CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194591 (107763)

Formula C₇H₆FNO₂

MW 155.13

InChIKey RWSFZKWMVWPDGZ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.6873

PSA 63.32

MR 37.7637

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.45535

PM7_Total_Energy_ev -2183.66415

PM7_Electronic_Energy_ev -9797.95581

PM7_Dipole_Debye 2.6898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 167.04

PM7_COSMO_Volue_cubic_ang 165.33

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 2.885634056244042

OPENEYE_Name 2-amino-6-fluoro-benzoic acid

SMILES c1cc(c(c(c1)F)C(=O)O)N

Canonical_SMILES OC(=O)c1c(N)cccc1F

InChI 1/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)/f/h10H

InChI_3D 1S/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)

AuxInfo 1/1/N:1,3,2,6,5,4,7,11,8,9,10/E:(10,11)/F:1,3,2,6,5,4,7,11,8,10,9/rA:17nCCCCCCCNOOFHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;d7;s7;s6;s1;s2;s3;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;2.1717,3.2489,0;

Duplicates ChEBI194591

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194591.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194591.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194591.sdf

Formula	C₇H₆FNO₂
MW	155.13
InChIKey	RWSFZKWMVWPDGZ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.6873
PSA	63.32
MR	37.7637
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.45535
PM7_Total_Energy_ev	-2183.66415
PM7_Electronic_Energy_ev	-9797.95581
PM7_Dipole_Debye	2.6898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	167.04
PM7_COSMO_Volue_cubic_ang	165.33
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	2.885634056244042
OPENEYE_Name	2-amino-6-fluoro-benzoic acid
SMILES	c1cc(c(c(c1)F)C(=O)O)N
Canonical_SMILES	OC(=O)c1c(N)cccc1F
InChI	1/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)
AuxInfo	1/1/N:1,3,2,6,5,4,7,11,8,9,10/E:(10,11)/F:1,3,2,6,5,4,7,11,8,10,9/rA:17nCCCCCCCNOOFHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;d7;s7;s6;s1;s2;s3;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;2.1717,3.2489,0;
Duplicates	ChEBI194591
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194591.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194591.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194591.sdf