CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195377_p0 (108485)

Formula C₁₂H₂₁N₃O₆

MW 303.31

InChIKey HJXBLWNEFLKSSL-WNKQXYIWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.97

logP 0.0022

PSA 158.82

MR 72.0524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.84722

PM7_Total_Energy_ev -4089.82624

PM7_Electronic_Energy_ev -27758.15675

PM7_Dipole_Debye 4.64264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.977

PM7_LUMO_Energy_ev 0.292

PM7_COSMO_Area_square_ang 329.85

PM7_COSMO_Volue_cubic_ang 371.25

PM7_Electron_Affinity_ev -0.292

PM7_Ionization_Energy_ev 9.977

PM7_Energy_Gap_ev 10.269

PM7_Global_Hardness_ev 5.1345

PM7_Global_Softness_ev 0.19476093095724997

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -1.283625

PM7_Electrophilicity_ev 2.2835530480085695

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{S})-1-(carboxymethylcarbamoyl)-2-methyl-propyl]amino]-5-oxo-pentanoic acid

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

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

InChI 1/C12H21N3O6/c1-6(2)10(11(19)14-5-9(17)18)15-8(16)4-3-7(13)12(20)21/h6-7,10H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/f/h14-15,17,20H

InChI_3D 1S/C12H21N3O6/c1-6(2)10(11(19)14-5-9(17)18)15-8(16)4-3-7(13)12(20)21/h6-7,10H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,10-/m0/s1

AuxInfo 1/1/N:5,6,9,7,8,12,11,1,3,10,2,4,13,14,15,16,18,20,17,19,21/E:(1,2)(17,18)(20,21)/F:5,6,9,7,8,12,11,1,3,10,2,4,13,14,15,16,20,18,17,21,19/E:(1,2)/rA:42cCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;s2;s4s9;s5s6s10;s11;s2s8;s1s10;d1;d2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s15;s20;s21;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;1.366,2.0981,0;1.7321,.7321,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;0,1.7321,0;-1.5,-2.5981,0;.866,1.2321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,2.1651,0;-1.933,-2.3481,0;.616,.799,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;

Duplicates ChEBI195377_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195377_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195377_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195377_p0.sdf

Formula	C₁₂H₂₁N₃O₆
MW	303.31
InChIKey	HJXBLWNEFLKSSL-WNKQXYIWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.97
logP	0.0022
PSA	158.82
MR	72.0524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.84722
PM7_Total_Energy_ev	-4089.82624
PM7_Electronic_Energy_ev	-27758.15675
PM7_Dipole_Debye	4.64264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.977
PM7_LUMO_Energy_ev	0.292
PM7_COSMO_Area_square_ang	329.85
PM7_COSMO_Volue_cubic_ang	371.25
PM7_Electron_Affinity_ev	-0.292
PM7_Ionization_Energy_ev	9.977
PM7_Energy_Gap_ev	10.269
PM7_Global_Hardness_ev	5.1345
PM7_Global_Softness_ev	0.19476093095724997
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-1.283625
PM7_Electrophilicity_ev	2.2835530480085695
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{S})-1-(carboxymethylcarbamoyl)-2-methyl-propyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)C(C)C)CC[C@@H](C(=O)O)N
InChI	1/C12H21N3O6/c1-6(2)10(11(19)14-5-9(17)18)15-8(16)4-3-7(13)12(20)21/h6-7,10H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/f/h14-15,17,20H
InChI_3D	1S/C12H21N3O6/c1-6(2)10(11(19)14-5-9(17)18)15-8(16)4-3-7(13)12(20)21/h6-7,10H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,10-/m0/s1
AuxInfo	1/1/N:5,6,9,7,8,12,11,1,3,10,2,4,13,14,15,16,18,20,17,19,21/E:(1,2)(17,18)(20,21)/F:5,6,9,7,8,12,11,1,3,10,2,4,13,14,15,16,20,18,17,21,19/E:(1,2)/rA:42cCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;s2;s4s9;s5s6s10;s11;s2s8;s1s10;d1;d2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s15;s20;s21;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;1.366,2.0981,0;1.7321,.7321,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;0,1.7321,0;-1.5,-2.5981,0;.866,1.2321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,2.1651,0;-1.933,-2.3481,0;.616,.799,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;
Duplicates	ChEBI195377_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195377_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195377_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195377_p0.sdf