CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195149 (108346)

Formula C₁₁H₁₂F₃NO₂S

MW 279.28

InChIKey PBXGXKFKCGMZHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.5086

PSA 45.76

MR 63.656

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.06192

PM7_Total_Energy_ev -3863.95951

PM7_Electronic_Energy_ev -22545.95047

PM7_Dipole_Debye 6.19467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 257.59

PM7_COSMO_Volue_cubic_ang 294.75

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -5.3555

PM7_Electronigativity_ev 5.3555

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 3.4059351917824485

OPENEYE_Name 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine

SMILES c1cc(cc(c1)S(=O)(=O)N2CCCC2)C(F)(F)F

Canonical_SMILES O=S(=O)(c1cccc(c1)C(F)(F)F)N1CCCC1

InChI 1/C11H12F3NO2S/c12-11(13,14)9-4-3-5-10(8-9)18(16,17)15-6-1-2-7-15/h3-5,8H,1-2,6-7H2

InChI_3D 1S/C11H12F3NO2S/c12-11(13,14)9-4-3-5-10(8-9)18(16,17)15-6-1-2-7-15/h3-5,8H,1-2,6-7H2

AuxInfo 1/0/N:7,8,1,2,3,9,10,4,5,6,11,15,16,17,12,13,14,18/E:(1,2)(6,7)(12,13,14)(16,17)/CRV:18.6/rA:30nCCCCCCCCCCCNOOFFFSHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s5;s9s10;;;s11;s11;s11;s6s12d13d14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/rC:1.3629,5.0568,0;.4947,5.553,0;1.3645,4.0516,0;-.3705,4.049,0;-.3721,5.0542,0;.4977,3.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2381,5.5541,0;.5008,1.5426,0;1.4993,2.5441,0;-.5007,2.5411,0;-1.7381,4.688,0;-.7382,6.4202,0;-2.1042,6.054,0;.4993,2.5426,0;1.7952,5.3081,0;.4939,6.053,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates ChEBI195149

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195149.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195149.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195149.sdf

Formula	C₁₁H₁₂F₃NO₂S
MW	279.28
InChIKey	PBXGXKFKCGMZHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.5086
PSA	45.76
MR	63.656
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.06192
PM7_Total_Energy_ev	-3863.95951
PM7_Electronic_Energy_ev	-22545.95047
PM7_Dipole_Debye	6.19467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	257.59
PM7_COSMO_Volue_cubic_ang	294.75
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-5.3555
PM7_Electronigativity_ev	5.3555
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	3.4059351917824485
OPENEYE_Name	1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILES	c1cc(cc(c1)S(=O)(=O)N2CCCC2)C(F)(F)F
Canonical_SMILES	O=S(=O)(c1cccc(c1)C(F)(F)F)N1CCCC1
InChI	1/C11H12F3NO2S/c12-11(13,14)9-4-3-5-10(8-9)18(16,17)15-6-1-2-7-15/h3-5,8H,1-2,6-7H2
InChI_3D	1S/C11H12F3NO2S/c12-11(13,14)9-4-3-5-10(8-9)18(16,17)15-6-1-2-7-15/h3-5,8H,1-2,6-7H2
AuxInfo	1/0/N:7,8,1,2,3,9,10,4,5,6,11,15,16,17,12,13,14,18/E:(1,2)(6,7)(12,13,14)(16,17)/CRV:18.6/rA:30nCCCCCCCCCCCNOOFFFSHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s5;s9s10;;;s11;s11;s11;s6s12d13d14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/rC:1.3629,5.0568,0;.4947,5.553,0;1.3645,4.0516,0;-.3705,4.049,0;-.3721,5.0542,0;.4977,3.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2381,5.5541,0;.5008,1.5426,0;1.4993,2.5441,0;-.5007,2.5411,0;-1.7381,4.688,0;-.7382,6.4202,0;-2.1042,6.054,0;.4993,2.5426,0;1.7952,5.3081,0;.4939,6.053,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	ChEBI195149
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195149.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195149.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195149.sdf