CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17374_p7 (6340)

Formula C₈H₁₆N₂O₄

MW 204.23

InChIKey YXKGOSZASIKYPU-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.61

logP -0.9105

PSA 105.48

MR 50.1324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.85595

PM7_Total_Energy_ev -2750.8927

PM7_Electronic_Energy_ev -15209.9645

PM7_Dipole_Debye 8.49562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev 0.251

PM7_COSMO_Area_square_ang 246.21

PM7_COSMO_Volue_cubic_ang 251.68

PM7_Electron_Affinity_ev -0.251

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 9.727

PM7_Global_Hardness_ev 4.8635

PM7_Global_Softness_ev 0.20561324149275215

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.215875

PM7_Electrophilicity_ev 2.1872269199136425

OPENEYE_Name (2~{S})-6-[acetyl(hydroxy)amino]-2-azaniumyl-hexanoate

SMILES C(=O)(C)N(CCCCC(C(=O)[O-])[NH3+])O

Canonical_SMILES [NH3+][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/h9H

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)/p+1/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:m/E:m/rA:30cCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHH/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;s14;s9;/rC:;1.134,5.6962,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;2.5,6.0622,0;-.5,.866,0;1,0,0;.2679,5.1962,0;1.134,6.6962,0;-1.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;-.433,1.9821,0;.433,1.4821,0;2.433,4.9462,0;2.933,5.8122,0;2.067,6.3122,0;-1.75,1.299,0;2.75,6.4952,0;

Duplicates ChEBI17374_p7;ChEBI58122

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17374_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17374_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17374_p7.sdf

Formula	C₈H₁₆N₂O₄
MW	204.23
InChIKey	YXKGOSZASIKYPU-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.61
logP	-0.9105
PSA	105.48
MR	50.1324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.85595
PM7_Total_Energy_ev	-2750.8927
PM7_Electronic_Energy_ev	-15209.9645
PM7_Dipole_Debye	8.49562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	0.251
PM7_COSMO_Area_square_ang	246.21
PM7_COSMO_Volue_cubic_ang	251.68
PM7_Electron_Affinity_ev	-0.251
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	9.727
PM7_Global_Hardness_ev	4.8635
PM7_Global_Softness_ev	0.20561324149275215
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.215875
PM7_Electrophilicity_ev	2.1872269199136425
OPENEYE_Name	(2~{S})-6-[acetyl(hydroxy)amino]-2-azaniumyl-hexanoate
SMILES	C(=O)(C)N(CCCCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	[NH3+][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/h9H
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)/p+1/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:m/E:m/rA:30cCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHH/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;s14;s9;/rC:;1.134,5.6962,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;2.5,6.0622,0;-.5,.866,0;1,0,0;.2679,5.1962,0;1.134,6.6962,0;-1.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;-.433,1.9821,0;.433,1.4821,0;2.433,4.9462,0;2.933,5.8122,0;2.067,6.3122,0;-1.75,1.299,0;2.75,6.4952,0;
Duplicates	ChEBI17374_p7;ChEBI58122
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17374_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17374_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17374_p7.sdf