CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188652 (102961)

Formula C₁₁H₁₀F₃NO

MW 229.21

InChIKey DVTYJMQWZHKOTG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.0715

PSA 20.31

MR 55.883

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.41803

PM7_Total_Energy_ev -3364.9727

PM7_Electronic_Energy_ev -18044.31548

PM7_Dipole_Debye 4.50065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.712

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 230.08

PM7_COSMO_Volue_cubic_ang 245.08

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 9.712

PM7_Energy_Gap_ev 9.499

PM7_Global_Hardness_ev 4.7495

PM7_Global_Softness_ev 0.21054847878724076

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -1.187375

PM7_Electrophilicity_ev 2.5925261869670493

OPENEYE_Name 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2,2,2-trifluoro-ethanone

SMILES c1ccc2c(c1)CCN(C2)C(=O)C(F)(F)F

Canonical_SMILES O=C(C(F)(F)F)N1CCc2c(C1)cccc2

InChI 1/C11H10F3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-4H,5-7H2

InChI_3D 1S/C11H10F3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-4H,5-7H2

AuxInfo 1/0/N:1,2,3,4,8,10,9,5,6,7,11,14,15,16,12,13/E:(12,13,14)/rA:26nCCCCCCCCCCCNOFFFHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8;s7;s7s9s10;d7;s11;s11;s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;5.005,1.8683,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8683,1.3637,0;3.4848,1.0014,0;5.0103,2.8683,0;6.3729,2.227,0;5.3637,.5003,0;6.7317,.8591,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;

Duplicates ChEBI188652

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188652.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188652.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188652.sdf

Formula	C₁₁H₁₀F₃NO
MW	229.21
InChIKey	DVTYJMQWZHKOTG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.0715
PSA	20.31
MR	55.883
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.41803
PM7_Total_Energy_ev	-3364.9727
PM7_Electronic_Energy_ev	-18044.31548
PM7_Dipole_Debye	4.50065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.712
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	230.08
PM7_COSMO_Volue_cubic_ang	245.08
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	9.712
PM7_Energy_Gap_ev	9.499
PM7_Global_Hardness_ev	4.7495
PM7_Global_Softness_ev	0.21054847878724076
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-1.187375
PM7_Electrophilicity_ev	2.5925261869670493
OPENEYE_Name	1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2,2,2-trifluoro-ethanone
SMILES	c1ccc2c(c1)CCN(C2)C(=O)C(F)(F)F
Canonical_SMILES	O=C(C(F)(F)F)N1CCc2c(C1)cccc2
InChI	1/C11H10F3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-4H,5-7H2
InChI_3D	1S/C11H10F3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-4H,5-7H2
AuxInfo	1/0/N:1,2,3,4,8,10,9,5,6,7,11,14,15,16,12,13/E:(12,13,14)/rA:26nCCCCCCCCCCCNOFFFHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8;s7;s7s9s10;d7;s11;s11;s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;5.005,1.8683,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8683,1.3637,0;3.4848,1.0014,0;5.0103,2.8683,0;6.3729,2.227,0;5.3637,.5003,0;6.7317,.8591,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;
Duplicates	ChEBI188652
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188652.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188652.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188652.sdf