CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188636 (102944)

Formula C₁₃H₁₀F₂

MW 204.22

InChIKey BPLWLYWRZQYGSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

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 4.46

logP 4.2912

PSA 0

MR 56.946

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.30786

PM7_Total_Energy_ev -2662.68286

PM7_Electronic_Energy_ev -13747.10155

PM7_Dipole_Debye 2.78111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 230.83

PM7_COSMO_Volue_cubic_ang 239.67

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 8.9

PM7_Global_Hardness_ev 4.45

PM7_Global_Softness_ev 0.2247191011235955

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -1.1125

PM7_Electrophilicity_ev 2.87567202247191

OPENEYE_Name 1-(difluoromethyl)-4-phenyl-benzene

SMILES c1ccc(cc1)c2ccc(cc2)C(F)F

Canonical_SMILES FC(c1ccc(cc1)c1ccccc1)F

InChI 1/C13H10F2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H

InChI_3D 1S/C13H10F2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(14,15)/rA:25nCCCCCCCCCCCCCFFHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;s13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;-1,6.0208,0;1,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;0,6.5208,0;

Duplicates ChEBI188636

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188636.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188636.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188636.sdf

Formula	C₁₃H₁₀F₂
MW	204.22
InChIKey	BPLWLYWRZQYGSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
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	4.46
logP	4.2912
PSA	0
MR	56.946
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.30786
PM7_Total_Energy_ev	-2662.68286
PM7_Electronic_Energy_ev	-13747.10155
PM7_Dipole_Debye	2.78111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	230.83
PM7_COSMO_Volue_cubic_ang	239.67
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	8.9
PM7_Global_Hardness_ev	4.45
PM7_Global_Softness_ev	0.2247191011235955
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-1.1125
PM7_Electrophilicity_ev	2.87567202247191
OPENEYE_Name	1-(difluoromethyl)-4-phenyl-benzene
SMILES	c1ccc(cc1)c2ccc(cc2)C(F)F
Canonical_SMILES	FC(c1ccc(cc1)c1ccccc1)F
InChI	1/C13H10F2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H
InChI_3D	1S/C13H10F2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(14,15)/rA:25nCCCCCCCCCCCCCFFHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;s13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;-1,6.0208,0;1,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;0,6.5208,0;
Duplicates	ChEBI188636
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188636.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188636.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188636.sdf