CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI994_p0_t0 (237)

Formula C₇H₅NO₅

MW 183.12

InChIKey KACPVQQHDVBVFC-USKOVZBLNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -0.1762

PSA 117.69

MR 41.266

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.69576

PM7_Total_Energy_ev -2590.55225

PM7_Electronic_Energy_ev -12201.01024

PM7_Dipole_Debye 1.1024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.476

PM7_LUMO_Energy_ev 6.591

PM7_COSMO_Area_square_ang 192.63

PM7_COSMO_Volue_cubic_ang 199.51

PM7_Electron_Affinity_ev -6.591

PM7_Ionization_Energy_ev 1.476

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev 2.5575

PM7_Electronigativity_ev -2.5575

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 0.8108102454444032

OPENEYE_Name (~{Z})-2-amino-3-[(~{Z})-3-oxoprop-1-enyl]but-2-enedioate

SMILES C(=CC(=C(C(=O)[O-])N)C(=O)[O-])C=O

Canonical_SMILES O=C/C=CC(=C(/C(=O)O)N)C(=O)O

InChI 1/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/fC7H5NO5/q-2

InChI_3D 1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,12,10,13/E:(10,11)(12,13)/F:m/E:m/rA:18nCCCCCCCNO-O-OOOHHHHH/rB:w1;s1;s2;w4;s4;s5;s5;s6;s7;d3;d6;d7;s1;s2;s3;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;-1.5,-2.5981,0;0,-3.4641,0;1.5,-2.5981,0;-2,-1.7321,0;-1.5,.866,0;1.5,-.866,0;-2,-3.4641,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-3.8971,0;.5,-3.4641,0;

Duplicates ChEBI994_p0_t0;ChEBI29044_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI994_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI994_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI994_p0_t0.sdf

Formula	C₇H₅NO₅
MW	183.12
InChIKey	KACPVQQHDVBVFC-USKOVZBLNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-0.1762
PSA	117.69
MR	41.266
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.69576
PM7_Total_Energy_ev	-2590.55225
PM7_Electronic_Energy_ev	-12201.01024
PM7_Dipole_Debye	1.1024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.476
PM7_LUMO_Energy_ev	6.591
PM7_COSMO_Area_square_ang	192.63
PM7_COSMO_Volue_cubic_ang	199.51
PM7_Electron_Affinity_ev	-6.591
PM7_Ionization_Energy_ev	1.476
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	2.5575
PM7_Electronigativity_ev	-2.5575
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	0.8108102454444032
OPENEYE_Name	(~{Z})-2-amino-3-[(~{Z})-3-oxoprop-1-enyl]but-2-enedioate
SMILES	C(=CC(=C(C(=O)[O-])N)C(=O)[O-])C=O
Canonical_SMILES	O=C/C=CC(=C(/C(=O)O)N)C(=O)O
InChI	1/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/fC7H5NO5/q-2
InChI_3D	1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,12,10,13/E:(10,11)(12,13)/F:m/E:m/rA:18nCCCCCCCNO-O-OOOHHHHH/rB:w1;s1;s2;w4;s4;s5;s5;s6;s7;d3;d6;d7;s1;s2;s3;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;-1.5,-2.5981,0;0,-3.4641,0;1.5,-2.5981,0;-2,-1.7321,0;-1.5,.866,0;1.5,-.866,0;-2,-3.4641,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-3.8971,0;.5,-3.4641,0;
Duplicates	ChEBI994_p0_t0;ChEBI29044_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI994_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI994_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI994_p0_t0.sdf