CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21547 (7334)

Formula C₆H₉NO₅

MW 175.14

InChIKey OTCCIMWXFLJLIA-CUNNJMNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.08

logP -0.5587

PSA 103.7

MR 37.5013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.04383

PM7_Total_Energy_ev -2522.38741

PM7_Electronic_Energy_ev -12317.11453

PM7_Dipole_Debye 4.94934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.409

PM7_LUMO_Energy_ev 0.066

PM7_COSMO_Area_square_ang 193.89

PM7_COSMO_Volue_cubic_ang 195.39

PM7_Electron_Affinity_ev -0.066

PM7_Ionization_Energy_ev 10.409

PM7_Energy_Gap_ev 10.475

PM7_Global_Hardness_ev 5.2375

PM7_Global_Softness_ev 0.1909307875894988

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -1.309375

PM7_Electrophilicity_ev 2.5531658472553698

OPENEYE_Name (2~{S})-2-acetamidobutanedioic acid

SMILES C(=O)(C)NC(C(=O)O)CC(=O)O

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)NC(=O)C

InChI 1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H

InChI_3D 1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

AuxInfo 1/1/N:4,5,1,6,2,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:4,5,1,6,2,3,7,8,11,9,12,10/rA:21cCCCCCCNOOOOOHHHHHHHHH/rB:;;s1;s2;s3s5;s1s6;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s7;s11;s12;/rC:;1,3.4641,0;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;.5,4.3301,0;-1.7321,1.7321,0;2,3.4641,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;2.25,3.8971,0;-1.299,3.4821,0;

Duplicates ChEBI21547;ChEBI176586;ChEBI177033_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21547.sdf

Formula	C₆H₉NO₅
MW	175.14
InChIKey	OTCCIMWXFLJLIA-CUNNJMNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.08
logP	-0.5587
PSA	103.7
MR	37.5013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.04383
PM7_Total_Energy_ev	-2522.38741
PM7_Electronic_Energy_ev	-12317.11453
PM7_Dipole_Debye	4.94934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.409
PM7_LUMO_Energy_ev	0.066
PM7_COSMO_Area_square_ang	193.89
PM7_COSMO_Volue_cubic_ang	195.39
PM7_Electron_Affinity_ev	-0.066
PM7_Ionization_Energy_ev	10.409
PM7_Energy_Gap_ev	10.475
PM7_Global_Hardness_ev	5.2375
PM7_Global_Softness_ev	0.1909307875894988
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-1.309375
PM7_Electrophilicity_ev	2.5531658472553698
OPENEYE_Name	(2~{S})-2-acetamidobutanedioic acid
SMILES	C(=O)(C)NC(C(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)NC(=O)C
InChI	1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H
InChI_3D	1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
AuxInfo	1/1/N:4,5,1,6,2,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:4,5,1,6,2,3,7,8,11,9,12,10/rA:21cCCCCCCNOOOOOHHHHHHHHH/rB:;;s1;s2;s3s5;s1s6;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s7;s11;s12;/rC:;1,3.4641,0;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;.5,4.3301,0;-1.7321,1.7321,0;2,3.4641,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;2.25,3.8971,0;-1.299,3.4821,0;
Duplicates	ChEBI21547;ChEBI176586;ChEBI177033_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21547.sdf