CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16543_p0 (5711)

Formula C₇H₁₄N₂O₃

MW 174.2

InChIKey JRLGPAXAGHMNOL-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 4

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 -1.24

logP 0.4058

PSA 92.42

MR 43.2439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.20051

PM7_Total_Energy_ev -2308.06688

PM7_Electronic_Energy_ev -12414.95719

PM7_Dipole_Debye 2.96737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.678

PM7_LUMO_Energy_ev 0.31

PM7_COSMO_Area_square_ang 214.93

PM7_COSMO_Volue_cubic_ang 219.34

PM7_Electron_Affinity_ev -0.31

PM7_Ionization_Energy_ev 9.678

PM7_Energy_Gap_ev 9.988

PM7_Global_Hardness_ev 4.994

PM7_Global_Softness_ev 0.2002402883460152

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.2485

PM7_Electrophilicity_ev 2.196621545855026

OPENEYE_Name (2~{S})-2-acetamido-5-amino-pentanoic acid

SMILES C(=O)(C)NC(C(=O)O)CCCN

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

InChI 1/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(11,12)/F:3,4,5,6,1,7,2,8,9,10,12,11/rA:26cCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s6;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;/rC:;.5,2.5981,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;-2.5981,3.2321,0;0,1.7321,0;-3.4641,3.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;-2.3481,3.6651,0;-2.8481,2.799,0;.433,1.4821,0;-3.4641,4.2321,0;-3.8971,3.4821,0;-1,.866,0;.25,3.8971,0;

Duplicates ChEBI16543_p0;ChEBI181895_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16543_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16543_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16543_p0.sdf

Formula	C₇H₁₄N₂O₃
MW	174.2
InChIKey	JRLGPAXAGHMNOL-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	4
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	-1.24
logP	0.4058
PSA	92.42
MR	43.2439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.20051
PM7_Total_Energy_ev	-2308.06688
PM7_Electronic_Energy_ev	-12414.95719
PM7_Dipole_Debye	2.96737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.678
PM7_LUMO_Energy_ev	0.31
PM7_COSMO_Area_square_ang	214.93
PM7_COSMO_Volue_cubic_ang	219.34
PM7_Electron_Affinity_ev	-0.31
PM7_Ionization_Energy_ev	9.678
PM7_Energy_Gap_ev	9.988
PM7_Global_Hardness_ev	4.994
PM7_Global_Softness_ev	0.2002402883460152
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.2485
PM7_Electrophilicity_ev	2.196621545855026
OPENEYE_Name	(2~{S})-2-acetamido-5-amino-pentanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CCCN
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CCCN
InChI	1/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(11,12)/F:3,4,5,6,1,7,2,8,9,10,12,11/rA:26cCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s6;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;/rC:;.5,2.5981,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;-2.5981,3.2321,0;0,1.7321,0;-3.4641,3.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;-2.3481,3.6651,0;-2.8481,2.799,0;.433,1.4821,0;-3.4641,4.2321,0;-3.8971,3.4821,0;-1,.866,0;.25,3.8971,0;
Duplicates	ChEBI16543_p0;ChEBI181895_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16543_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16543_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16543_p0.sdf