CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194963_p0 (108151)

Formula C₇H₈F₃NO

MW 179.15

InChIKey ROYYYTOVBUUPDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.7658

PSA 39.16

MR 36.3494

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.02845

PM7_Total_Energy_ev -2846.09969

PM7_Electronic_Energy_ev -12933.68988

PM7_Dipole_Debye 5.21569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 189.88

PM7_COSMO_Volue_cubic_ang 191.67

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 9.438

PM7_Global_Hardness_ev 4.719

PM7_Global_Softness_ev 0.21190930281839374

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -1.17975

PM7_Electrophilicity_ev 2.563738186056368

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

SMILES c1c(c(oc1C)C(F)(F)F)CN

Canonical_SMILES NCc1cc(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

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

AuxInfo 1/0/N:5,1,6,3,2,4,7,10,11,12,8,9/E:(8,9,10)/rA:20nCCCCCCCNOFFFHHHHHHHH/rB:s1;d1;d2;s3;s2;s4;s6;s3s4;s7;s7;s7;s1;s5;s5;s5;s6;s6;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;2.6724,-1.5678,0;1.9712,-2.076,0;

Duplicates ChEBI194963_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194963_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194963_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194963_p0.sdf

Formula	C₇H₈F₃NO
MW	179.15
InChIKey	ROYYYTOVBUUPDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.7658
PSA	39.16
MR	36.3494
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.02845
PM7_Total_Energy_ev	-2846.09969
PM7_Electronic_Energy_ev	-12933.68988
PM7_Dipole_Debye	5.21569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	189.88
PM7_COSMO_Volue_cubic_ang	191.67
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	9.438
PM7_Global_Hardness_ev	4.719
PM7_Global_Softness_ev	0.21190930281839374
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-1.17975
PM7_Electrophilicity_ev	2.563738186056368
OPENEYE_Name	[5-methyl-2-(trifluoromethyl)-3-furyl]methanamine
SMILES	c1c(c(oc1C)C(F)(F)F)CN
Canonical_SMILES	NCc1cc(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
InChI_3D	1S/C7H8F3NO/c1-4-2-5(3-11)6(12-4)7(8,9)10/h2H,3,11H2,1H3
AuxInfo	1/0/N:5,1,6,3,2,4,7,10,11,12,8,9/E:(8,9,10)/rA:20nCCCCCCCNOFFFHHHHHHHH/rB:s1;d1;d2;s3;s2;s4;s6;s3s4;s7;s7;s7;s1;s5;s5;s5;s6;s6;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;2.6724,-1.5678,0;1.9712,-2.076,0;
Duplicates	ChEBI194963_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194963_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194963_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194963_p0.sdf