CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184085_p0 (98825)

Formula C₉H₁₉NO₃

MW 189.25

InChIKey FJJWGZOCZQHVEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.3906

PSA 61.55

MR 50.4924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.88939

PM7_Total_Energy_ev -2434.69175

PM7_Electronic_Energy_ev -15111.52039

PM7_Dipole_Debye 1.96754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.987

PM7_LUMO_Energy_ev 0.861

PM7_COSMO_Area_square_ang 231.08

PM7_COSMO_Volue_cubic_ang 261.88

PM7_Electron_Affinity_ev -0.861

PM7_Ionization_Energy_ev 9.987

PM7_Energy_Gap_ev 10.848

PM7_Global_Hardness_ev 5.424

PM7_Global_Softness_ev 0.18436578171091444

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -1.356

PM7_Electrophilicity_ev 1.9193371128318584

OPENEYE_Name methyl (2~{S},3~{R})-2-amino-3-~{tert}-butoxy-butanoate

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

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

InChI 1/C9H19NO3/c1-6(13-9(2,3)4)7(10)8(11)12-5/h6-7H,10H2,1-5H3

InChI_3D 1S/C9H19NO3/c1-6(13-9(2,3)4)7(10)8(11)12-5/h6-7H,10H2,1-5H3/t6-,7+/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,8,7,1,9,10,11,12,13/E:(2,3,4)/rA:32cCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s4s5;s7;d1;s1s6;s8s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s10;/rC:;-1.5,-2.5981,0;-3.5981,-.2321,0;-2.2321,.134,0;-3.2321,-1.5981,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-2.7321,-.7321,0;.366,-1.366,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.8481,-.6651,0;-3.3481,.201,0;-4.0311,.0179,0;-2.6651,.384,0;-1.799,-.116,0;-1.9821,.567,0;-2.799,-1.8481,0;-3.6651,-1.3481,0;-3.4821,-2.0311,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;.366,-1.866,0;

Duplicates ChEBI184085_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184085_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184085_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184085_p0.sdf

Formula	C₉H₁₉NO₃
MW	189.25
InChIKey	FJJWGZOCZQHVEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.3906
PSA	61.55
MR	50.4924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.88939
PM7_Total_Energy_ev	-2434.69175
PM7_Electronic_Energy_ev	-15111.52039
PM7_Dipole_Debye	1.96754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.987
PM7_LUMO_Energy_ev	0.861
PM7_COSMO_Area_square_ang	231.08
PM7_COSMO_Volue_cubic_ang	261.88
PM7_Electron_Affinity_ev	-0.861
PM7_Ionization_Energy_ev	9.987
PM7_Energy_Gap_ev	10.848
PM7_Global_Hardness_ev	5.424
PM7_Global_Softness_ev	0.18436578171091444
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-1.356
PM7_Electrophilicity_ev	1.9193371128318584
OPENEYE_Name	methyl (2~{S},3~{R})-2-amino-3-~{tert}-butoxy-butanoate
SMILES	C(=O)(C(C(C)OC(C)(C)C)N)OC
Canonical_SMILES	COC(=O)[C@H]([C@H](OC(C)(C)C)C)N
InChI	1/C9H19NO3/c1-6(13-9(2,3)4)7(10)8(11)12-5/h6-7H,10H2,1-5H3
InChI_3D	1S/C9H19NO3/c1-6(13-9(2,3)4)7(10)8(11)12-5/h6-7H,10H2,1-5H3/t6-,7+/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,8,7,1,9,10,11,12,13/E:(2,3,4)/rA:32cCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s4s5;s7;d1;s1s6;s8s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s10;/rC:;-1.5,-2.5981,0;-3.5981,-.2321,0;-2.2321,.134,0;-3.2321,-1.5981,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-2.7321,-.7321,0;.366,-1.366,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.8481,-.6651,0;-3.3481,.201,0;-4.0311,.0179,0;-2.6651,.384,0;-1.799,-.116,0;-1.9821,.567,0;-2.799,-1.8481,0;-3.6651,-1.3481,0;-3.4821,-2.0311,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;.366,-1.866,0;
Duplicates	ChEBI184085_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184085_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184085_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184085_p0.sdf