CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107324 (7804)

Formula C₈H₆FN

MW 135.14

InChIKey YYFFEPUCAKVRJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.307

PSA 15.79

MR 38.2567

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.40043

PM7_Total_Energy_ev -1714.85882

PM7_Electronic_Energy_ev -7547.71087

PM7_Dipole_Debye 2.90537

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 159

PM7_COSMO_Volue_cubic_ang 154.66

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 2.5281856323213003

OPENEYE_Name 6-fluoro-1~{H}-indole

SMILES c1cc(cc2c1cc[nH]2)F

Canonical_SMILES Fc1ccc2c(c1)[nH]cc2

InChI 1/C8H6FN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

InChI_3D 1S/C8H6FN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

AuxInfo 1/0/N:1,2,3,5,4,6,8,7,10,9/rA:16nCCCCCCCCNFHHHHHH/rB:d1;;;d3;s1s3;s4d6;s2d4;s5s7;s8;s1;s2;s3;s4;s5;s9;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;2.6938,1.3169,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;

Duplicates CHEMBL107324

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107324.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107324.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107324.sdf

Formula	C₈H₆FN
MW	135.14
InChIKey	YYFFEPUCAKVRJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.307
PSA	15.79
MR	38.2567
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.40043
PM7_Total_Energy_ev	-1714.85882
PM7_Electronic_Energy_ev	-7547.71087
PM7_Dipole_Debye	2.90537
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	159
PM7_COSMO_Volue_cubic_ang	154.66
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	2.5281856323213003
OPENEYE_Name	6-fluoro-1~{H}-indole
SMILES	c1cc(cc2c1cc[nH]2)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]cc2
InChI	1/C8H6FN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
InChI_3D	1S/C8H6FN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
AuxInfo	1/0/N:1,2,3,5,4,6,8,7,10,9/rA:16nCCCCCCCCNFHHHHHH/rB:d1;;;d3;s1s3;s4d6;s2d4;s5s7;s8;s1;s2;s3;s4;s5;s9;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;2.6938,1.3169,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;
Duplicates	CHEMBL107324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107324.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107324.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107324.sdf