CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16953 (6029)

Formula C₆H₇NO₅

MW 173.13

InChIKey OTCCIMWXFLJLIA-AKZBRJLWNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP -0.5587

PSA 103.7

MR 37.5013

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.38179

PM7_Total_Energy_ev -2496.04882

PM7_Electronic_Energy_ev -11773.56734

PM7_Dipole_Debye 9.80579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.34

PM7_LUMO_Energy_ev 7.99

PM7_COSMO_Area_square_ang 191.01

PM7_COSMO_Volue_cubic_ang 194.24

PM7_Electron_Affinity_ev -7.99

PM7_Ionization_Energy_ev 1.34

PM7_Energy_Gap_ev 9.33

PM7_Global_Hardness_ev 4.665

PM7_Global_Softness_ev 0.21436227224008575

PM7_Chemical_Potential_ev 3.325

PM7_Electronigativity_ev -3.325

PM7_Back_Donation_Energy_ev -1.16625

PM7_Electrophilicity_ev 1.184954448017149

OPENEYE_Name (2~{S})-2-acetamidobutanedioate

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)/p-2/fC6H7NO5/h7H/q-2

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:4,5,1,6,2,3,7,10,8,11,9,12/E:(9,10)(11,12)/F:m/E:m/rA:19cCCCCCCNO-O-OOOHHHHHHH/rB:;;s1;s2;s3s5;s1s6;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s7;/rC:;1,3.4641,0;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;2,3.4641,0;-.866,3.2321,0;1,0,0;.5,4.3301,0;-1.7321,1.7321,0;-.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;

Duplicates ChEBI16953;ChEBI195274

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16953.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16953.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16953.sdf

Formula	C₆H₇NO₅
MW	173.13
InChIKey	OTCCIMWXFLJLIA-AKZBRJLWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	-0.5587
PSA	103.7
MR	37.5013
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.38179
PM7_Total_Energy_ev	-2496.04882
PM7_Electronic_Energy_ev	-11773.56734
PM7_Dipole_Debye	9.80579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.34
PM7_LUMO_Energy_ev	7.99
PM7_COSMO_Area_square_ang	191.01
PM7_COSMO_Volue_cubic_ang	194.24
PM7_Electron_Affinity_ev	-7.99
PM7_Ionization_Energy_ev	1.34
PM7_Energy_Gap_ev	9.33
PM7_Global_Hardness_ev	4.665
PM7_Global_Softness_ev	0.21436227224008575
PM7_Chemical_Potential_ev	3.325
PM7_Electronigativity_ev	-3.325
PM7_Back_Donation_Energy_ev	-1.16625
PM7_Electrophilicity_ev	1.184954448017149
OPENEYE_Name	(2~{S})-2-acetamidobutanedioate
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)/p-2/fC6H7NO5/h7H/q-2
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:4,5,1,6,2,3,7,10,8,11,9,12/E:(9,10)(11,12)/F:m/E:m/rA:19cCCCCCCNO-O-OOOHHHHHHH/rB:;;s1;s2;s3s5;s1s6;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s7;/rC:;1,3.4641,0;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;2,3.4641,0;-.866,3.2321,0;1,0,0;.5,4.3301,0;-1.7321,1.7321,0;-.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;
Duplicates	ChEBI16953;ChEBI195274
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16953.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16953.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16953.sdf