CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104328_s0 (4490)

Formula C₁₂H₁₂F₃NO₂

MW 259.23

InChIKey LAQHRWLJPYPTHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.0406

PSA 40.54

MR 61.5798

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.53397

PM7_Total_Energy_ev -3810.69929

PM7_Electronic_Energy_ev -22247.43698

PM7_Dipole_Debye 4.66264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.963

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 252.71

PM7_COSMO_Volue_cubic_ang 284.97

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.963

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -5.413

PM7_Electronigativity_ev 5.413

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 3.219842747252747

OPENEYE_Name (5~{S})-5-hydroxy-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

SMILES c1cc(cc(c1)C(F)(F)F)C2(CCC(=O)N2C)O

Canonical_SMILES O=C1CC[C@](N1C)(O)c1cccc(c1)C(F)(F)F

InChI 1/C12H12F3NO2/c1-16-10(17)5-6-11(16,18)8-3-2-4-9(7-8)12(13,14)15/h2-4,7,18H,5-6H2,1H3

InChI_3D 1S/C12H12F3NO2/c1-16-10(17)5-6-11(16,18)8-3-2-4-9(7-8)12(13,14)15/h2-4,7,18H,5-6H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:11,1,2,3,8,9,4,5,6,7,10,12,16,17,18,13,14,15/E:(13,14,15)/rA:30cCCCCCCCCCCCCNOOFFFHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s5s9;;s6;s7s10s11;d7;s10;s12;s12;s12;s1;s2;s3;s4;s8;s8;s9;s9;s11;s11;s11;s15;/rC:4.6363,.4181,0;3.7217,.8225,0;4.7411,-.5816,0;3.0155,-.7625,0;2.9108,.2372,0;3.9312,-1.177,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;4.0355,-2.1715,0;.5008,1.5426,0;-1.2577,1.2604,0;1.8142,1.8173,0;5.03,-2.0673,0;3.0409,-2.2758,0;4.1397,-3.1661,0;5.0405,.7125,0;3.6696,1.3197,0;5.1984,-.7838,0;2.6101,-1.0551,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;2.3142,1.8168,0;

Duplicates CHEMBL104328_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104328_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104328_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104328_s0.sdf

Formula	C₁₂H₁₂F₃NO₂
MW	259.23
InChIKey	LAQHRWLJPYPTHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.0406
PSA	40.54
MR	61.5798
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.53397
PM7_Total_Energy_ev	-3810.69929
PM7_Electronic_Energy_ev	-22247.43698
PM7_Dipole_Debye	4.66264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.963
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	252.71
PM7_COSMO_Volue_cubic_ang	284.97
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.963
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-5.413
PM7_Electronigativity_ev	5.413
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	3.219842747252747
OPENEYE_Name	(5~{S})-5-hydroxy-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CCC(=O)N2C)O
Canonical_SMILES	O=C1CC[C@](N1C)(O)c1cccc(c1)C(F)(F)F
InChI	1/C12H12F3NO2/c1-16-10(17)5-6-11(16,18)8-3-2-4-9(7-8)12(13,14)15/h2-4,7,18H,5-6H2,1H3
InChI_3D	1S/C12H12F3NO2/c1-16-10(17)5-6-11(16,18)8-3-2-4-9(7-8)12(13,14)15/h2-4,7,18H,5-6H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:11,1,2,3,8,9,4,5,6,7,10,12,16,17,18,13,14,15/E:(13,14,15)/rA:30cCCCCCCCCCCCCNOOFFFHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s5s9;;s6;s7s10s11;d7;s10;s12;s12;s12;s1;s2;s3;s4;s8;s8;s9;s9;s11;s11;s11;s15;/rC:4.6363,.4181,0;3.7217,.8225,0;4.7411,-.5816,0;3.0155,-.7625,0;2.9108,.2372,0;3.9312,-1.177,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;4.0355,-2.1715,0;.5008,1.5426,0;-1.2577,1.2604,0;1.8142,1.8173,0;5.03,-2.0673,0;3.0409,-2.2758,0;4.1397,-3.1661,0;5.0405,.7125,0;3.6696,1.3197,0;5.1984,-.7838,0;2.6101,-1.0551,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;2.3142,1.8168,0;
Duplicates	CHEMBL104328_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104328_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104328_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104328_s0.sdf