CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182807_s0 (97766)

Formula C₁₁H₂₁NO₄

MW 231.29

InChIKey DYTVYDVNJBXBMW-XWKXFZRBNA-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 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 0.708

PSA 75.63

MR 60.4395

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.5089

PM7_Total_Energy_ev -3003.27613

PM7_Electronic_Energy_ev -19825.19982

PM7_Dipole_Debye 3.81422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.102

PM7_LUMO_Energy_ev 0.447

PM7_COSMO_Area_square_ang 269.61

PM7_COSMO_Volue_cubic_ang 302.05

PM7_Electron_Affinity_ev -0.447

PM7_Ionization_Energy_ev 10.102

PM7_Energy_Gap_ev 10.549

PM7_Global_Hardness_ev 5.2745

PM7_Global_Softness_ev 0.18959143046734286

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -1.318625

PM7_Electrophilicity_ev 2.209191037065125

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

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

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

InChI 1/C11H21NO4/c1-6(2)8(11(15)16-5)12-10(14)9(13)7(3)4/h6-9,13H,1-5H3,(H,12,14)/f/h12H

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

AuxInfo 1/1/N:5,6,3,4,7,11,10,9,8,1,2,12,15,13,14,16/E:(1,2)(3,4)/F:m/E:m/rA:37cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3s4s8;s5s6s9;s1s9;d1;d2;s8;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s15;/rC:;-.866,2.2321,0;-.134,-2.2321,0;-1.5,-2.5981,0;1.366,2.0981,0;1.7321,.7321,0;0,3.7321,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;.866,1.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-1.366,-.366,0;-.866,3.2321,0;-.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;.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;-.25,4.1651,0;.25,3.299,0;.433,3.9821,0;-.067,-1.116,0;.25,2.1651,0;-1.433,-1.4821,0;.616,.799,0;-1,.866,0;-1.799,-.616,0;

Duplicates ChEBI182807_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182807_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182807_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182807_s0.sdf

Formula	C₁₁H₂₁NO₄
MW	231.29
InChIKey	DYTVYDVNJBXBMW-XWKXFZRBNA-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	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	0.708
PSA	75.63
MR	60.4395
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.5089
PM7_Total_Energy_ev	-3003.27613
PM7_Electronic_Energy_ev	-19825.19982
PM7_Dipole_Debye	3.81422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.102
PM7_LUMO_Energy_ev	0.447
PM7_COSMO_Area_square_ang	269.61
PM7_COSMO_Volue_cubic_ang	302.05
PM7_Electron_Affinity_ev	-0.447
PM7_Ionization_Energy_ev	10.102
PM7_Energy_Gap_ev	10.549
PM7_Global_Hardness_ev	5.2745
PM7_Global_Softness_ev	0.18959143046734286
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-1.318625
PM7_Electrophilicity_ev	2.209191037065125
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S})-2-hydroxy-3-methyl-butanoyl]amino]-3-methyl-butanoate
SMILES	C(=O)(C(C(C)C)O)NC(C(=O)OC)C(C)C
Canonical_SMILES	COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)O
InChI	1/C11H21NO4/c1-6(2)8(11(15)16-5)12-10(14)9(13)7(3)4/h6-9,13H,1-5H3,(H,12,14)/f/h12H
InChI_3D	1S/C11H21NO4/c1-6(2)8(11(15)16-5)12-10(14)9(13)7(3)4/h6-9,13H,1-5H3,(H,12,14)/t8-,9-/m0/s1
AuxInfo	1/1/N:5,6,3,4,7,11,10,9,8,1,2,12,15,13,14,16/E:(1,2)(3,4)/F:m/E:m/rA:37cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3s4s8;s5s6s9;s1s9;d1;d2;s8;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s15;/rC:;-.866,2.2321,0;-.134,-2.2321,0;-1.5,-2.5981,0;1.366,2.0981,0;1.7321,.7321,0;0,3.7321,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;.866,1.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-1.366,-.366,0;-.866,3.2321,0;-.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;.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;-.25,4.1651,0;.25,3.299,0;.433,3.9821,0;-.067,-1.116,0;.25,2.1651,0;-1.433,-1.4821,0;.616,.799,0;-1,.866,0;-1.799,-.616,0;
Duplicates	ChEBI182807_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182807_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182807_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182807_s0.sdf