CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16570_p0 (5733)

Formula C₆H₁₄N₂O₃

MW 162.19

InChIKey FZQOIMPLZAYIKU-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.7

logP 0.6386

PSA 95.58

MR 38.9664

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.43316

PM7_Total_Energy_ev -2183.89595

PM7_Electronic_Energy_ev -10951.92212

PM7_Dipole_Debye 2.07406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.087

PM7_LUMO_Energy_ev 0.375

PM7_COSMO_Area_square_ang 206.65

PM7_COSMO_Volue_cubic_ang 206.06

PM7_Electron_Affinity_ev -0.375

PM7_Ionization_Energy_ev 10.087

PM7_Energy_Gap_ev 10.462

PM7_Global_Hardness_ev 5.231

PM7_Global_Softness_ev 0.19116803670426305

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -1.30775

PM7_Electrophilicity_ev 2.2539415025807683

OPENEYE_Name (2~{S})-2-amino-6-(hydroxyamino)hexanoic acid

SMILES C(=O)(C(CCCCNO)N)O

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

InChI 1/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10,11/E:(9,10)/F:2,3,4,5,6,1,7,8,10,9,11/rA:25cCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;d1;s1;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s10;s11;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;4.6962,-2.866,0;.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;-1.799,-.616,0;-1.366,.134,0;3.8301,-3.866,0;-.25,1.299,0;5.1292,-3.116,0;

Duplicates ChEBI16570_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16570_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16570_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16570_p0.sdf

Formula	C₆H₁₄N₂O₃
MW	162.19
InChIKey	FZQOIMPLZAYIKU-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.7
logP	0.6386
PSA	95.58
MR	38.9664
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.43316
PM7_Total_Energy_ev	-2183.89595
PM7_Electronic_Energy_ev	-10951.92212
PM7_Dipole_Debye	2.07406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.087
PM7_LUMO_Energy_ev	0.375
PM7_COSMO_Area_square_ang	206.65
PM7_COSMO_Volue_cubic_ang	206.06
PM7_Electron_Affinity_ev	-0.375
PM7_Ionization_Energy_ev	10.087
PM7_Energy_Gap_ev	10.462
PM7_Global_Hardness_ev	5.231
PM7_Global_Softness_ev	0.19116803670426305
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-1.30775
PM7_Electrophilicity_ev	2.2539415025807683
OPENEYE_Name	(2~{S})-2-amino-6-(hydroxyamino)hexanoic acid
SMILES	C(=O)(C(CCCCNO)N)O
Canonical_SMILES	ONCCCC[C@@H](C(=O)O)N
InChI	1/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10,11/E:(9,10)/F:2,3,4,5,6,1,7,8,10,9,11/rA:25cCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;d1;s1;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s10;s11;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;4.6962,-2.866,0;.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;-1.799,-.616,0;-1.366,.134,0;3.8301,-3.866,0;-.25,1.299,0;5.1292,-3.116,0;
Duplicates	ChEBI16570_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16570_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16570_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16570_p0.sdf