CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104448_s0 (4622)

Formula C₁₅H₁₈F₃NO₂

MW 301.31

InChIKey BLRDASGFCGHOHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 4

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 3.43

logP 3.2109

PSA 40.54

MR 76.0008

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.4315

PM7_Total_Energy_ev -4260.61063

PM7_Electronic_Energy_ev -28275.02617

PM7_Dipole_Debye 4.71626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.896

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 301.82

PM7_COSMO_Volue_cubic_ang 351.3

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 9.896

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -5.369

PM7_Electronigativity_ev 5.369

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 3.183803954053457

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

SMILES c1cc(cc(c1)C(F)(F)F)C2(CCC(=O)N2CCCC)O

Canonical_SMILES CCCCN1C(=O)CC[C@]1(O)c1cccc(c1)C(F)(F)F

InChI 1/C15H18F3NO2/c1-2-3-9-19-13(20)7-8-14(19,21)11-5-4-6-12(10-11)15(16,17)18/h4-6,10,21H,2-3,7-9H2,1H3

InChI_3D 1S/C15H18F3NO2/c1-2-3-9-19-13(20)7-8-14(19,21)11-5-4-6-12(10-11)15(16,17)18/h4-6,10,21H,2-3,7-9H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:11,12,13,1,2,3,8,9,14,4,5,6,7,10,15,19,20,21,16,17,18/E:(16,17,18)/rA:39cCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s5s9;;s11;s12;s13;s6;s7s10s14;d7;s10;s15;s15;s15;s1;s2;s3;s4;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;/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;.4947,5.5426,0;.4962,4.5426,0;.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;-.0053,5.5418,0;.9947,5.5434,0;.4939,6.0426,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.3142,1.8168,0;

Duplicates CHEMBL104448_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104448_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104448_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104448_s0.sdf

Formula	C₁₅H₁₈F₃NO₂
MW	301.31
InChIKey	BLRDASGFCGHOHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	4
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	3.43
logP	3.2109
PSA	40.54
MR	76.0008
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.4315
PM7_Total_Energy_ev	-4260.61063
PM7_Electronic_Energy_ev	-28275.02617
PM7_Dipole_Debye	4.71626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.896
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	301.82
PM7_COSMO_Volue_cubic_ang	351.3
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	9.896
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-5.369
PM7_Electronigativity_ev	5.369
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	3.183803954053457
OPENEYE_Name	(5~{S})-1-butyl-5-hydroxy-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CCC(=O)N2CCCC)O
Canonical_SMILES	CCCCN1C(=O)CC[C@]1(O)c1cccc(c1)C(F)(F)F
InChI	1/C15H18F3NO2/c1-2-3-9-19-13(20)7-8-14(19,21)11-5-4-6-12(10-11)15(16,17)18/h4-6,10,21H,2-3,7-9H2,1H3
InChI_3D	1S/C15H18F3NO2/c1-2-3-9-19-13(20)7-8-14(19,21)11-5-4-6-12(10-11)15(16,17)18/h4-6,10,21H,2-3,7-9H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:11,12,13,1,2,3,8,9,14,4,5,6,7,10,15,19,20,21,16,17,18/E:(16,17,18)/rA:39cCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s5s9;;s11;s12;s13;s6;s7s10s14;d7;s10;s15;s15;s15;s1;s2;s3;s4;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;/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;.4947,5.5426,0;.4962,4.5426,0;.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;-.0053,5.5418,0;.9947,5.5434,0;.4939,6.0426,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.3142,1.8168,0;
Duplicates	CHEMBL104448_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104448_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104448_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104448_s0.sdf