CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI994_p7_t0 (238)

Formula C₇H₆NO₅

MW 184.13

InChIKey KACPVQQHDVBVFC-GSDOQVSYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.72

logP -1.5933

PSA 119.31

MR 42.5237

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.28163

PM7_Total_Energy_ev -2604.54437

PM7_Electronic_Energy_ev -12457.39591

PM7_Dipole_Debye 3.84246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.226

PM7_LUMO_Energy_ev 2.139

PM7_COSMO_Area_square_ang 193.92

PM7_COSMO_Volue_cubic_ang 196.69

PM7_Electron_Affinity_ev -2.139

PM7_Ionization_Energy_ev 6.226

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -2.0435

PM7_Electronigativity_ev 2.0435

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 0.49921007172743576

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

SMILES C(=CC(=C(C(=O)[O-])[NH3+])C(=O)[O-])C=O

Canonical_SMILES O=C/C=CC(=C(/C(=O)O)[NH3+])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-1/fC7H6NO5/h8H/q-1

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)/p+1/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:19nCCCCCCCN+O-O-OOOHHHHHH/rB:w1;s1;s2;w4;s4;s5;s5;s6;s7;d3;d6;d7;s1;s2;s3;s8;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;-.433,-3.7141,0;.433,-3.2141,0;.25,-3.8971,0;

Duplicates ChEBI994_p7_t0;ChEBI995_p7_t0;ChEBI19448_p7_t0;ChEBI29044_p7_t0;ChEBI77612_t0;ChEBI77803_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI994_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI994_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI994_p7_t0.sdf

Formula	C₇H₆NO₅
MW	184.13
InChIKey	KACPVQQHDVBVFC-GSDOQVSYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.72
logP	-1.5933
PSA	119.31
MR	42.5237
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.28163
PM7_Total_Energy_ev	-2604.54437
PM7_Electronic_Energy_ev	-12457.39591
PM7_Dipole_Debye	3.84246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.226
PM7_LUMO_Energy_ev	2.139
PM7_COSMO_Area_square_ang	193.92
PM7_COSMO_Volue_cubic_ang	196.69
PM7_Electron_Affinity_ev	-2.139
PM7_Ionization_Energy_ev	6.226
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-2.0435
PM7_Electronigativity_ev	2.0435
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	0.49921007172743576
OPENEYE_Name	(~{Z})-2-azaniumyl-3-[(~{Z})-3-oxoprop-1-enyl]but-2-enedioate
SMILES	C(=CC(=C(C(=O)[O-])[NH3+])C(=O)[O-])C=O
Canonical_SMILES	O=C/C=CC(=C(/C(=O)O)[NH3+])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-1/fC7H6NO5/h8H/q-1
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)/p+1/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:19nCCCCCCCN+O-O-OOOHHHHHH/rB:w1;s1;s2;w4;s4;s5;s5;s6;s7;d3;d6;d7;s1;s2;s3;s8;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;-.433,-3.7141,0;.433,-3.2141,0;.25,-3.8971,0;
Duplicates	ChEBI994_p7_t0;ChEBI995_p7_t0;ChEBI19448_p7_t0;ChEBI29044_p7_t0;ChEBI77612_t0;ChEBI77803_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI994_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI994_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI994_p7_t0.sdf