CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28245_p0 (8107)

Formula C₇H₁₁NO₅

MW 189.17

InChIKey UKCSFKLWNHUBDY-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.43

logP -0.0774

PSA 117.69

MR 42.214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.86389

PM7_Total_Energy_ev -2671.54169

PM7_Electronic_Energy_ev -13261.22726

PM7_Dipole_Debye 0.26952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.519

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 218.08

PM7_COSMO_Volue_cubic_ang 219.93

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 10.519

PM7_Energy_Gap_ev 9.596

PM7_Global_Hardness_ev 4.798

PM7_Global_Softness_ev 0.20842017507294705

PM7_Chemical_Potential_ev -5.721

PM7_Electronigativity_ev 5.721

PM7_Back_Donation_Energy_ev -1.1995

PM7_Electrophilicity_ev 3.4107795956648603

OPENEYE_Name (2~{S})-2-amino-6-oxo-heptanedioic acid

SMILES C(=O)(C(=O)O)CCCC(C(=O)O)N

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

InChI 1/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1

AuxInfo 1/1/N:5,6,4,7,1,3,2,8,9,11,13,10,12/E:(10,11)(12,13)/F:5,6,4,7,1,3,2,8,9,13,11,12,10/rA:24cCCCCCCCNOOOOOHHHHHHHHHHH/rB:s1;;s1;s4;s5;s3s6;s7;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s12;s13;/rC:;-.5,-.866,0;-1.134,3.9641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-1.5,-.866,0;-.2679,3.4641,0;0,-1.7321,0;-1.134,4.9641,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-3,4.3301,0;-2.25,4.7631,0;-.25,-2.1651,0;-.701,5.2141,0;

Duplicates ChEBI28245_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28245_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28245_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28245_p0.sdf

Formula	C₇H₁₁NO₅
MW	189.17
InChIKey	UKCSFKLWNHUBDY-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.43
logP	-0.0774
PSA	117.69
MR	42.214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.86389
PM7_Total_Energy_ev	-2671.54169
PM7_Electronic_Energy_ev	-13261.22726
PM7_Dipole_Debye	0.26952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.519
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	218.08
PM7_COSMO_Volue_cubic_ang	219.93
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	10.519
PM7_Energy_Gap_ev	9.596
PM7_Global_Hardness_ev	4.798
PM7_Global_Softness_ev	0.20842017507294705
PM7_Chemical_Potential_ev	-5.721
PM7_Electronigativity_ev	5.721
PM7_Back_Donation_Energy_ev	-1.1995
PM7_Electrophilicity_ev	3.4107795956648603
OPENEYE_Name	(2~{S})-2-amino-6-oxo-heptanedioic acid
SMILES	C(=O)(C(=O)O)CCCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CCCC(=O)C(=O)O
InChI	1/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1
AuxInfo	1/1/N:5,6,4,7,1,3,2,8,9,11,13,10,12/E:(10,11)(12,13)/F:5,6,4,7,1,3,2,8,9,13,11,12,10/rA:24cCCCCCCCNOOOOOHHHHHHHHHHH/rB:s1;;s1;s4;s5;s3s6;s7;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s12;s13;/rC:;-.5,-.866,0;-1.134,3.9641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-1.5,-.866,0;-.2679,3.4641,0;0,-1.7321,0;-1.134,4.9641,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-3,4.3301,0;-2.25,4.7631,0;-.25,-2.1651,0;-.701,5.2141,0;
Duplicates	ChEBI28245_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28245_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28245_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28245_p0.sdf