CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194886 (108075)

Formula C₇H₆F₃NO₂

MW 193.13

InChIKey NXCKENOPYUWPSU-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 2.406

PSA 56.23

MR 36.7709

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.64886

PM7_Total_Energy_ev -3114.85078

PM7_Electronic_Energy_ev -14252.96477

PM7_Dipole_Debye 7.08273

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.085

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 191.96

PM7_COSMO_Volue_cubic_ang 193.02

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 10.085

PM7_Energy_Gap_ev 9.228

PM7_Global_Hardness_ev 4.614

PM7_Global_Softness_ev 0.21673168617251842

PM7_Chemical_Potential_ev -5.471

PM7_Electronigativity_ev 5.471

PM7_Back_Donation_Energy_ev -1.1535

PM7_Electrophilicity_ev 3.24358918508886

OPENEYE_Name 5-methyl-2-(trifluoromethyl)furan-3-carboxamide

SMILES c1c(c(oc1C)C(F)(F)F)C(=O)N

Canonical_SMILES Cc1cc(c(o1)C(F)(F)F)C(=O)N

InChI 1/C7H6F3NO2/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H2,11,12)/f/h11H2

InChI_3D 1S/C7H6F3NO2/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H2,11,12)

AuxInfo 1/1/N:6,1,3,2,4,5,7,11,12,13,8,9,10/E:(8,9,10)/F:m/E:m/rA:19nCCCCCCCNOOFFFHHHHHH/rB:s1;d1;d2;s2;s3;s4;s5;d5;s3s4;s7;s7;s7;s1;s6;s6;s6;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;1.9571,2.211,0;2.5725,.308,0;3.2163,1.5672,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.4739,-2.1276,0;.6831,-1.7744,0;

Duplicates ChEBI194886

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194886.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194886.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194886.sdf

Formula	C₇H₆F₃NO₂
MW	193.13
InChIKey	NXCKENOPYUWPSU-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	2.406
PSA	56.23
MR	36.7709
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.64886
PM7_Total_Energy_ev	-3114.85078
PM7_Electronic_Energy_ev	-14252.96477
PM7_Dipole_Debye	7.08273
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.085
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	191.96
PM7_COSMO_Volue_cubic_ang	193.02
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	10.085
PM7_Energy_Gap_ev	9.228
PM7_Global_Hardness_ev	4.614
PM7_Global_Softness_ev	0.21673168617251842
PM7_Chemical_Potential_ev	-5.471
PM7_Electronigativity_ev	5.471
PM7_Back_Donation_Energy_ev	-1.1535
PM7_Electrophilicity_ev	3.24358918508886
OPENEYE_Name	5-methyl-2-(trifluoromethyl)furan-3-carboxamide
SMILES	c1c(c(oc1C)C(F)(F)F)C(=O)N
Canonical_SMILES	Cc1cc(c(o1)C(F)(F)F)C(=O)N
InChI	1/C7H6F3NO2/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H2,11,12)/f/h11H2
InChI_3D	1S/C7H6F3NO2/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H2,11,12)
AuxInfo	1/1/N:6,1,3,2,4,5,7,11,12,13,8,9,10/E:(8,9,10)/F:m/E:m/rA:19nCCCCCCCNOOFFFHHHHHH/rB:s1;d1;d2;s2;s3;s4;s5;d5;s3s4;s7;s7;s7;s1;s6;s6;s6;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;1.9571,2.211,0;2.5725,.308,0;3.2163,1.5672,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.4739,-2.1276,0;.6831,-1.7744,0;
Duplicates	ChEBI194886
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194886.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194886.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194886.sdf