CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2165_t1 (480)

Formula C₈H₁₂NO₄

MW 186.19

InChIKey XWANPLCHGQBDEV-URKPDXMENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 0.8201

PSA 86.63

MR 46.4413

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.88005

PM7_Total_Energy_ev -2514.8342

PM7_Electronic_Energy_ev -12659.16243

PM7_Dipole_Debye 15.80143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.012

PM7_LUMO_Energy_ev 3.276

PM7_COSMO_Area_square_ang 226.33

PM7_COSMO_Volue_cubic_ang 225.41

PM7_Electron_Affinity_ev -3.276

PM7_Ionization_Energy_ev 5.012

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -0.868

PM7_Electronigativity_ev 0.868

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 0.09090540540540541

OPENEYE_Name (~{Z})-6-acetamido-3-hydroxy-hex-2-enoate

SMILES C(=CC(=O)[O-])(CCCNC(=O)C)O

Canonical_SMILES CC(=O)NCCC/C(=C/C(=O)O)/O

InChI 1/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h5,11H,2-4H2,1H3,(H,9,10)(H,12,13)/p-1/fC8H12NO4/h9H/q-1

InChI_3D 1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h5,11H,2-4H2,1H3,(H,9,10)(H,12,13)/b7-5-

AuxInfo 1/1/N:4,7,6,8,5,2,1,3,9,11,10,12,13/E:(12,13)/F:m/E:m/rA:25nCCCCCCCCNOOOO-HHHHHHHHHHHH/rB:;;s2;w1s3;s1;s6;s7;s2s8;s1;d2;d3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-3,-3.4641,0;1.5,-.866,0;-3.5,-4.3301,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-3.5,-2.5981,0;1,-1.7321,0;2.5,-.866,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.8971,0;-.25,1.299,0;

Duplicates ChEBI2165_t1;ChEBI17982_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2165_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2165_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2165_t1.sdf

Formula	C₈H₁₂NO₄
MW	186.19
InChIKey	XWANPLCHGQBDEV-URKPDXMENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	0.8201
PSA	86.63
MR	46.4413
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.88005
PM7_Total_Energy_ev	-2514.8342
PM7_Electronic_Energy_ev	-12659.16243
PM7_Dipole_Debye	15.80143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.012
PM7_LUMO_Energy_ev	3.276
PM7_COSMO_Area_square_ang	226.33
PM7_COSMO_Volue_cubic_ang	225.41
PM7_Electron_Affinity_ev	-3.276
PM7_Ionization_Energy_ev	5.012
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-0.868
PM7_Electronigativity_ev	0.868
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	0.09090540540540541
OPENEYE_Name	(~{Z})-6-acetamido-3-hydroxy-hex-2-enoate
SMILES	C(=CC(=O)[O-])(CCCNC(=O)C)O
Canonical_SMILES	CC(=O)NCCC/C(=C/C(=O)O)/O
InChI	1/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h5,11H,2-4H2,1H3,(H,9,10)(H,12,13)/p-1/fC8H12NO4/h9H/q-1
InChI_3D	1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h5,11H,2-4H2,1H3,(H,9,10)(H,12,13)/b7-5-
AuxInfo	1/1/N:4,7,6,8,5,2,1,3,9,11,10,12,13/E:(12,13)/F:m/E:m/rA:25nCCCCCCCCNOOOO-HHHHHHHHHHHH/rB:;;s2;w1s3;s1;s6;s7;s2s8;s1;d2;d3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-3,-3.4641,0;1.5,-.866,0;-3.5,-4.3301,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-3.5,-2.5981,0;1,-1.7321,0;2.5,-.866,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.8971,0;-.25,1.299,0;
Duplicates	ChEBI2165_t1;ChEBI17982_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2165_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2165_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2165_t1.sdf