CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16886_p0_t1 (5981)

Formula C₆H₅NO₄

MW 155.11

InChIKey XWJCPIDSQDMGHG-SQCIBZSTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.2214

PSA 98.45

MR 37.6163

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.44584

PM7_Total_Energy_ev -2172.65051

PM7_Electronic_Energy_ev -8962.96566

PM7_Dipole_Debye 3.63858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.283

PM7_LUMO_Energy_ev 6.54

PM7_COSMO_Area_square_ang 184.21

PM7_COSMO_Volue_cubic_ang 175.46

PM7_Electron_Affinity_ev -6.54

PM7_Ionization_Energy_ev 2.283

PM7_Energy_Gap_ev 8.823

PM7_Global_Hardness_ev 4.4115

PM7_Global_Softness_ev 0.22668026748271564

PM7_Chemical_Potential_ev 2.1285

PM7_Electronigativity_ev -2.1285

PM7_Back_Donation_Energy_ev -1.102875

PM7_Electrophilicity_ev 0.5134888643318599

OPENEYE_Name (~{E})-2-iminohex-3-enedioate

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

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

InChI 1/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-2,7H,3H2,(H,8,9)(H,10,11)/p-2/fC6H5NO4/q-2

InChI_3D 1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-2,7H,3H2,(H,8,9)(H,10,11)/b2-1+,7-4-

AuxInfo 1/1/N:2,1,6,3,5,4,7,9,11,8,10/E:(8,9)(10,11)/F:m/E:m/rA:16nCCCCCCNO-O-OOHHHHH/rB:w1;s1;s3;;s2s5;w3;s4;s5;d4;d5;s1;s2;s6;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;-.5,2.5981,0;1.5,-2.5981,0;1,1.7321,0;0,-3.4641,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;-1.75,.433,0;

Duplicates ChEBI16886_p0_t1;ChEBI16886_p7_t1;ChEBI57937_p0_t1;ChEBI57937_p7_t1;ChEBI77859_t1;ChEBI189697_p0_t1;ChEBI189697_p7_t1;ChEBI189698_p0_t1;ChEBI189698_p7_t1;ChEBI189700_p0_t1;ChEBI189700_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p0_t1.sdf

Formula	C₆H₅NO₄
MW	155.11
InChIKey	XWJCPIDSQDMGHG-SQCIBZSTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.2214
PSA	98.45
MR	37.6163
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.44584
PM7_Total_Energy_ev	-2172.65051
PM7_Electronic_Energy_ev	-8962.96566
PM7_Dipole_Debye	3.63858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.283
PM7_LUMO_Energy_ev	6.54
PM7_COSMO_Area_square_ang	184.21
PM7_COSMO_Volue_cubic_ang	175.46
PM7_Electron_Affinity_ev	-6.54
PM7_Ionization_Energy_ev	2.283
PM7_Energy_Gap_ev	8.823
PM7_Global_Hardness_ev	4.4115
PM7_Global_Softness_ev	0.22668026748271564
PM7_Chemical_Potential_ev	2.1285
PM7_Electronigativity_ev	-2.1285
PM7_Back_Donation_Energy_ev	-1.102875
PM7_Electrophilicity_ev	0.5134888643318599
OPENEYE_Name	(~{E})-2-iminohex-3-enedioate
SMILES	C(=CCC(=O)[O-])C(=N)C(=O)[O-]
Canonical_SMILES	OC(=O)C/C=C/C(=N)C(=O)O
InChI	1/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-2,7H,3H2,(H,8,9)(H,10,11)/p-2/fC6H5NO4/q-2
InChI_3D	1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-2,7H,3H2,(H,8,9)(H,10,11)/b2-1+,7-4-
AuxInfo	1/1/N:2,1,6,3,5,4,7,9,11,8,10/E:(8,9)(10,11)/F:m/E:m/rA:16nCCCCCCNO-O-OOHHHHH/rB:w1;s1;s3;;s2s5;w3;s4;s5;d4;d5;s1;s2;s6;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;-.5,2.5981,0;1.5,-2.5981,0;1,1.7321,0;0,-3.4641,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;-1.75,.433,0;
Duplicates	ChEBI16886_p0_t1;ChEBI16886_p7_t1;ChEBI57937_p0_t1;ChEBI57937_p7_t1;ChEBI77859_t1;ChEBI189697_p0_t1;ChEBI189697_p7_t1;ChEBI189698_p0_t1;ChEBI189698_p7_t1;ChEBI189700_p0_t1;ChEBI189700_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p0_t1.sdf