CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40139_p0 (12863)

Formula C₆H₁₀N₂O₄

MW 174.16

InChIKey XZFMJVJDSYRWDQ-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -9.93

logP -0.7559

PSA 112.65

MR 41.8477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.19074

PM7_Total_Energy_ev -2426.09385

PM7_Electronic_Energy_ev -12664.95616

PM7_Dipole_Debye 3.29837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev 0.229

PM7_COSMO_Area_square_ang 182.13

PM7_COSMO_Volue_cubic_ang 192.92

PM7_Electron_Affinity_ev -0.229

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 10.407

PM7_Global_Hardness_ev 5.2035

PM7_Global_Softness_ev 0.19217834150091284

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -1.300875

PM7_Electrophilicity_ev 2.3777890122033245

OPENEYE_Name (2~{R},4~{R})-4-aminopyrrolidine-2,4-dicarboxylic acid

SMILES C(=O)(C1CC(CN1)(C(=O)O)N)O

Canonical_SMILES OC(=O)[C@@H]1NC[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)/f/h9,11H

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)/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:3,4,5,1,2,6,8,7,11,9,12,10/rA:22cCCCCCCNNOOOOHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s4s5;s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s7;s8;s8;s11;s12;/rC:-.8077,1.8171,0;2.7127,-.3666,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;.8172,-1.7403,0;-.309,2.6838,0;3.0202,-1.3182,0;-1.8077,1.8157,0;3.383,.3755,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.7634,.7487,0;.5,2.0426,0;1.2214,-2.0345,0;.3602,-1.9433,0;-2.0583,2.2483,0;3.8719,.2707,0;

Duplicates ChEBI40139_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40139_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40139_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40139_p0.sdf

Formula	C₆H₁₀N₂O₄
MW	174.16
InChIKey	XZFMJVJDSYRWDQ-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-9.93
logP	-0.7559
PSA	112.65
MR	41.8477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.19074
PM7_Total_Energy_ev	-2426.09385
PM7_Electronic_Energy_ev	-12664.95616
PM7_Dipole_Debye	3.29837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	0.229
PM7_COSMO_Area_square_ang	182.13
PM7_COSMO_Volue_cubic_ang	192.92
PM7_Electron_Affinity_ev	-0.229
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	10.407
PM7_Global_Hardness_ev	5.2035
PM7_Global_Softness_ev	0.19217834150091284
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-1.300875
PM7_Electrophilicity_ev	2.3777890122033245
OPENEYE_Name	(2~{R},4~{R})-4-aminopyrrolidine-2,4-dicarboxylic acid
SMILES	C(=O)(C1CC(CN1)(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@@H]1NC[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)/f/h9,11H
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)/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:3,4,5,1,2,6,8,7,11,9,12,10/rA:22cCCCCCCNNOOOOHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s4s5;s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s7;s8;s8;s11;s12;/rC:-.8077,1.8171,0;2.7127,-.3666,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;.8172,-1.7403,0;-.309,2.6838,0;3.0202,-1.3182,0;-1.8077,1.8157,0;3.383,.3755,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.7634,.7487,0;.5,2.0426,0;1.2214,-2.0345,0;.3602,-1.9433,0;-2.0583,2.2483,0;3.8719,.2707,0;
Duplicates	ChEBI40139_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40139_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40139_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40139_p0.sdf