CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188619 (102925)

Formula C₁₃H₈F₂O

MW 218.21

InChIKey NIGCUGXNPVSOBB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.5236

PSA 13.14

MR 58.788

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.66593

PM7_Total_Energy_ev -2930.40682

PM7_Electronic_Energy_ev -15715.58931

PM7_Dipole_Debye 3.3713

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 227.48

PM7_COSMO_Volue_cubic_ang 237.53

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 3.2049020520162252

OPENEYE_Name 4-(difluoromethyl)dibenzofuran

SMILES c1ccc2c(c1)c3cccc(c3o2)C(F)F

Canonical_SMILES FC(c1cccc2c1oc1c2cccc1)F

InChI 1/C13H8F2O/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7,13H

InChI_3D 1S/C13H8F2O/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7,13H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14/E:(14,15)/rA:24nCCCCCCCCCCCCCOFFHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5s8;d6;d7s8;d9s10;s10;s11s12;s13;s13;s1;s2;s3;s4;s5;s6;s7;s13;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;4.5871,1.6839,0;2.4666,1.122,0;3.638,1.9991,0;5.5361,1.3688,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.4334,.0738,0;.527,1.2188,0;4.7446,2.1585,0;

Duplicates ChEBI188619

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188619.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188619.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188619.sdf

Formula	C₁₃H₈F₂O
MW	218.21
InChIKey	NIGCUGXNPVSOBB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.5236
PSA	13.14
MR	58.788
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.66593
PM7_Total_Energy_ev	-2930.40682
PM7_Electronic_Energy_ev	-15715.58931
PM7_Dipole_Debye	3.3713
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	227.48
PM7_COSMO_Volue_cubic_ang	237.53
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	3.2049020520162252
OPENEYE_Name	4-(difluoromethyl)dibenzofuran
SMILES	c1ccc2c(c1)c3cccc(c3o2)C(F)F
Canonical_SMILES	FC(c1cccc2c1oc1c2cccc1)F
InChI	1/C13H8F2O/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7,13H
InChI_3D	1S/C13H8F2O/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7,13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14/E:(14,15)/rA:24nCCCCCCCCCCCCCOFFHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5s8;d6;d7s8;d9s10;s10;s11s12;s13;s13;s1;s2;s3;s4;s5;s6;s7;s13;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;4.5871,1.6839,0;2.4666,1.122,0;3.638,1.9991,0;5.5361,1.3688,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.4334,.0738,0;.527,1.2188,0;4.7446,2.1585,0;
Duplicates	ChEBI188619
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188619.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188619.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188619.sdf