CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181543_s0 (97064)

Formula C₁₁H₂₁NO₄

MW 231.29

InChIKey SWEPQJJUAVEABL-NLVQTBMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.0097

PSA 86.63

MR 60.9263

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.44207

PM7_Total_Energy_ev -3003.66477

PM7_Electronic_Energy_ev -19755.08836

PM7_Dipole_Debye 4.12404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev 0.401

PM7_COSMO_Area_square_ang 271.59

PM7_COSMO_Volue_cubic_ang 308.01

PM7_Electron_Affinity_ev -0.401

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 10.661

PM7_Global_Hardness_ev 5.3305

PM7_Global_Softness_ev 0.18759966232060782

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -1.332625

PM7_Electrophilicity_ev 2.279333106650408

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-hydroxy-3-methyl-butanoyl]amino]-4-methyl-pentanoic acid

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

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

InChI 1/C11H21NO4/c1-6(2)5-8(11(15)16)12-10(14)9(13)7(3)4/h6-9,13H,5H2,1-4H3,(H,12,14)(H,15,16)/f/h12,15H

InChI_3D 1S/C11H21NO4/c1-6(2)5-8(11(15)16)12-10(14)9(13)7(3)4/h6-9,13H,5H2,1-4H3,(H,12,14)(H,15,16)/t8-,9-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,10,11,9,8,1,2,12,16,13,14,15/E:(1,2)(3,4)(15,16)/F:3,4,5,6,7,10,11,9,8,1,2,12,16,13,15,14/E:(1,2)(3,4)/rA:37cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s7;s3s4s7;s5s6s8;s1s9;d1;d2;s2;s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s15;s16;/rC:;-.866,2.2321,0;2.2321,1.5981,0;2.5981,.232,0;-.134,-2.2321,0;-1.5,-2.5981,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;1.7321,.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-1.366,-.366,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;1.116,1.6651,0;.616,.799,0;-.067,-1.116,0;.25,2.1651,0;1.4821,.299,0;-1.433,-1.4821,0;-1,.866,0;-1.299,3.4821,0;-1.799,-.616,0;

Duplicates ChEBI181543_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181543_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181543_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181543_s0.sdf

Formula	C₁₁H₂₁NO₄
MW	231.29
InChIKey	SWEPQJJUAVEABL-NLVQTBMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.0097
PSA	86.63
MR	60.9263
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.44207
PM7_Total_Energy_ev	-3003.66477
PM7_Electronic_Energy_ev	-19755.08836
PM7_Dipole_Debye	4.12404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	0.401
PM7_COSMO_Area_square_ang	271.59
PM7_COSMO_Volue_cubic_ang	308.01
PM7_Electron_Affinity_ev	-0.401
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	10.661
PM7_Global_Hardness_ev	5.3305
PM7_Global_Softness_ev	0.18759966232060782
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-1.332625
PM7_Electrophilicity_ev	2.279333106650408
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-hydroxy-3-methyl-butanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(C(C(C)C)O)NC(C(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)O)C
InChI	1/C11H21NO4/c1-6(2)5-8(11(15)16)12-10(14)9(13)7(3)4/h6-9,13H,5H2,1-4H3,(H,12,14)(H,15,16)/f/h12,15H
InChI_3D	1S/C11H21NO4/c1-6(2)5-8(11(15)16)12-10(14)9(13)7(3)4/h6-9,13H,5H2,1-4H3,(H,12,14)(H,15,16)/t8-,9-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,10,11,9,8,1,2,12,16,13,14,15/E:(1,2)(3,4)(15,16)/F:3,4,5,6,7,10,11,9,8,1,2,12,16,13,15,14/E:(1,2)(3,4)/rA:37cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s7;s3s4s7;s5s6s8;s1s9;d1;d2;s2;s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s15;s16;/rC:;-.866,2.2321,0;2.2321,1.5981,0;2.5981,.232,0;-.134,-2.2321,0;-1.5,-2.5981,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;1.7321,.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-1.366,-.366,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;1.116,1.6651,0;.616,.799,0;-.067,-1.116,0;.25,2.1651,0;1.4821,.299,0;-1.433,-1.4821,0;-1,.866,0;-1.299,3.4821,0;-1.799,-.616,0;
Duplicates	ChEBI181543_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181543_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181543_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181543_s0.sdf