CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15616_p0 (5021)

Formula C₆H₁₄N₂O₂

MW 146.19

InChIKey NGDLSXMSQYUVSJ-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 5

Unbranched_Chain 1

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 -3.33

logP 0.9263

PSA 89.34

MR 38.1426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.86395

PM7_Total_Energy_ev -1889.74095

PM7_Electronic_Energy_ev -9717.08863

PM7_Dipole_Debye 2.50877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev 0.541

PM7_COSMO_Area_square_ang 189.36

PM7_COSMO_Volue_cubic_ang 195.95

PM7_Electron_Affinity_ev -0.541

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 10.156

PM7_Global_Hardness_ev 5.078

PM7_Global_Softness_ev 0.19692792437967704

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.2695

PM7_Electrophilicity_ev 2.026818530917684

OPENEYE_Name (3~{S},5~{S})-3,5-diaminohexanoic acid

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

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

InChI 1/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1

AuxInfo 1/1/N:2,4,3,5,6,1,7,8,9,10/E:(9,10)/F:2,4,3,5,6,1,7,8,10,9/rA:24cCCCCCCNNOOHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.866,-2.9641,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-1.433,-1.4821,0;-3.299,-3.2141,0;-2.866,-2.4641,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;

Duplicates ChEBI15616_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15616_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15616_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15616_p0.sdf

Formula	C₆H₁₄N₂O₂
MW	146.19
InChIKey	NGDLSXMSQYUVSJ-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	5
Unbranched_Chain	1
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	-3.33
logP	0.9263
PSA	89.34
MR	38.1426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.86395
PM7_Total_Energy_ev	-1889.74095
PM7_Electronic_Energy_ev	-9717.08863
PM7_Dipole_Debye	2.50877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	0.541
PM7_COSMO_Area_square_ang	189.36
PM7_COSMO_Volue_cubic_ang	195.95
PM7_Electron_Affinity_ev	-0.541
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	10.156
PM7_Global_Hardness_ev	5.078
PM7_Global_Softness_ev	0.19692792437967704
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.2695
PM7_Electrophilicity_ev	2.026818530917684
OPENEYE_Name	(3~{S},5~{S})-3,5-diaminohexanoic acid
SMILES	C(=O)(CC(CC(C)N)N)O
Canonical_SMILES	C[C@@H](C[C@@H](CC(=O)O)N)N
InChI	1/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1
AuxInfo	1/1/N:2,4,3,5,6,1,7,8,9,10/E:(9,10)/F:2,4,3,5,6,1,7,8,10,9/rA:24cCCCCCCNNOOHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.866,-2.9641,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-1.433,-1.4821,0;-3.299,-3.2141,0;-2.866,-2.4641,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;
Duplicates	ChEBI15616_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15616_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15616_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15616_p0.sdf