CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195882 (2538622)

Formula C₉H₈FN

MW 149.17

InChIKey CSDHAGJNOQIBHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

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 2.46

logP 2.6154

PSA 15.79

MR 43.2227

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.69225

PM7_Total_Energy_ev -1864.94833

PM7_Electronic_Energy_ev -8897.83933

PM7_Dipole_Debye 3.66756

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 177.15

PM7_COSMO_Volue_cubic_ang 175.69

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.4438283916513197

OPENEYE_Name 5-fluoro-3-methyl-1~{H}-indole

SMILES c1cc(cc2c1[nH]cc2C)F

Canonical_SMILES Fc1ccc2c(c1)c(C)c[nH]2

InChI 1/C9H8FN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3

InChI_3D 1S/C9H8FN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3

AuxInfo 1/0/N:9,2,1,3,4,6,8,5,7,11,10/rA:19nCCCCCCCCCNFHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;s6;s4s7;s8;s1;s2;s3;s4;s9;s9;s9;s10;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.0028,-1.2636,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;2.8483,1.7924,0;

Duplicates CHEMBL5195882

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195882.sdf

Formula	C₉H₈FN
MW	149.17
InChIKey	CSDHAGJNOQIBHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
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	2.46
logP	2.6154
PSA	15.79
MR	43.2227
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.69225
PM7_Total_Energy_ev	-1864.94833
PM7_Electronic_Energy_ev	-8897.83933
PM7_Dipole_Debye	3.66756
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	177.15
PM7_COSMO_Volue_cubic_ang	175.69
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.4438283916513197
OPENEYE_Name	5-fluoro-3-methyl-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2C)F
Canonical_SMILES	Fc1ccc2c(c1)c(C)c[nH]2
InChI	1/C9H8FN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3
InChI_3D	1S/C9H8FN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3
AuxInfo	1/0/N:9,2,1,3,4,6,8,5,7,11,10/rA:19nCCCCCCCCCNFHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;s6;s4s7;s8;s1;s2;s3;s4;s9;s9;s9;s10;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.0028,-1.2636,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;2.8483,1.7924,0;
Duplicates	CHEMBL5195882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195882.sdf