CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4762_m1_s0_p0 (1934)

Formula C₆H₁₂F₂N₂O₂

MW 182.17

InChIKey VLCYCQAOQCDTCN-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

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

logP 1.1731

PSA 89.34

MR 38.2826

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.21426

PM7_Total_Energy_ev -2793.61654

PM7_Electronic_Energy_ev -13771.29745

PM7_Dipole_Debye 4.40791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev 0.319

PM7_COSMO_Area_square_ang 199.44

PM7_COSMO_Volue_cubic_ang 208.23

PM7_Electron_Affinity_ev -0.319

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 9.998

PM7_Global_Hardness_ev 4.999

PM7_Global_Softness_ev 0.20004000800160032

PM7_Chemical_Potential_ev -4.68

PM7_Electronigativity_ev 4.68

PM7_Back_Donation_Energy_ev -1.24975

PM7_Electrophilicity_ev 2.190678135627125

OPENEYE_Name (2~{S})-2,5-diamino-2-(difluoromethyl)pentanoic acid

SMILES C(=O)(C(CCCN)(C(F)F)N)O

Canonical_SMILES NCCC[C@](C(=O)O)(C(F)F)N

InChI 1/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/f/h11H

InChI_3D 1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,11,12,7,8,9,10/E:(7,8)(11,12)/F:2,3,4,5,1,6,11,12,7,8,10,9/E:(7,8)/rA:24cCCCCCCNNOOFFHHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4;s6;d1;s1;s5;s5;s2;s2;s3;s3;s4;s4;s5;s7;s7;s8;s8;s10;/rC:;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-1.366,-.366,0;-.5,-.866,0;2.9641,-2.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-2.2321,.134,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-1.116,.067,0;3.3971,-2.616,0;2.9641,-3.366,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;

Duplicates ChEBI4762_m1_s0_p0;ChEBI41948_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4762_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4762_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4762_m1_s0_p0.sdf

Formula	C₆H₁₂F₂N₂O₂
MW	182.17
InChIKey	VLCYCQAOQCDTCN-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
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
logP	1.1731
PSA	89.34
MR	38.2826
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.21426
PM7_Total_Energy_ev	-2793.61654
PM7_Electronic_Energy_ev	-13771.29745
PM7_Dipole_Debye	4.40791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	0.319
PM7_COSMO_Area_square_ang	199.44
PM7_COSMO_Volue_cubic_ang	208.23
PM7_Electron_Affinity_ev	-0.319
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	9.998
PM7_Global_Hardness_ev	4.999
PM7_Global_Softness_ev	0.20004000800160032
PM7_Chemical_Potential_ev	-4.68
PM7_Electronigativity_ev	4.68
PM7_Back_Donation_Energy_ev	-1.24975
PM7_Electrophilicity_ev	2.190678135627125
OPENEYE_Name	(2~{S})-2,5-diamino-2-(difluoromethyl)pentanoic acid
SMILES	C(=O)(C(CCCN)(C(F)F)N)O
Canonical_SMILES	NCCC[C@](C(=O)O)(C(F)F)N
InChI	1/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/f/h11H
InChI_3D	1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,11,12,7,8,9,10/E:(7,8)(11,12)/F:2,3,4,5,1,6,11,12,7,8,10,9/E:(7,8)/rA:24cCCCCCCNNOOFFHHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4;s6;d1;s1;s5;s5;s2;s2;s3;s3;s4;s4;s5;s7;s7;s8;s8;s10;/rC:;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-1.366,-.366,0;-.5,-.866,0;2.9641,-2.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-2.2321,.134,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-1.116,.067,0;3.3971,-2.616,0;2.9641,-3.366,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;
Duplicates	ChEBI4762_m1_s0_p0;ChEBI41948_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4762_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4762_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4762_m1_s0_p0.sdf