CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16855_p0 (5954)

Formula C₆H₁₄N₂O₂

MW 146.19

InChIKey KDXKERNSBIXSRK-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 5

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 -3.31

logP 0.9279

PSA 89.34

MR 38.1426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.99449

PM7_Total_Energy_ev -1889.54556

PM7_Electronic_Energy_ev -9442.71413

PM7_Dipole_Debye 2.43527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev 0.576

PM7_COSMO_Area_square_ang 195.47

PM7_COSMO_Volue_cubic_ang 193.28

PM7_Electron_Affinity_ev -0.576

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 10.268

PM7_Global_Hardness_ev 5.134

PM7_Global_Softness_ev 0.19477989871445267

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.2835

PM7_Electrophilicity_ev 2.023311647837943

OPENEYE_Name (2~{R})-2,6-diaminohexanoic acid

SMILES C(=O)(C(CCCCN)N)O

Canonical_SMILES NCCCC[C@H](C(=O)O)N

InChI 1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10/E:(9,10)/F:2,3,4,5,6,1,7,8,10,9/rA:24cCCCCCCNNOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;4.2631,-3.116,0;3.8301,-3.866,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI16855_p0;ChEBI53558_m1_p0;ChEBI53633_m1_p0;ChEBI59297_m2_p0;ChEBI76201_m2_p0;ChEBI133951_m2_p0;ChEBI183668_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16855_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16855_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16855_p0.sdf

Formula	C₆H₁₄N₂O₂
MW	146.19
InChIKey	KDXKERNSBIXSRK-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	5
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	-3.31
logP	0.9279
PSA	89.34
MR	38.1426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.99449
PM7_Total_Energy_ev	-1889.54556
PM7_Electronic_Energy_ev	-9442.71413
PM7_Dipole_Debye	2.43527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	0.576
PM7_COSMO_Area_square_ang	195.47
PM7_COSMO_Volue_cubic_ang	193.28
PM7_Electron_Affinity_ev	-0.576
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	10.268
PM7_Global_Hardness_ev	5.134
PM7_Global_Softness_ev	0.19477989871445267
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.2835
PM7_Electrophilicity_ev	2.023311647837943
OPENEYE_Name	(2~{R})-2,6-diaminohexanoic acid
SMILES	C(=O)(C(CCCCN)N)O
Canonical_SMILES	NCCCC[C@H](C(=O)O)N
InChI	1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10/E:(9,10)/F:2,3,4,5,6,1,7,8,10,9/rA:24cCCCCCCNNOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;4.2631,-3.116,0;3.8301,-3.866,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI16855_p0;ChEBI53558_m1_p0;ChEBI53633_m1_p0;ChEBI59297_m2_p0;ChEBI76201_m2_p0;ChEBI133951_m2_p0;ChEBI183668_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16855_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16855_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16855_p0.sdf