CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194810 (107996)

Formula C₁₀H₈FNO₂

MW 193.18

InChIKey GWLLOJBOPVNWNF-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.9341

PSA 53.09

MR 49.8015

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.42409

PM7_Total_Energy_ev -2578.65419

PM7_Electronic_Energy_ev -13169.88371

PM7_Dipole_Debye 4.24582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 208.15

PM7_COSMO_Volue_cubic_ang 214.98

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.665392562984496

OPENEYE_Name 2-(5-fluoro-1~{H}-indol-3-yl)acetic acid

SMILES c1cc(cc2c1[nH]cc2CC(=O)O)F

Canonical_SMILES OC(=O)Cc1c[nH]c2c1cc(F)cc2

InChI 1/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)

AuxInfo 1/1/N:2,1,10,3,4,6,8,5,7,9,14,11,12,13/E:(13,14)/F:2,1,10,3,4,6,8,5,7,9,14,11,13,12/rA:22nCCCCCCCCCCNOOFHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6s9;s4s7;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s13;/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;;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-.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;2.8483,1.7924,0;4.4444,-2.8981,0;

Duplicates ChEBI194810

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194810.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194810.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194810.sdf

Formula	C₁₀H₈FNO₂
MW	193.18
InChIKey	GWLLOJBOPVNWNF-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.9341
PSA	53.09
MR	49.8015
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.42409
PM7_Total_Energy_ev	-2578.65419
PM7_Electronic_Energy_ev	-13169.88371
PM7_Dipole_Debye	4.24582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	208.15
PM7_COSMO_Volue_cubic_ang	214.98
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.665392562984496
OPENEYE_Name	2-(5-fluoro-1~{H}-indol-3-yl)acetic acid
SMILES	c1cc(cc2c1[nH]cc2CC(=O)O)F
Canonical_SMILES	OC(=O)Cc1c[nH]c2c1cc(F)cc2
InChI	1/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
AuxInfo	1/1/N:2,1,10,3,4,6,8,5,7,9,14,11,12,13/E:(13,14)/F:2,1,10,3,4,6,8,5,7,9,14,11,13,12/rA:22nCCCCCCCCCCNOOFHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6s9;s4s7;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s13;/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;;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-.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;2.8483,1.7924,0;4.4444,-2.8981,0;
Duplicates	ChEBI194810
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194810.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194810.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194810.sdf