CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188534_s0_p0 (102838)

Formula C₆H₁₂N₂O₂

MW 144.17

InChIKey XDEFUBWPXAOAME-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

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 -3.96

logP 0.7039

PSA 89.34

MR 37.6686

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.83573

PM7_Total_Energy_ev -1861.80116

PM7_Electronic_Energy_ev -9115.95938

PM7_Dipole_Debye 2.82396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev 0.418

PM7_COSMO_Area_square_ang 187.01

PM7_COSMO_Volue_cubic_ang 189.49

PM7_Electron_Affinity_ev -0.418

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 10.192

PM7_Global_Hardness_ev 5.096

PM7_Global_Softness_ev 0.19623233908948196

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -1.274

PM7_Electrophilicity_ev 2.1471432496075353

OPENEYE_Name (~{E},2~{S})-2,6-diaminohex-4-enoic acid

SMILES C(=CCN)CC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)C/C=C/CN

InChI 1/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/b2-1+/t5-/m0/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,8,9,10/E:(9,10)/F:1,2,4,5,6,3,7,8,10,9/rA:22cCCCCCCNNOOHHHHHHHHHHHH/rB:w1;;s1;s2;s3s4;s5;s6;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;-.134,2.2321,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;.7321,1.7321,0;-.134,3.2321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;.25,-3.0311,0;1,-2.5981,0;-2,2.5981,0;-1.25,3.0311,0;.299,3.4821,0;

Duplicates ChEBI188534_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188534_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188534_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188534_s0_p0.sdf

Formula	C₆H₁₂N₂O₂
MW	144.17
InChIKey	XDEFUBWPXAOAME-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
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	-3.96
logP	0.7039
PSA	89.34
MR	37.6686
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.83573
PM7_Total_Energy_ev	-1861.80116
PM7_Electronic_Energy_ev	-9115.95938
PM7_Dipole_Debye	2.82396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	0.418
PM7_COSMO_Area_square_ang	187.01
PM7_COSMO_Volue_cubic_ang	189.49
PM7_Electron_Affinity_ev	-0.418
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	10.192
PM7_Global_Hardness_ev	5.096
PM7_Global_Softness_ev	0.19623233908948196
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-1.274
PM7_Electrophilicity_ev	2.1471432496075353
OPENEYE_Name	(~{E},2~{S})-2,6-diaminohex-4-enoic acid
SMILES	C(=CCN)CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)C/C=C/CN
InChI	1/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/b2-1+/t5-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,8,9,10/E:(9,10)/F:1,2,4,5,6,3,7,8,10,9/rA:22cCCCCCCNNOOHHHHHHHHHHHH/rB:w1;;s1;s2;s3s4;s5;s6;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;-.134,2.2321,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;.7321,1.7321,0;-.134,3.2321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;.25,-3.0311,0;1,-2.5981,0;-2,2.5981,0;-1.25,3.0311,0;.299,3.4821,0;
Duplicates	ChEBI188534_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188534_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188534_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188534_s0_p0.sdf