CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28095_s0_p0_t1 (8019)

Formula C₆H₈NO₅

MW 174.13

InChIKey PQEZQTKJNNVYLV-CUJOPZNPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.22

logP -1.0527

PSA 122.47

MR 39.5625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.59071

PM7_Total_Energy_ev -2510.29147

PM7_Electronic_Energy_ev -12121.49472

PM7_Dipole_Debye 5.59915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.21

PM7_LUMO_Energy_ev 3.335

PM7_COSMO_Area_square_ang 183.18

PM7_COSMO_Volue_cubic_ang 184.85

PM7_Electron_Affinity_ev -3.335

PM7_Ionization_Energy_ev 6.21

PM7_Energy_Gap_ev 9.545

PM7_Global_Hardness_ev 4.7725

PM7_Global_Softness_ev 0.20953378732320588

PM7_Chemical_Potential_ev -1.4375

PM7_Electronigativity_ev 1.4375

PM7_Back_Donation_Energy_ev -1.193125

PM7_Electrophilicity_ev 0.2164909638554217

OPENEYE_Name (~{E})-2-azaniumyl-3-hydroxy-hex-2-enedioate

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

Canonical_SMILES OC(=O)CC/C(=C(/C(=O)O)[NH3+])/O

InChI 1/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h8H,1-2,7H2,(H,9,10)(H,11,12)/p-1/fC6H8NO5/h7H/q-1

InChI_3D 1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h8H,1-2,7H2,(H,9,10)(H,11,12)/p+1/b5-3+

AuxInfo 1/1/N:5,6,2,4,1,3,7,12,9,11,8,10/E:(9,10)(11,12)/F:m/E:m/rA:20nCCCCCCN+O-O-OOOHHHHHHHH/rB:w1;s1;;s2;s4s5;s1;s3;s4;d3;d4;s2;s5;s5;s6;s6;s7;s7;s7;s12;/rC:;1,0,0;-.5,-.866,0;2.5,2.5981,0;1.5,.866,0;2,1.7321,0;-.5,.866,0;0,-1.7321,0;2,3.4641,0;-1.5,-.866,0;3.5,2.5981,0;1.5,-.866,0;1.067,1.116,0;1.933,.616,0;2.433,1.4821,0;1.567,1.9821,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.25,-1.299,0;

Duplicates ChEBI28095_s0_p0_t1;ChEBI28095_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p0_t1.sdf

Formula	C₆H₈NO₅
MW	174.13
InChIKey	PQEZQTKJNNVYLV-CUJOPZNPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.22
logP	-1.0527
PSA	122.47
MR	39.5625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.59071
PM7_Total_Energy_ev	-2510.29147
PM7_Electronic_Energy_ev	-12121.49472
PM7_Dipole_Debye	5.59915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.21
PM7_LUMO_Energy_ev	3.335
PM7_COSMO_Area_square_ang	183.18
PM7_COSMO_Volue_cubic_ang	184.85
PM7_Electron_Affinity_ev	-3.335
PM7_Ionization_Energy_ev	6.21
PM7_Energy_Gap_ev	9.545
PM7_Global_Hardness_ev	4.7725
PM7_Global_Softness_ev	0.20953378732320588
PM7_Chemical_Potential_ev	-1.4375
PM7_Electronigativity_ev	1.4375
PM7_Back_Donation_Energy_ev	-1.193125
PM7_Electrophilicity_ev	0.2164909638554217
OPENEYE_Name	(~{E})-2-azaniumyl-3-hydroxy-hex-2-enedioate
SMILES	C(=C(CCC(=O)[O-])O)(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)CC/C(=C(/C(=O)O)[NH3+])/O
InChI	1/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h8H,1-2,7H2,(H,9,10)(H,11,12)/p-1/fC6H8NO5/h7H/q-1
InChI_3D	1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h8H,1-2,7H2,(H,9,10)(H,11,12)/p+1/b5-3+
AuxInfo	1/1/N:5,6,2,4,1,3,7,12,9,11,8,10/E:(9,10)(11,12)/F:m/E:m/rA:20nCCCCCCN+O-O-OOOHHHHHHHH/rB:w1;s1;;s2;s4s5;s1;s3;s4;d3;d4;s2;s5;s5;s6;s6;s7;s7;s7;s12;/rC:;1,0,0;-.5,-.866,0;2.5,2.5981,0;1.5,.866,0;2,1.7321,0;-.5,.866,0;0,-1.7321,0;2,3.4641,0;-1.5,-.866,0;3.5,2.5981,0;1.5,-.866,0;1.067,1.116,0;1.933,.616,0;2.433,1.4821,0;1.567,1.9821,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.25,-1.299,0;
Duplicates	ChEBI28095_s0_p0_t1;ChEBI28095_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p0_t1.sdf