-2.0701,4.8241,0;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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;
Duplicates	CHEMBL105927_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105927_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105927_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105927_p0.sdf