CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195324_s0_p0 (108455)

Formula C₆H₁₃FN₂O₂

MW 164.18

InChIKey PRNUWRQQLDXHRZ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.64

logP 0.8759

PSA 89.34

MR 38.1936

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.76988

PM7_Total_Energy_ev -2341.52651

PM7_Electronic_Energy_ev -11386.38826

PM7_Dipole_Debye 4.11098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev 0.634

PM7_COSMO_Area_square_ang 198.92

PM7_COSMO_Volue_cubic_ang 202.51

PM7_Electron_Affinity_ev -0.634

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 10.724

PM7_Global_Hardness_ev 5.362

PM7_Global_Softness_ev 0.18649757553151808

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -1.3405

PM7_Electrophilicity_ev 2.084481909735173

OPENEYE_Name (2~{R},5~{S})-2,5-diamino-6-fluoro-hexanoic acid

SMILES C(=O)(C(CCC(CF)N)N)O

Canonical_SMILES FC[C@H](CC[C@H](C(=O)O)N)N

InChI 1/C6H13FN2O2/c7-3-4(8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/f/h10H

InChI_3D 1S/C6H13FN2O2/c7-3-4(8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/t4-,5+/m0/s1

AuxInfo 1/1/N:3,2,4,6,5,1,11,8,7,9,10/E:(10,11)/F:3,2,4,6,5,1,11,8,7,10,9/rA:24cCCCCCCNNOOFHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s5;s6;d1;s1;s4;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;/rC:;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;1.5981,-3.2321,0;1,0,0;-.5,.866,0;3.8301,-3.366,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;2.3481,-1.933,0;-1.366,.134,0;-1.799,-.616,0;1.0981,-3.2321,0;1.8481,-3.6651,0;-.25,1.299,0;

Duplicates ChEBI195324_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195324_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195324_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195324_s0_p0.sdf

Formula	C₆H₁₃FN₂O₂
MW	164.18
InChIKey	PRNUWRQQLDXHRZ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.64
logP	0.8759
PSA	89.34
MR	38.1936
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.76988
PM7_Total_Energy_ev	-2341.52651
PM7_Electronic_Energy_ev	-11386.38826
PM7_Dipole_Debye	4.11098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	0.634
PM7_COSMO_Area_square_ang	198.92
PM7_COSMO_Volue_cubic_ang	202.51
PM7_Electron_Affinity_ev	-0.634
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	10.724
PM7_Global_Hardness_ev	5.362
PM7_Global_Softness_ev	0.18649757553151808
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-1.3405
PM7_Electrophilicity_ev	2.084481909735173
OPENEYE_Name	(2~{R},5~{S})-2,5-diamino-6-fluoro-hexanoic acid
SMILES	C(=O)(C(CCC(CF)N)N)O
Canonical_SMILES	FC[C@H](CC[C@H](C(=O)O)N)N
InChI	1/C6H13FN2O2/c7-3-4(8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/f/h10H
InChI_3D	1S/C6H13FN2O2/c7-3-4(8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/t4-,5+/m0/s1
AuxInfo	1/1/N:3,2,4,6,5,1,11,8,7,9,10/E:(10,11)/F:3,2,4,6,5,1,11,8,7,10,9/rA:24cCCCCCCNNOOFHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s5;s6;d1;s1;s4;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;/rC:;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;1.5981,-3.2321,0;1,0,0;-.5,.866,0;3.8301,-3.366,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;2.3481,-1.933,0;-1.366,.134,0;-1.799,-.616,0;1.0981,-3.2321,0;1.8481,-3.6651,0;-.25,1.299,0;
Duplicates	ChEBI195324_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195324_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195324_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195324_s0_p0.sdf