CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16576_p0 (5737)

Formula C₆H₁₂N₂O₃

MW 160.17

InChIKey DEFJQIDDEAULHB-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.85

logP 0.0141

PSA 92.42

MR 38.4369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.19854

PM7_Total_Energy_ev -2158.34462

PM7_Electronic_Energy_ev -10975.35409

PM7_Dipole_Debye 3.5625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev 0.421

PM7_COSMO_Area_square_ang 194.44

PM7_COSMO_Volue_cubic_ang 199.08

PM7_Electron_Affinity_ev -0.421

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 10.401

PM7_Global_Hardness_ev 5.2005

PM7_Global_Softness_ev 0.19228920296125374

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.300125

PM7_Electrophilicity_ev 2.1962907653110277

OPENEYE_Name (2~{R})-2-[[(2~{R})-2-aminopropanoyl]amino]propanoic acid

SMILES C(=O)(C(C)N)NC(C(=O)O)C

Canonical_SMILES C[C@H](C(=O)O)NC(=O)[C@H](N)C

InChI 1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,10,11/E:(10,11)/F:3,4,5,6,1,2,7,8,9,11,10/rA:23cCCCCCCNNOOOHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s11;/rC:;-.866,2.2321,0;.366,-1.366,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.75,-1.299,0;.25,2.1651,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;-1.299,3.4821,0;

Duplicates ChEBI16576_p0;ChEBI72816_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16576_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16576_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16576_p0.sdf

Formula	C₆H₁₂N₂O₃
MW	160.17
InChIKey	DEFJQIDDEAULHB-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.85
logP	0.0141
PSA	92.42
MR	38.4369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.19854
PM7_Total_Energy_ev	-2158.34462
PM7_Electronic_Energy_ev	-10975.35409
PM7_Dipole_Debye	3.5625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	0.421
PM7_COSMO_Area_square_ang	194.44
PM7_COSMO_Volue_cubic_ang	199.08
PM7_Electron_Affinity_ev	-0.421
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	10.401
PM7_Global_Hardness_ev	5.2005
PM7_Global_Softness_ev	0.19228920296125374
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.300125
PM7_Electrophilicity_ev	2.1962907653110277
OPENEYE_Name	(2~{R})-2-[[(2~{R})-2-aminopropanoyl]amino]propanoic acid
SMILES	C(=O)(C(C)N)NC(C(=O)O)C
Canonical_SMILES	C[C@H](C(=O)O)NC(=O)[C@H](N)C
InChI	1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,10,11/E:(10,11)/F:3,4,5,6,1,2,7,8,9,11,10/rA:23cCCCCCCNNOOOHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s11;/rC:;-.866,2.2321,0;.366,-1.366,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.75,-1.299,0;.25,2.1651,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;-1.299,3.4821,0;
Duplicates	ChEBI16576_p0;ChEBI72816_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16576_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16576_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16576_p0.sdf