CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20391_s0_p0 (7222)

Formula C₆H₁₄N₂O₃

MW 162.19

InChIKey ASYBZHICIMVQII-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.32

logP -0.1013

PSA 109.57

MR 39.3044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.58478

PM7_Total_Energy_ev -2184.91991

PM7_Electronic_Energy_ev -11415.97883

PM7_Dipole_Debye 3.30485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev 0.442

PM7_COSMO_Area_square_ang 198.14

PM7_COSMO_Volue_cubic_ang 202.83

PM7_Electron_Affinity_ev -0.442

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 10.178

PM7_Global_Hardness_ev 5.089

PM7_Global_Softness_ev 0.19650225977598743

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -1.27225

PM7_Electrophilicity_ev 2.121694733739438

OPENEYE_Name (2~{S},4~{R})-2,6-diamino-4-hydroxy-hexanoic acid

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

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

InChI 1/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/f/h10H

InChI_3D 1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1

AuxInfo 1/1/N:2,4,3,6,5,1,7,8,11,9,10/E:(10,11)/F:2,4,3,6,5,1,7,8,11,10,9/rA:25cCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s2;s1s3;s2s3;s4;s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;s11;/rC:;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;1.2321,-1.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.7321,-2.7321,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;1.4821,-1.433,0;4.2631,-3.116,0;3.8301,-3.866,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;.9821,-3.1651,0;

Duplicates ChEBI20391_s0_p0;ChEBI77483_p0;ChEBI86273_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20391_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20391_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20391_s0_p0.sdf

Formula	C₆H₁₄N₂O₃
MW	162.19
InChIKey	ASYBZHICIMVQII-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.32
logP	-0.1013
PSA	109.57
MR	39.3044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.58478
PM7_Total_Energy_ev	-2184.91991
PM7_Electronic_Energy_ev	-11415.97883
PM7_Dipole_Debye	3.30485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	0.442
PM7_COSMO_Area_square_ang	198.14
PM7_COSMO_Volue_cubic_ang	202.83
PM7_Electron_Affinity_ev	-0.442
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	10.178
PM7_Global_Hardness_ev	5.089
PM7_Global_Softness_ev	0.19650225977598743
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-1.27225
PM7_Electrophilicity_ev	2.121694733739438
OPENEYE_Name	(2~{S},4~{R})-2,6-diamino-4-hydroxy-hexanoic acid
SMILES	C(=O)(C(CC(CCN)O)N)O
Canonical_SMILES	N[C@H](C(=O)O)C[C@@H](CCN)O
InChI	1/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/f/h10H
InChI_3D	1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1
AuxInfo	1/1/N:2,4,3,6,5,1,7,8,11,9,10/E:(10,11)/F:2,4,3,6,5,1,7,8,11,10,9/rA:25cCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s2;s1s3;s2s3;s4;s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;s11;/rC:;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;1.2321,-1.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.7321,-2.7321,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;1.4821,-1.433,0;4.2631,-3.116,0;3.8301,-3.866,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;.9821,-3.1651,0;
Duplicates	ChEBI20391_s0_p0;ChEBI77483_p0;ChEBI86273_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20391_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20391_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20391_s0_p0.sdf