CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195324_s0_p7 (108456)

Formula C₆H₁₄FN₂O₂

MW 165.19

InChIKey PRNUWRQQLDXHRZ-WQJWIROYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.93

logP -1.9583

PSA 92.58

MR 40.709

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.37951

PM7_Total_Energy_ev -2347.83713

PM7_Electronic_Energy_ev -11924.38226

PM7_Dipole_Debye 4.52058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.706

PM7_LUMO_Energy_ev -3.177

PM7_COSMO_Area_square_ang 191.05

PM7_COSMO_Volue_cubic_ang 196.78

PM7_Electron_Affinity_ev 3.177

PM7_Ionization_Energy_ev 13.706

PM7_Energy_Gap_ev 10.529

PM7_Global_Hardness_ev 5.2645

PM7_Global_Softness_ev 0.18995156235160035

PM7_Chemical_Potential_ev -8.4415

PM7_Electronigativity_ev 8.4415

PM7_Back_Donation_Energy_ev -1.316125

PM7_Electrophilicity_ev 6.767871806439358

OPENEYE_Name (2~{R},5~{S})-2,5-bis(azaniumyl)-6-fluoro-hexanoate

SMILES C(=O)(C(CCC(CF)[NH3+])[NH3+])[O-]

Canonical_SMILES FC[C@H](CC[C@H](C(=O)O)[NH3+])[NH3+]

InChI 1/C6H13FN2O2/c7-3-4(8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/p+1/fC6H14FN2O2/h8-9H/q+1

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

AuxInfo 1/1/N:3,2,4,6,5,1,11,8,7,9,10/E:(10,11)/F:m/E:m/rA:25cCCCCCCN+N+OO-FHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s5;s6;d1;s1;s4;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s7;s8;/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;2.5981,-1.5,0;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;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;1.8481,-2.799,0;-1.616,-.799,0;-1.116,.067,0;2.1651,-1.25,0;3.0311,-1.75,0;-1.799,-.116,0;2.8481,-1.067,0;

Duplicates ChEBI195324_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195324_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195324_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195324_s0_p7.sdf

Formula	C₆H₁₄FN₂O₂
MW	165.19
InChIKey	PRNUWRQQLDXHRZ-WQJWIROYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.93
logP	-1.9583
PSA	92.58
MR	40.709
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.37951
PM7_Total_Energy_ev	-2347.83713
PM7_Electronic_Energy_ev	-11924.38226
PM7_Dipole_Debye	4.52058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.706
PM7_LUMO_Energy_ev	-3.177
PM7_COSMO_Area_square_ang	191.05
PM7_COSMO_Volue_cubic_ang	196.78
PM7_Electron_Affinity_ev	3.177
PM7_Ionization_Energy_ev	13.706
PM7_Energy_Gap_ev	10.529
PM7_Global_Hardness_ev	5.2645
PM7_Global_Softness_ev	0.18995156235160035
PM7_Chemical_Potential_ev	-8.4415
PM7_Electronigativity_ev	8.4415
PM7_Back_Donation_Energy_ev	-1.316125
PM7_Electrophilicity_ev	6.767871806439358
OPENEYE_Name	(2~{R},5~{S})-2,5-bis(azaniumyl)-6-fluoro-hexanoate
SMILES	C(=O)(C(CCC(CF)[NH3+])[NH3+])[O-]
Canonical_SMILES	FC[C@H](CC[C@H](C(=O)O)[NH3+])[NH3+]
InChI	1/C6H13FN2O2/c7-3-4(8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/p+1/fC6H14FN2O2/h8-9H/q+1
InChI_3D	1S/C6H13FN2O2/c7-3-4(8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/p+2/t4-,5+/m0/s1
AuxInfo	1/1/N:3,2,4,6,5,1,11,8,7,9,10/E:(10,11)/F:m/E:m/rA:25cCCCCCCN+N+OO-FHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s5;s6;d1;s1;s4;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s7;s8;/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;2.5981,-1.5,0;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;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;1.8481,-2.799,0;-1.616,-.799,0;-1.116,.067,0;2.1651,-1.25,0;3.0311,-1.75,0;-1.799,-.116,0;2.8481,-1.067,0;
Duplicates	ChEBI195324_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195324_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195324_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195324_s0_p7.sdf