CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17374_p0 (6339)

Formula C₈H₁₆N₂O₄

MW 204.23

InChIKey YXKGOSZASIKYPU-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.33

logP 0.5066

PSA 103.86

MR 48.8747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.98688

PM7_Total_Energy_ev -2751.9845

PM7_Electronic_Energy_ev -15194.02228

PM7_Dipole_Debye 2.83997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.72

PM7_LUMO_Energy_ev 0.247

PM7_COSMO_Area_square_ang 247.8

PM7_COSMO_Volue_cubic_ang 254.53

PM7_Electron_Affinity_ev -0.247

PM7_Ionization_Energy_ev 9.72

PM7_Energy_Gap_ev 9.967

PM7_Global_Hardness_ev 4.9835

PM7_Global_Softness_ev 0.20066218521119694

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -1.245875

PM7_Electrophilicity_ev 2.250871099628775

OPENEYE_Name (2~{S})-6-[acetyl(hydroxy)amino]-2-amino-hexanoic acid

SMILES C(=O)(C)N(CCCCC(C(=O)O)N)O

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

InChI 1/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,8,2,9,10,11,12,13,14/E:(12,13)/F:3,4,5,6,7,1,8,2,9,10,11,13,12,14/rA:30cCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s8;s1s7;d1;d2;s2;s10;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s14;/rC:;-5.5,1.866,0;-.5,-.866,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;-6.5,.866,0;-.5,.866,0;1,0,0;-4.634,2.366,0;-6.366,2.366,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.5,.366,0;-3.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;-5.5,.366,0;-6.75,.433,0;-6.75,1.299,0;-6.366,2.866,0;-.25,2.1651,0;

Duplicates ChEBI17374_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17374_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17374_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17374_p0.sdf

Formula	C₈H₁₆N₂O₄
MW	204.23
InChIKey	YXKGOSZASIKYPU-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.33
logP	0.5066
PSA	103.86
MR	48.8747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.98688
PM7_Total_Energy_ev	-2751.9845
PM7_Electronic_Energy_ev	-15194.02228
PM7_Dipole_Debye	2.83997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.72
PM7_LUMO_Energy_ev	0.247
PM7_COSMO_Area_square_ang	247.8
PM7_COSMO_Volue_cubic_ang	254.53
PM7_Electron_Affinity_ev	-0.247
PM7_Ionization_Energy_ev	9.72
PM7_Energy_Gap_ev	9.967
PM7_Global_Hardness_ev	4.9835
PM7_Global_Softness_ev	0.20066218521119694
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-1.245875
PM7_Electrophilicity_ev	2.250871099628775
OPENEYE_Name	(2~{S})-6-[acetyl(hydroxy)amino]-2-amino-hexanoic acid
SMILES	C(=O)(C)N(CCCCC(C(=O)O)N)O
Canonical_SMILES	N[C@H](C(=O)O)CCCCN(C(=O)C)O
InChI	1/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,8,2,9,10,11,12,13,14/E:(12,13)/F:3,4,5,6,7,1,8,2,9,10,11,13,12,14/rA:30cCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s8;s1s7;d1;d2;s2;s10;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s14;/rC:;-5.5,1.866,0;-.5,-.866,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;-6.5,.866,0;-.5,.866,0;1,0,0;-4.634,2.366,0;-6.366,2.366,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.5,.366,0;-3.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;-5.5,.366,0;-6.75,.433,0;-6.75,1.299,0;-6.366,2.866,0;-.25,2.1651,0;
Duplicates	ChEBI17374_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17374_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17374_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17374_p0.sdf