CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188691 (102995)

Formula C₁₁H₈F₂

MW 178.18

InChIKey BVMYLIYGDBEEAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.7774

PSA 0

MR 49.016

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.07863

PM7_Total_Energy_ev -2389.92873

PM7_Electronic_Energy_ev -11703.70936

PM7_Dipole_Debye 2.72324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 194.61

PM7_COSMO_Volue_cubic_ang 202.4

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 3.2685171900721794

OPENEYE_Name 1-(difluoromethyl)naphthalene

SMILES c1ccc2c(c1)cccc2C(F)F

Canonical_SMILES FC(c1cccc2c1cccc2)F

InChI 1/C11H8F2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H

InChI_3D 1S/C11H8F2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,13/E:(12,13)/rA:21nCCCCCCCCCCCFFHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s11;s11;s1;s2;s3;s4;s5;s6;s7;s11;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5985,2.5124,0;3.5985,2.5151,0;2.5959,3.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.0985,2.5111,0;

Duplicates ChEBI188691

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188691.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188691.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188691.sdf

Formula	C₁₁H₈F₂
MW	178.18
InChIKey	BVMYLIYGDBEEAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.7774
PSA	0
MR	49.016
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.07863
PM7_Total_Energy_ev	-2389.92873
PM7_Electronic_Energy_ev	-11703.70936
PM7_Dipole_Debye	2.72324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	194.61
PM7_COSMO_Volue_cubic_ang	202.4
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	3.2685171900721794
OPENEYE_Name	1-(difluoromethyl)naphthalene
SMILES	c1ccc2c(c1)cccc2C(F)F
Canonical_SMILES	FC(c1cccc2c1cccc2)F
InChI	1/C11H8F2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
InChI_3D	1S/C11H8F2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,13/E:(12,13)/rA:21nCCCCCCCCCCCFFHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s11;s11;s1;s2;s3;s4;s5;s6;s7;s11;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5985,2.5124,0;3.5985,2.5151,0;2.5959,3.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.0985,2.5111,0;
Duplicates	ChEBI188691
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188691.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188691.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188691.sdf