CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28702 (8354)

Formula C₁₁H₂₁NO₄

MW 231.29

InChIKey MDXGYYOJGPFFJL-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.4013

PSA 75.63

MR 61.2765

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.71769

PM7_Total_Energy_ev -3003.93817

PM7_Electronic_Energy_ev -19682.19797

PM7_Dipole_Debye 3.45712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.985

PM7_LUMO_Energy_ev 0.591

PM7_COSMO_Area_square_ang 277.72

PM7_COSMO_Volue_cubic_ang 304.22

PM7_Electron_Affinity_ev -0.591

PM7_Ionization_Energy_ev 9.985

PM7_Energy_Gap_ev 10.576

PM7_Global_Hardness_ev 5.288

PM7_Global_Softness_ev 0.18910741301059

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.322

PM7_Electrophilicity_ev 2.086025813161876

OPENEYE_Name (2~{S})-2-(~{tert}-butoxycarbonylamino)-4-methyl-pentanoic acid

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

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

InChI 1/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/f/h12-13H

InChI_3D 1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,10,9,1,2,11,12,13,15,14,16/E:(1,2)(3,4,5)(13,14)/F:3,4,5,6,7,8,10,9,1,2,11,12,15,13,14,16/E:(1,2)(3,4,5)/rA:37cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s3s4s8;s5s6s7;s2s9;d1;d2;s1;s2s11;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;s12;s15;/rC:;.366,-2.366,0;-2.366,-2.0981,0;-2,-3.4641,0;2.9641,-1.866,0;1.5981,-1.5,0;2.5981,-3.2321,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;2.0981,-2.366,0;.366,-1.366,0;1,0,0;-.5,-2.866,0;-.5,.866,0;1.2321,-2.866,0;-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;3.2141,-2.299,0;2.7141,-1.433,0;3.3971,-1.616,0;2.0311,-1.25,0;1.1651,-1.75,0;1.3481,-1.067,0;2.1651,-3.4821,0;3.0311,-2.9821,0;2.8481,-3.6651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.799,-1.116,0;-.25,1.299,0;

Duplicates ChEBI28702

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28702.sdf

Formula	C₁₁H₂₁NO₄
MW	231.29
InChIKey	MDXGYYOJGPFFJL-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.4013
PSA	75.63
MR	61.2765
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.71769
PM7_Total_Energy_ev	-3003.93817
PM7_Electronic_Energy_ev	-19682.19797
PM7_Dipole_Debye	3.45712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.985
PM7_LUMO_Energy_ev	0.591
PM7_COSMO_Area_square_ang	277.72
PM7_COSMO_Volue_cubic_ang	304.22
PM7_Electron_Affinity_ev	-0.591
PM7_Ionization_Energy_ev	9.985
PM7_Energy_Gap_ev	10.576
PM7_Global_Hardness_ev	5.288
PM7_Global_Softness_ev	0.18910741301059
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.322
PM7_Electrophilicity_ev	2.086025813161876
OPENEYE_Name	(2~{S})-2-(~{tert}-butoxycarbonylamino)-4-methyl-pentanoic acid
SMILES	C(=O)(C(CC(C)C)NC(=O)OC(C)(C)C)O
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
InChI	1/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/f/h12-13H
InChI_3D	1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,10,9,1,2,11,12,13,15,14,16/E:(1,2)(3,4,5)(13,14)/F:3,4,5,6,7,8,10,9,1,2,11,12,15,13,14,16/E:(1,2)(3,4,5)/rA:37cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s3s4s8;s5s6s7;s2s9;d1;d2;s1;s2s11;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;s12;s15;/rC:;.366,-2.366,0;-2.366,-2.0981,0;-2,-3.4641,0;2.9641,-1.866,0;1.5981,-1.5,0;2.5981,-3.2321,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;2.0981,-2.366,0;.366,-1.366,0;1,0,0;-.5,-2.866,0;-.5,.866,0;1.2321,-2.866,0;-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;3.2141,-2.299,0;2.7141,-1.433,0;3.3971,-1.616,0;2.0311,-1.25,0;1.1651,-1.75,0;1.3481,-1.067,0;2.1651,-3.4821,0;3.0311,-2.9821,0;2.8481,-3.6651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.799,-1.116,0;-.25,1.299,0;
Duplicates	ChEBI28702
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28702.sdf