CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187158_s0_p7 (101599)

Formula C₃H₆FNO₂

MW 107.09

InChIKey YARNOIDQQUOOES-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.25

logP -1.0014

PSA 64.94

MR 22.3609

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.54713

PM7_Total_Energy_ev -1691.32911

PM7_Electronic_Energy_ev -6154.07209

PM7_Dipole_Debye 10.79599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev 0.324

PM7_COSMO_Area_square_ang 127.57

PM7_COSMO_Volue_cubic_ang 118.12

PM7_Electron_Affinity_ev -0.324

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 10.058

PM7_Global_Hardness_ev 5.029

PM7_Global_Softness_ev 0.19884668920262477

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -1.25725

PM7_Electrophilicity_ev 2.2009370650228672

OPENEYE_Name (2~{S})-2-azaniumyl-2-fluoro-propanoate

SMILES C(=O)(C(C)([NH3+])F)[O-]

Canonical_SMILES C[C@@]([NH3+])(C(=O)O)F

InChI 1/C3H6FNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/f/h5H

InChI_3D 1S/C3H6FNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/p+1/t3-/m1/s1

AuxInfo 1/1/N:2,1,3,7,4,5,6/E:(6,7)/F:m/E:m/rA:13cCCCN+OO-FHHHHHH/rB:;s1s2;s3;d1;s1;s3;s2;s2;s2;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI187158_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187158_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187158_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187158_s0_p7.sdf

Formula	C₃H₆FNO₂
MW	107.09
InChIKey	YARNOIDQQUOOES-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.25
logP	-1.0014
PSA	64.94
MR	22.3609
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.54713
PM7_Total_Energy_ev	-1691.32911
PM7_Electronic_Energy_ev	-6154.07209
PM7_Dipole_Debye	10.79599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	0.324
PM7_COSMO_Area_square_ang	127.57
PM7_COSMO_Volue_cubic_ang	118.12
PM7_Electron_Affinity_ev	-0.324
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	10.058
PM7_Global_Hardness_ev	5.029
PM7_Global_Softness_ev	0.19884668920262477
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-1.25725
PM7_Electrophilicity_ev	2.2009370650228672
OPENEYE_Name	(2~{S})-2-azaniumyl-2-fluoro-propanoate
SMILES	C(=O)(C(C)([NH3+])F)[O-]
Canonical_SMILES	C[C@@]([NH3+])(C(=O)O)F
InChI	1/C3H6FNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/f/h5H
InChI_3D	1S/C3H6FNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/p+1/t3-/m1/s1
AuxInfo	1/1/N:2,1,3,7,4,5,6/E:(6,7)/F:m/E:m/rA:13cCCCN+OO-FHHHHHH/rB:;s1s2;s3;d1;s1;s3;s2;s2;s2;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI187158_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187158_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187158_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187158_s0_p7.sdf