CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184067_p0 (98805)

Formula C₁₃H₂₆N₂O₃

MW 258.36

InChIKey AJMOLNFDYWTVQW-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.1549

PSA 81.42

MR 71.5991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.4439

PM7_Total_Energy_ev -3207.54018

PM7_Electronic_Energy_ev -23120.45243

PM7_Dipole_Debye 2.19151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev 0.841

PM7_COSMO_Area_square_ang 319.23

PM7_COSMO_Volue_cubic_ang 355.85

PM7_Electron_Affinity_ev -0.841

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 10.487

PM7_Global_Hardness_ev 5.2435

PM7_Global_Softness_ev 0.19071231047964146

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -1.310875

PM7_Electrophilicity_ev 1.8481935968341756

OPENEYE_Name methyl (2~{S})-2-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoate

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

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

InChI 1/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)/t10-,11-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,12,13,10,11,1,2,14,15,16,17,18/E:(1,2)(3,4)/F:m/E:m/rA:44cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9;s3s4s8;s5s6s9;s10;s1s11;d1;d2;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;/rC:;-1.5,-.134,0;-2.366,-2.0981,0;-2,-3.4641,0;-.5,2.866,0;-1.5,3.866,0;-3.2321,-.134,0;-1,-1.7321,0;-1.5,1.866,0;-.5,-.866,0;-1.5,.866,0;-1.5,-2.5981,0;-1.5,2.866,0;.366,-1.366,0;-.5,.866,0;1,0,0;-.634,-.634,0;-2.366,-.634,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.5,2.366,0;-.5,3.366,0;0,2.866,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-3.4821,-.567,0;-2.9821,.299,0;-3.6651,.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2,1.866,0;-1,1.866,0;-.933,-.616,0;-2,.866,0;-1.067,-2.8481,0;-2,2.866,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;

Duplicates ChEBI184067_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184067_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184067_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184067_p0.sdf

Formula	C₁₃H₂₆N₂O₃
MW	258.36
InChIKey	AJMOLNFDYWTVQW-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.1549
PSA	81.42
MR	71.5991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.4439
PM7_Total_Energy_ev	-3207.54018
PM7_Electronic_Energy_ev	-23120.45243
PM7_Dipole_Debye	2.19151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	0.841
PM7_COSMO_Area_square_ang	319.23
PM7_COSMO_Volue_cubic_ang	355.85
PM7_Electron_Affinity_ev	-0.841
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	10.487
PM7_Global_Hardness_ev	5.2435
PM7_Global_Softness_ev	0.19071231047964146
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-1.310875
PM7_Electrophilicity_ev	1.8481935968341756
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoate
SMILES	C(=O)(C(CC(C)C)N)NC(C(=O)OC)CC(C)C
Canonical_SMILES	COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)CC(C)C
InChI	1/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)/t10-,11-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,12,13,10,11,1,2,14,15,16,17,18/E:(1,2)(3,4)/F:m/E:m/rA:44cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9;s3s4s8;s5s6s9;s10;s1s11;d1;d2;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;/rC:;-1.5,-.134,0;-2.366,-2.0981,0;-2,-3.4641,0;-.5,2.866,0;-1.5,3.866,0;-3.2321,-.134,0;-1,-1.7321,0;-1.5,1.866,0;-.5,-.866,0;-1.5,.866,0;-1.5,-2.5981,0;-1.5,2.866,0;.366,-1.366,0;-.5,.866,0;1,0,0;-.634,-.634,0;-2.366,-.634,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.5,2.366,0;-.5,3.366,0;0,2.866,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-3.4821,-.567,0;-2.9821,.299,0;-3.6651,.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2,1.866,0;-1,1.866,0;-.933,-.616,0;-2,.866,0;-1.067,-2.8481,0;-2,2.866,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;
Duplicates	ChEBI184067_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184067_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184067_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184067_p0.sdf