CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17299_p7 (6294)

Formula C₆H₈NO₄

MW 158.13

InChIKey RCCMXKJGURLWPB-GTYGPGSDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.91

logP -1.2876

PSA 102.24

MR 37.9907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.74943

PM7_Total_Energy_ev -2214.46651

PM7_Electronic_Energy_ev -10356.58089

PM7_Dipole_Debye 2.82176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.061

PM7_LUMO_Energy_ev 3.763

PM7_COSMO_Area_square_ang 177.76

PM7_COSMO_Volue_cubic_ang 179.44

PM7_Electron_Affinity_ev -3.763

PM7_Ionization_Energy_ev 6.061

PM7_Energy_Gap_ev 9.824

PM7_Global_Hardness_ev 4.912

PM7_Global_Softness_ev 0.20358306188925082

PM7_Chemical_Potential_ev -1.149

PM7_Electronigativity_ev 1.149

PM7_Back_Donation_Energy_ev -1.228

PM7_Electrophilicity_ev 0.1343852809446254

OPENEYE_Name (2~{S})-2-azaniumyl-4-methylene-pentanedioate

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

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

InChI 1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/fC6H8NO4/h7H/q-1

InChI_3D 1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p+1/t4-/m0/s1

AuxInfo 1/1/N:1,5,2,6,3,4,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:19cCCCCCCN+O-O-OOHHHHHHHH/rB:d1;s2;;s2;s4s5;s6;s3;s4;d3;d4;s1;s1;s5;s5;s6;s7;s7;s7;/rC:;1,0,0;1.5,.866,0;1.134,-2.2321,0;1.5,-.866,0;2,-1.7321,0;2.5,-2.5981,0;1,1.7321,0;1.134,-3.2321,0;2.5,.866,0;.2679,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;2.933,-2.3481,0;2.067,-2.8481,0;2.75,-3.0311,0;

Duplicates ChEBI17299_p7;ChEBI48029_s0_p7;ChEBI48031_p7;ChEBI48032_p7;ChEBI58733

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17299_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17299_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17299_p7.sdf

Formula	C₆H₈NO₄
MW	158.13
InChIKey	RCCMXKJGURLWPB-GTYGPGSDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.91
logP	-1.2876
PSA	102.24
MR	37.9907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.74943
PM7_Total_Energy_ev	-2214.46651
PM7_Electronic_Energy_ev	-10356.58089
PM7_Dipole_Debye	2.82176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.061
PM7_LUMO_Energy_ev	3.763
PM7_COSMO_Area_square_ang	177.76
PM7_COSMO_Volue_cubic_ang	179.44
PM7_Electron_Affinity_ev	-3.763
PM7_Ionization_Energy_ev	6.061
PM7_Energy_Gap_ev	9.824
PM7_Global_Hardness_ev	4.912
PM7_Global_Softness_ev	0.20358306188925082
PM7_Chemical_Potential_ev	-1.149
PM7_Electronigativity_ev	1.149
PM7_Back_Donation_Energy_ev	-1.228
PM7_Electrophilicity_ev	0.1343852809446254
OPENEYE_Name	(2~{S})-2-azaniumyl-4-methylene-pentanedioate
SMILES	C=C(C(=O)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CC(=C)C(=O)O
InChI	1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/fC6H8NO4/h7H/q-1
InChI_3D	1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p+1/t4-/m0/s1
AuxInfo	1/1/N:1,5,2,6,3,4,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:19cCCCCCCN+O-O-OOHHHHHHHH/rB:d1;s2;;s2;s4s5;s6;s3;s4;d3;d4;s1;s1;s5;s5;s6;s7;s7;s7;/rC:;1,0,0;1.5,.866,0;1.134,-2.2321,0;1.5,-.866,0;2,-1.7321,0;2.5,-2.5981,0;1,1.7321,0;1.134,-3.2321,0;2.5,.866,0;.2679,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;2.933,-2.3481,0;2.067,-2.8481,0;2.75,-3.0311,0;
Duplicates	ChEBI17299_p7;ChEBI48029_s0_p7;ChEBI48031_p7;ChEBI48032_p7;ChEBI58733
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17299_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17299_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17299_p7.sdf