CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40139_p7 (12864)

Formula C₆H₉N₂O₄

MW 173.15

InChIKey XZFMJVJDSYRWDQ-QRMKSLRGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -8.84

logP -0.5417

PSA 117.23

MR 42.8104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.231

PM7_Total_Energy_ev -2414.34485

PM7_Electronic_Energy_ev -12402.80337

PM7_Dipole_Debye 3.72098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.949

PM7_LUMO_Energy_ev 4.092

PM7_COSMO_Area_square_ang 179.33

PM7_COSMO_Volue_cubic_ang 188.38

PM7_Electron_Affinity_ev -4.092

PM7_Ionization_Energy_ev 5.949

PM7_Energy_Gap_ev 10.041

PM7_Global_Hardness_ev 5.0205

PM7_Global_Softness_ev 0.19918334827208445

PM7_Chemical_Potential_ev -0.9285

PM7_Electronigativity_ev 0.9285

PM7_Back_Donation_Energy_ev -1.255125

PM7_Electrophilicity_ev 0.08585920227069017

OPENEYE_Name (2~{R},4~{R})-4-aminopyrrolidin-1-ium-2,4-dicarboxylate

SMILES C(=O)(C1CC(C[NH2+]1)(C(=O)[O-])N)[O-]

Canonical_SMILES OC(=O)[C@@H]1[NH2+]C[C@@](C1)(N)C(=O)O

InChI 1/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/p-1/fC6H9N2O4/h8H/q-1

InChI_3D 1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/p+1/t3-,6-/m1/s1

AuxInfo 1/1/N:3,4,5,1,2,6,8,7,9,11,10,12/E:(9,10)(11,12)/F:m/E:m/rA:21cCCCCCCN+NOOO-O-HHHHHHHHH/rB:;;;s1s3;s2s3s4;s4s5;s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s7;s8;s8;s7;/rC:-1.9056,.241,0;2.7127,-.3666,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;.8172,-1.7403,0;-2.7143,.8292,0;3.0202,-1.3182,0;-2.0108,-.7535,0;3.383,.3755,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.1654,1.9134,0;1.2214,-2.0345,0;.3602,-1.9433,0;.835,1.9145,0;

Duplicates ChEBI40139_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40139_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40139_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40139_p7.sdf

Formula	C₆H₉N₂O₄
MW	173.15
InChIKey	XZFMJVJDSYRWDQ-QRMKSLRGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-8.84
logP	-0.5417
PSA	117.23
MR	42.8104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.231
PM7_Total_Energy_ev	-2414.34485
PM7_Electronic_Energy_ev	-12402.80337
PM7_Dipole_Debye	3.72098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.949
PM7_LUMO_Energy_ev	4.092
PM7_COSMO_Area_square_ang	179.33
PM7_COSMO_Volue_cubic_ang	188.38
PM7_Electron_Affinity_ev	-4.092
PM7_Ionization_Energy_ev	5.949
PM7_Energy_Gap_ev	10.041
PM7_Global_Hardness_ev	5.0205
PM7_Global_Softness_ev	0.19918334827208445
PM7_Chemical_Potential_ev	-0.9285
PM7_Electronigativity_ev	0.9285
PM7_Back_Donation_Energy_ev	-1.255125
PM7_Electrophilicity_ev	0.08585920227069017
OPENEYE_Name	(2~{R},4~{R})-4-aminopyrrolidin-1-ium-2,4-dicarboxylate
SMILES	C(=O)(C1CC(C[NH2+]1)(C(=O)[O-])N)[O-]
Canonical_SMILES	OC(=O)[C@@H]1[NH2+]C[C@@](C1)(N)C(=O)O
InChI	1/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/p-1/fC6H9N2O4/h8H/q-1
InChI_3D	1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/p+1/t3-,6-/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,6,8,7,9,11,10,12/E:(9,10)(11,12)/F:m/E:m/rA:21cCCCCCCN+NOOO-O-HHHHHHHHH/rB:;;;s1s3;s2s3s4;s4s5;s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s7;s8;s8;s7;/rC:-1.9056,.241,0;2.7127,-.3666,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;.8172,-1.7403,0;-2.7143,.8292,0;3.0202,-1.3182,0;-2.0108,-.7535,0;3.383,.3755,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.1654,1.9134,0;1.2214,-2.0345,0;.3602,-1.9433,0;.835,1.9145,0;
Duplicates	ChEBI40139_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40139_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40139_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40139_p7.sdf