CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193747_s0_p7 (107057)

Formula C₇H₁₁N₂O₅

MW 203.17

InChIKey ARSVRKCVNFIICJ-UQBSYZOCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.91

logP -1.9482

PSA 131.34

MR 46.2734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.09599

PM7_Total_Energy_ev -2860.51215

PM7_Electronic_Energy_ev -15576.87871

PM7_Dipole_Debye 4.69924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.104

PM7_LUMO_Energy_ev 3.686

PM7_COSMO_Area_square_ang 214.21

PM7_COSMO_Volue_cubic_ang 226.95

PM7_Electron_Affinity_ev -3.686

PM7_Ionization_Energy_ev 6.104

PM7_Energy_Gap_ev 9.79

PM7_Global_Hardness_ev 4.895

PM7_Global_Softness_ev 0.20429009193054137

PM7_Chemical_Potential_ev -1.209

PM7_Electronigativity_ev 1.209

PM7_Back_Donation_Energy_ev -1.22375

PM7_Electrophilicity_ev 0.14930347293156282

OPENEYE_Name (2~{R})-2-azaniumyl-4-[[(1~{S})-1-carboxylatoethyl]amino]-4-oxo-butanoate

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

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

InChI 1/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/fC7H11N2O5/h8-9H/q-1

InChI_3D 1S/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p+1/t3-,4+/m0/s1

AuxInfo 1/1/N:4,5,6,7,1,2,3,8,9,10,11,13,12,14/E:(11,12)(13,14)/F:m/E:m/rA:25cCCCCCCCN+NOOOO-O-HHHHHHHHHHH/rB:;;;s1;s2s4;s3s5;s7;s1s6;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s7;s8;s8;s9;s8;/rC:;-.866,2.2321,0;-1.866,-1.2321,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-1.866,-.2321,0;-.866,3.2321,0;-2.7321,-1.7321,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;.25,2.1651,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1,.866,0;-1.75,-3.0311,0;

Duplicates ChEBI193747_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193747_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193747_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193747_s0_p7.sdf

Formula	C₇H₁₁N₂O₅
MW	203.17
InChIKey	ARSVRKCVNFIICJ-UQBSYZOCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.91
logP	-1.9482
PSA	131.34
MR	46.2734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.09599
PM7_Total_Energy_ev	-2860.51215
PM7_Electronic_Energy_ev	-15576.87871
PM7_Dipole_Debye	4.69924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.104
PM7_LUMO_Energy_ev	3.686
PM7_COSMO_Area_square_ang	214.21
PM7_COSMO_Volue_cubic_ang	226.95
PM7_Electron_Affinity_ev	-3.686
PM7_Ionization_Energy_ev	6.104
PM7_Energy_Gap_ev	9.79
PM7_Global_Hardness_ev	4.895
PM7_Global_Softness_ev	0.20429009193054137
PM7_Chemical_Potential_ev	-1.209
PM7_Electronigativity_ev	1.209
PM7_Back_Donation_Energy_ev	-1.22375
PM7_Electrophilicity_ev	0.14930347293156282
OPENEYE_Name	(2~{R})-2-azaniumyl-4-[[(1~{S})-1-carboxylatoethyl]amino]-4-oxo-butanoate
SMILES	C(=O)(CC(C(=O)[O-])[NH3+])NC(C(=O)[O-])C
Canonical_SMILES	O=C(C[C@H](C(=O)O)[NH3+])N[C@H](C(=O)O)C
InChI	1/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/fC7H11N2O5/h8-9H/q-1
InChI_3D	1S/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p+1/t3-,4+/m0/s1
AuxInfo	1/1/N:4,5,6,7,1,2,3,8,9,10,11,13,12,14/E:(11,12)(13,14)/F:m/E:m/rA:25cCCCCCCCN+NOOOO-O-HHHHHHHHHHH/rB:;;;s1;s2s4;s3s5;s7;s1s6;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s7;s8;s8;s9;s8;/rC:;-.866,2.2321,0;-1.866,-1.2321,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-1.866,-.2321,0;-.866,3.2321,0;-2.7321,-1.7321,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;.25,2.1651,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1,.866,0;-1.75,-3.0311,0;
Duplicates	ChEBI193747_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193747_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193747_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193747_s0_p7.sdf