CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194963_p7 (108152)

Formula C₇H₉F₃NO

MW 180.15

InChIKey ROYYYTOVBUUPDX-MOLFCETGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.3487

PSA 40.78

MR 37.6071

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.03467

PM7_Total_Energy_ev -2852.70305

PM7_Electronic_Energy_ev -13261.16061

PM7_Dipole_Debye 10.98673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.485

PM7_LUMO_Energy_ev -4.598

PM7_COSMO_Area_square_ang 189.94

PM7_COSMO_Volue_cubic_ang 190.58

PM7_Electron_Affinity_ev 4.598

PM7_Ionization_Energy_ev 13.485

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -9.0415

PM7_Electronigativity_ev 9.0415

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 9.198685973894452

OPENEYE_Name [5-methyl-2-(trifluoromethyl)-3-furyl]methylammonium

SMILES c1c(c(oc1C)C(F)(F)F)C[NH3+]

Canonical_SMILES [NH3+]Cc1cc(oc1C(F)(F)F)C

InChI 1/C7H8F3NO/c1-4-2-5(3-11)6(12-4)7(8,9)10/h2H,3,11H2,1H3/p+1/fC7H9F3NO/h11H/q+1

InChI_3D 1S/C7H8F3NO/c1-4-2-5(3-11)6(12-4)7(8,9)10/h2H,3,11H2,1H3/p+1

AuxInfo 1/1/N:5,1,6,3,2,4,7,10,11,12,8,9/E:(8,9,10)/F:m/E:m/rA:21nCCCCCCCN+OFFFHHHHHHHHH/rB:s1;d1;d2;s3;s2;s4;s6;s3s4;s7;s7;s7;s1;s5;s5;s5;s6;s6;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;2.2648,1.2595,0;2.1751,-1.6195,0;.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;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;2.58,-1.326,0;2.4685,-2.0243,0;

Duplicates ChEBI194963_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194963_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194963_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194963_p7.sdf

Formula	C₇H₉F₃NO
MW	180.15
InChIKey	ROYYYTOVBUUPDX-MOLFCETGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.3487
PSA	40.78
MR	37.6071
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.03467
PM7_Total_Energy_ev	-2852.70305
PM7_Electronic_Energy_ev	-13261.16061
PM7_Dipole_Debye	10.98673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.485
PM7_LUMO_Energy_ev	-4.598
PM7_COSMO_Area_square_ang	189.94
PM7_COSMO_Volue_cubic_ang	190.58
PM7_Electron_Affinity_ev	4.598
PM7_Ionization_Energy_ev	13.485
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-9.0415
PM7_Electronigativity_ev	9.0415
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	9.198685973894452
OPENEYE_Name	[5-methyl-2-(trifluoromethyl)-3-furyl]methylammonium
SMILES	c1c(c(oc1C)C(F)(F)F)C[NH3+]
Canonical_SMILES	[NH3+]Cc1cc(oc1C(F)(F)F)C
InChI	1/C7H8F3NO/c1-4-2-5(3-11)6(12-4)7(8,9)10/h2H,3,11H2,1H3/p+1/fC7H9F3NO/h11H/q+1
InChI_3D	1S/C7H8F3NO/c1-4-2-5(3-11)6(12-4)7(8,9)10/h2H,3,11H2,1H3/p+1
AuxInfo	1/1/N:5,1,6,3,2,4,7,10,11,12,8,9/E:(8,9,10)/F:m/E:m/rA:21nCCCCCCCN+OFFFHHHHHHHHH/rB:s1;d1;d2;s3;s2;s4;s6;s3s4;s7;s7;s7;s1;s5;s5;s5;s6;s6;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;2.2648,1.2595,0;2.1751,-1.6195,0;.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;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;2.58,-1.326,0;2.4685,-2.0243,0;
Duplicates	ChEBI194963_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194963_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194963_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194963_p7.sdf