CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108762 (9385)

Formula C₁₆H₁₆F₃NO₂

MW 311.31

InChIKey OAQBJODRYMXPQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.4116

PSA 29.54

MR 77.921

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.23167

PM7_Total_Energy_ev -4354.82853

PM7_Electronic_Energy_ev -28928.08842

PM7_Dipole_Debye 3.48245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.355

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 299.75

PM7_COSMO_Volue_cubic_ang 356.46

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 8.355

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -4.5275

PM7_Electronigativity_ev 4.5275

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 2.677760450685826

OPENEYE_Name 2,2,2-trifluoro-~{N}-[2-(7-methoxy-1-naphthyl)ethyl]-~{N}-methyl-acetamide

SMILES c1cc2ccc(cc2c(c1)CCN(C(=O)C(F)(F)F)C)OC

Canonical_SMILES COc1ccc2c(c1)c(ccc2)CCN(C(=O)C(F)(F)F)C

InChI 1/C16H16F3NO2/c1-20(15(21)16(17,18)19)9-8-12-5-3-4-11-6-7-13(22-2)10-14(11)12/h3-7,10H,8-9H2,1-2H3

InChI_3D 1S/C16H16F3NO2/c1-20(15(21)16(17,18)19)9-8-12-5-3-4-11-6-7-13(22-2)10-14(11)12/h3-7,10H,8-9H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,4,3,5,14,15,6,7,9,10,8,11,16,20,21,22,17,18,19/E:(17,18,19)/rA:38nCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;;s9;s14;s11;s11s12s15;d11;s10s13;s16;s16;s16;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;1.7339,5.0135,0;.0019,5.0135,0;5.2056,1.0084,0;.8679,2.5135,0;.8679,3.5135,0;1.7339,6.0135,0;.8679,4.5135,0;2.5999,4.5135,0;4.3394,1.5081,0;2.7339,6.0135,0;.7339,6.0135,0;1.7339,7.0135,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;.2519,5.4465,0;-.2481,4.5805,0;-.4311,5.2635,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;1.3679,2.5135,0;.3679,2.5135,0;1.3679,3.5135,0;.3679,3.5135,0;

Duplicates CHEMBL108762

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108762.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108762.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108762.sdf

Formula	C₁₆H₁₆F₃NO₂
MW	311.31
InChIKey	OAQBJODRYMXPQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.4116
PSA	29.54
MR	77.921
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.23167
PM7_Total_Energy_ev	-4354.82853
PM7_Electronic_Energy_ev	-28928.08842
PM7_Dipole_Debye	3.48245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.355
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	299.75
PM7_COSMO_Volue_cubic_ang	356.46
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	8.355
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-4.5275
PM7_Electronigativity_ev	4.5275
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	2.677760450685826
OPENEYE_Name	2,2,2-trifluoro-~{N}-[2-(7-methoxy-1-naphthyl)ethyl]-~{N}-methyl-acetamide
SMILES	c1cc2ccc(cc2c(c1)CCN(C(=O)C(F)(F)F)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(ccc2)CCN(C(=O)C(F)(F)F)C
InChI	1/C16H16F3NO2/c1-20(15(21)16(17,18)19)9-8-12-5-3-4-11-6-7-13(22-2)10-14(11)12/h3-7,10H,8-9H2,1-2H3
InChI_3D	1S/C16H16F3NO2/c1-20(15(21)16(17,18)19)9-8-12-5-3-4-11-6-7-13(22-2)10-14(11)12/h3-7,10H,8-9H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,4,3,5,14,15,6,7,9,10,8,11,16,20,21,22,17,18,19/E:(17,18,19)/rA:38nCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;;s9;s14;s11;s11s12s15;d11;s10s13;s16;s16;s16;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;1.7339,5.0135,0;.0019,5.0135,0;5.2056,1.0084,0;.8679,2.5135,0;.8679,3.5135,0;1.7339,6.0135,0;.8679,4.5135,0;2.5999,4.5135,0;4.3394,1.5081,0;2.7339,6.0135,0;.7339,6.0135,0;1.7339,7.0135,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;.2519,5.4465,0;-.2481,4.5805,0;-.4311,5.2635,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;1.3679,2.5135,0;.3679,2.5135,0;1.3679,3.5135,0;.3679,3.5135,0;
Duplicates	CHEMBL108762
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108762.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108762.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108762.sdf