CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7351_p0 (3286)

Formula C₆H₁₂N₂O₃

MW 160.17

InChIKey YLZRFVZUZIJABA-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 6

Unbranched_Chain 3

Chiral_Centers 1

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 -4.16

logP 0.0157

PSA 92.42

MR 38.4369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.00727

PM7_Total_Energy_ev -2158.30046

PM7_Electronic_Energy_ev -10773.80015

PM7_Dipole_Debye 3.99439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.961

PM7_LUMO_Energy_ev 0.435

PM7_COSMO_Area_square_ang 196.99

PM7_COSMO_Volue_cubic_ang 198.26

PM7_Electron_Affinity_ev -0.435

PM7_Ionization_Energy_ev 9.961

PM7_Energy_Gap_ev 10.396

PM7_Global_Hardness_ev 5.198

PM7_Global_Softness_ev 0.19238168526356292

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -1.2995

PM7_Electrophilicity_ev 2.1822017121969988

OPENEYE_Name (2~{S})-4-acetamido-2-amino-butanoic acid

SMILES C(=O)(C)NCCC(C(=O)O)N

Canonical_SMILES CC(=O)NCC[C@@H](C(=O)O)N

InChI 1/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(10,11)/F:3,4,5,1,6,2,7,8,9,11,10/rA:23cCCCCCCNNOOOHHHHHHHHHHHH/rB:;s1;;s4;s2s4;s6;s1s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s11;/rC:;.134,3.9641,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;1.5,4.3301,0;-.5,.866,0;1,0,0;.134,4.9641,0;-.7321,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;1.25,4.7631,0;2,4.3301,0;-1,.866,0;-1.1651,3.7141,0;

Duplicates ChEBI7351_p0;ChEBI188981_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7351_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7351_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7351_p0.sdf

Formula	C₆H₁₂N₂O₃
MW	160.17
InChIKey	YLZRFVZUZIJABA-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	6
Unbranched_Chain	3
Chiral_Centers	1
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	-4.16
logP	0.0157
PSA	92.42
MR	38.4369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.00727
PM7_Total_Energy_ev	-2158.30046
PM7_Electronic_Energy_ev	-10773.80015
PM7_Dipole_Debye	3.99439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.961
PM7_LUMO_Energy_ev	0.435
PM7_COSMO_Area_square_ang	196.99
PM7_COSMO_Volue_cubic_ang	198.26
PM7_Electron_Affinity_ev	-0.435
PM7_Ionization_Energy_ev	9.961
PM7_Energy_Gap_ev	10.396
PM7_Global_Hardness_ev	5.198
PM7_Global_Softness_ev	0.19238168526356292
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-1.2995
PM7_Electrophilicity_ev	2.1822017121969988
OPENEYE_Name	(2~{S})-4-acetamido-2-amino-butanoic acid
SMILES	C(=O)(C)NCCC(C(=O)O)N
Canonical_SMILES	CC(=O)NCC[C@@H](C(=O)O)N
InChI	1/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(10,11)/F:3,4,5,1,6,2,7,8,9,11,10/rA:23cCCCCCCNNOOOHHHHHHHHHHHH/rB:;s1;;s4;s2s4;s6;s1s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s11;/rC:;.134,3.9641,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;1.5,4.3301,0;-.5,.866,0;1,0,0;.134,4.9641,0;-.7321,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;1.25,4.7631,0;2,4.3301,0;-1,.866,0;-1.1651,3.7141,0;
Duplicates	ChEBI7351_p0;ChEBI188981_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7351_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7351_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7351_p0.sdf