CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32276 (10195)

Formula C₁₈H₁₈F₃NO₂

MW 337.35

InChIKey JDLSRXWHEBFHNC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 5.4789

PSA 38.33

MR 86.6882

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.92766

PM7_Total_Energy_ev -4628.33197

PM7_Electronic_Energy_ev -31597.29749

PM7_Dipole_Debye 4.12525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 345.65

PM7_COSMO_Volue_cubic_ang 396.18

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 2.914320989236289

OPENEYE_Name butyl 2-[3-(trifluoromethyl)anilino]benzoate

SMILES c1ccc(c(c1)C(=O)OCCCC)Nc2cccc(c2)C(F)(F)F

Canonical_SMILES CCCCOC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F

InChI 1/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3

InChI_3D 1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3

AuxInfo 1/0/N:14,15,16,1,2,3,5,7,4,6,17,8,10,11,9,12,13,18,22,23,24,19,20,21/E:(19,20,21)/rA:42nCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;s9;;s14;s15;s16;s10;s11s12;d13;s13s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;-.8675,.4975,0;-3.2595,3.8906,0;.8675,.4975,0;-3.2566,4.8906,0;-.8675,1.5027,0;-2.389,3.388,0;-1.5215,4.8905,0;.8675,1.5027,0;-2.392,5.3931,0;-1.5155,3.8854,0;0,2.0104,0;2.3856,2.3732,0;3.2384,-2.1293,0;3.2413,-1.1293,0;3.2443,-.1293,0;3.2472,.8707,0;-2.3935,6.3931,0;0,3.0104,0;2.3886,3.3732,0;3.2502,1.8707,0;-1.3935,6.3946,0;-3.3935,6.3917,0;-2.3949,7.3931,0;0,-.5,0;-1.3001,.2469,0;-3.6929,3.6412,0;1.3001,.2469,0;-3.6896,5.1406,0;-1.3012,1.7514,0;-2.3905,2.888,0;-1.0892,5.1418,0;3.7384,-2.1308,0;2.7384,-2.1278,0;3.2369,-2.6293,0;2.7413,-1.1278,0;3.7413,-1.1308,0;2.7443,-.1278,0;3.7443,-.1308,0;2.7472,.8722,0;3.7472,.8692,0;.433,3.2604,0;

Duplicates ChEBI32276

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32276.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32276.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32276.sdf

Formula	C₁₈H₁₈F₃NO₂
MW	337.35
InChIKey	JDLSRXWHEBFHNC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	5.4789
PSA	38.33
MR	86.6882
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.92766
PM7_Total_Energy_ev	-4628.33197
PM7_Electronic_Energy_ev	-31597.29749
PM7_Dipole_Debye	4.12525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	345.65
PM7_COSMO_Volue_cubic_ang	396.18
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	2.914320989236289
OPENEYE_Name	butyl 2-[3-(trifluoromethyl)anilino]benzoate
SMILES	c1ccc(c(c1)C(=O)OCCCC)Nc2cccc(c2)C(F)(F)F
Canonical_SMILES	CCCCOC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
InChI	1/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3
InChI_3D	1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3
AuxInfo	1/0/N:14,15,16,1,2,3,5,7,4,6,17,8,10,11,9,12,13,18,22,23,24,19,20,21/E:(19,20,21)/rA:42nCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;s9;;s14;s15;s16;s10;s11s12;d13;s13s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;-.8675,.4975,0;-3.2595,3.8906,0;.8675,.4975,0;-3.2566,4.8906,0;-.8675,1.5027,0;-2.389,3.388,0;-1.5215,4.8905,0;.8675,1.5027,0;-2.392,5.3931,0;-1.5155,3.8854,0;0,2.0104,0;2.3856,2.3732,0;3.2384,-2.1293,0;3.2413,-1.1293,0;3.2443,-.1293,0;3.2472,.8707,0;-2.3935,6.3931,0;0,3.0104,0;2.3886,3.3732,0;3.2502,1.8707,0;-1.3935,6.3946,0;-3.3935,6.3917,0;-2.3949,7.3931,0;0,-.5,0;-1.3001,.2469,0;-3.6929,3.6412,0;1.3001,.2469,0;-3.6896,5.1406,0;-1.3012,1.7514,0;-2.3905,2.888,0;-1.0892,5.1418,0;3.7384,-2.1308,0;2.7384,-2.1278,0;3.2369,-2.6293,0;2.7413,-1.1278,0;3.7413,-1.1308,0;2.7443,-.1278,0;3.7443,-.1308,0;2.7472,.8722,0;3.7472,.8692,0;.433,3.2604,0;
Duplicates	ChEBI32276
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32276.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32276.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32276.sdf