CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104659_s0 (4839)

Formula C₁₃H₁₄F₃NO₂

MW 273.26

InChIKey ZZYOSARVKQOTEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

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 2.44

logP 2.4307

PSA 40.54

MR 66.3868

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.32994

PM7_Total_Energy_ev -3960.71724

PM7_Electronic_Energy_ev -24292.54852

PM7_Dipole_Debye 4.69782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.956

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 268.61

PM7_COSMO_Volue_cubic_ang 307.22

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 9.956

PM7_Energy_Gap_ev 9.104

PM7_Global_Hardness_ev 4.552

PM7_Global_Softness_ev 0.21968365553602812

PM7_Chemical_Potential_ev -5.404

PM7_Electronigativity_ev 5.404

PM7_Back_Donation_Energy_ev -1.138

PM7_Electrophilicity_ev 3.2077346221441125

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

SMILES c1cc(cc(c1)C(F)(F)F)C2(CCC(=O)N2CC)O

Canonical_SMILES CCN1C(=O)CC[C@]1(O)c1cccc(c1)C(F)(F)F

InChI 1/C13H14F3NO2/c1-2-17-11(18)6-7-12(17,19)9-4-3-5-10(8-9)13(14,15)16/h3-5,8,19H,2,6-7H2,1H3

InChI_3D 1S/C13H14F3NO2/c1-2-17-11(18)6-7-12(17,19)9-4-3-5-10(8-9)13(14,15)16/h3-5,8,19H,2,6-7H2,1H3/t12-/m0/s1

AuxInfo 1/0/N:11,12,1,2,3,8,9,4,5,6,7,10,13,17,18,19,14,15,16/E:(14,15,16)/rA:33cCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s5s9;;s11;s6;s7s10s12;d7;s10;s13;s13;s13;s1;s2;s3;s4;s8;s8;s9;s9;s11;s11;s11;s12;s12;s16;/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;.4977,3.5426,0;.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;-.0023,3.5418,0;.9977,3.5434,0;.497,4.0426,0;.9993,2.5434,0;-.0007,2.5418,0;2.3142,1.8168,0;

Duplicates CHEMBL104659_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104659_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104659_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104659_s0.sdf

Formula	C₁₃H₁₄F₃NO₂
MW	273.26
InChIKey	ZZYOSARVKQOTEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
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	2.44
logP	2.4307
PSA	40.54
MR	66.3868
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.32994
PM7_Total_Energy_ev	-3960.71724
PM7_Electronic_Energy_ev	-24292.54852
PM7_Dipole_Debye	4.69782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.956
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	268.61
PM7_COSMO_Volue_cubic_ang	307.22
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	9.956
PM7_Energy_Gap_ev	9.104
PM7_Global_Hardness_ev	4.552
PM7_Global_Softness_ev	0.21968365553602812
PM7_Chemical_Potential_ev	-5.404
PM7_Electronigativity_ev	5.404
PM7_Back_Donation_Energy_ev	-1.138
PM7_Electrophilicity_ev	3.2077346221441125
OPENEYE_Name	(5~{S})-1-ethyl-5-hydroxy-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CCC(=O)N2CC)O
Canonical_SMILES	CCN1C(=O)CC[C@]1(O)c1cccc(c1)C(F)(F)F
InChI	1/C13H14F3NO2/c1-2-17-11(18)6-7-12(17,19)9-4-3-5-10(8-9)13(14,15)16/h3-5,8,19H,2,6-7H2,1H3
InChI_3D	1S/C13H14F3NO2/c1-2-17-11(18)6-7-12(17,19)9-4-3-5-10(8-9)13(14,15)16/h3-5,8,19H,2,6-7H2,1H3/t12-/m0/s1
AuxInfo	1/0/N:11,12,1,2,3,8,9,4,5,6,7,10,13,17,18,19,14,15,16/E:(14,15,16)/rA:33cCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s5s9;;s11;s6;s7s10s12;d7;s10;s13;s13;s13;s1;s2;s3;s4;s8;s8;s9;s9;s11;s11;s11;s12;s12;s16;/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;.4977,3.5426,0;.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;-.0023,3.5418,0;.9977,3.5434,0;.497,4.0426,0;.9993,2.5434,0;-.0007,2.5418,0;2.3142,1.8168,0;
Duplicates	CHEMBL104659_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104659_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104659_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104659_s0.sdf