CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50443_p0 (14412)

Formula C₉H₁₈N₂O₄

MW 218.25

InChIKey VUXMGAKZQBQIAH-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

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 -0.98

logP 0.8983

PSA 103.86

MR 53.6817

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.84458

PM7_Total_Energy_ev -2901.90379

PM7_Electronic_Energy_ev -16495.94045

PM7_Dipole_Debye 2.18586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 270.47

PM7_COSMO_Volue_cubic_ang 274.75

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 9.752

PM7_Global_Hardness_ev 4.876

PM7_Global_Softness_ev 0.20508613617719443

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.219

PM7_Electrophilicity_ev 2.3107064191960625

OPENEYE_Name 4-[5-aminopentyl(hydroxy)amino]-4-oxo-butanoic acid

SMILES C(=O)(CCC(=O)O)N(CCCCCN)O

Canonical_SMILES NCCCCCN(C(=O)CCC(=O)O)O

InChI 1/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14)/f/h13H

InChI_3D 1S/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14)

AuxInfo 1/1/N:5,6,7,3,4,8,9,1,2,10,11,12,13,14,15/E:(13,14)/F:5,6,7,3,4,8,9,1,2,10,11,12,14,13,15/rA:33nCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s7;s8;s1s9;d1;d2;s2;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3.5,.866,0;-4.5,.866,0;-2.5,.866,0;-5.5,.866,0;-1.5,.866,0;-6.5,.866,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.5,1.366,0;-3.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-5.5,.366,0;-5.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;-6.75,.433,0;-6.75,1.299,0;-1.25,-3.8971,0;-.25,2.1651,0;

Duplicates ChEBI50443_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50443_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50443_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50443_p0.sdf

Formula	C₉H₁₈N₂O₄
MW	218.25
InChIKey	VUXMGAKZQBQIAH-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
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	-0.98
logP	0.8983
PSA	103.86
MR	53.6817
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.84458
PM7_Total_Energy_ev	-2901.90379
PM7_Electronic_Energy_ev	-16495.94045
PM7_Dipole_Debye	2.18586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	270.47
PM7_COSMO_Volue_cubic_ang	274.75
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	9.752
PM7_Global_Hardness_ev	4.876
PM7_Global_Softness_ev	0.20508613617719443
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.219
PM7_Electrophilicity_ev	2.3107064191960625
OPENEYE_Name	4-[5-aminopentyl(hydroxy)amino]-4-oxo-butanoic acid
SMILES	C(=O)(CCC(=O)O)N(CCCCCN)O
Canonical_SMILES	NCCCCCN(C(=O)CCC(=O)O)O
InChI	1/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14)
AuxInfo	1/1/N:5,6,7,3,4,8,9,1,2,10,11,12,13,14,15/E:(13,14)/F:5,6,7,3,4,8,9,1,2,10,11,12,14,13,15/rA:33nCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s7;s8;s1s9;d1;d2;s2;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3.5,.866,0;-4.5,.866,0;-2.5,.866,0;-5.5,.866,0;-1.5,.866,0;-6.5,.866,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.5,1.366,0;-3.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-5.5,.366,0;-5.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;-6.75,.433,0;-6.75,1.299,0;-1.25,-3.8971,0;-.25,2.1651,0;
Duplicates	ChEBI50443_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50443_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50443_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50443_p0.sdf