CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28095_s0_p7_t0 (8020)

Formula C₆H₈NO₅

MW 174.13

InChIKey HXWZRYKURKEOSO-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 1

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 -3.91

logP -1.8846

PSA 119.31

MR 38.6647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.22053

PM7_Total_Energy_ev -2510.28831

PM7_Electronic_Energy_ev -12313.0471

PM7_Dipole_Debye 4.26934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.195

PM7_LUMO_Energy_ev 3.184

PM7_COSMO_Area_square_ang 181.82

PM7_COSMO_Volue_cubic_ang 189.98

PM7_Electron_Affinity_ev -3.184

PM7_Ionization_Energy_ev 6.195

PM7_Energy_Gap_ev 9.379

PM7_Global_Hardness_ev 4.6895

PM7_Global_Softness_ev 0.21324234993069624

PM7_Chemical_Potential_ev -1.5055

PM7_Electronigativity_ev 1.5055

PM7_Back_Donation_Energy_ev -1.172375

PM7_Electrophilicity_ev 0.2416601183495042

OPENEYE_Name (2~{R})-2-azaniumyl-3-oxo-hexanedioate

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

Canonical_SMILES OC(=O)CCC(=O)[C@H](C(=O)O)[NH3+]

InChI 1/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,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/h5H,1-2,7H2,(H,9,10)(H,11,12)/p+1/t5-/m1/s1

AuxInfo 1/1/N:4,5,1,2,6,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:m/E:m/rA:20cCCCCCCN+OOOO-O-HHHHHHHH/rB:;;s1;s2s4;s1s3;s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-1.5,-2.5981,0;.366,1.366,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2.5,-2.5981,0;.366,2.366,0;-1,-3.4641,0;1.2321,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;

Duplicates ChEBI28095_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p7_t0.sdf

Formula	C₆H₈NO₅
MW	174.13
InChIKey	HXWZRYKURKEOSO-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	1
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	-3.91
logP	-1.8846
PSA	119.31
MR	38.6647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.22053
PM7_Total_Energy_ev	-2510.28831
PM7_Electronic_Energy_ev	-12313.0471
PM7_Dipole_Debye	4.26934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.195
PM7_LUMO_Energy_ev	3.184
PM7_COSMO_Area_square_ang	181.82
PM7_COSMO_Volue_cubic_ang	189.98
PM7_Electron_Affinity_ev	-3.184
PM7_Ionization_Energy_ev	6.195
PM7_Energy_Gap_ev	9.379
PM7_Global_Hardness_ev	4.6895
PM7_Global_Softness_ev	0.21324234993069624
PM7_Chemical_Potential_ev	-1.5055
PM7_Electronigativity_ev	1.5055
PM7_Back_Donation_Energy_ev	-1.172375
PM7_Electrophilicity_ev	0.2416601183495042
OPENEYE_Name	(2~{R})-2-azaniumyl-3-oxo-hexanedioate
SMILES	C(=O)(CCC(=O)[O-])C(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)CCC(=O)[C@H](C(=O)O)[NH3+]
InChI	1/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,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/h5H,1-2,7H2,(H,9,10)(H,11,12)/p+1/t5-/m1/s1
AuxInfo	1/1/N:4,5,1,2,6,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:m/E:m/rA:20cCCCCCCN+OOOO-O-HHHHHHHH/rB:;;s1;s2s4;s1s3;s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-1.5,-2.5981,0;.366,1.366,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2.5,-2.5981,0;.366,2.366,0;-1,-3.4641,0;1.2321,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;
Duplicates	ChEBI28095_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p7_t0.sdf