CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189202 (103453)

Formula C₈H₁₃NO₃

MW 171.2

InChIKey UBRLOVCOJLAYPQ-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 1.0715

PSA 69.39

MR 44.2884

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.55967

PM7_Total_Energy_ev -2230.99262

PM7_Electronic_Energy_ev -11567.52474

PM7_Dipole_Debye 4.40587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.103

PM7_LUMO_Energy_ev 0.204

PM7_COSMO_Area_square_ang 217.63

PM7_COSMO_Volue_cubic_ang 219.45

PM7_Electron_Affinity_ev -0.204

PM7_Ionization_Energy_ev 10.103

PM7_Energy_Gap_ev 10.307

PM7_Global_Hardness_ev 5.1535

PM7_Global_Softness_ev 0.19404288347724846

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.288375

PM7_Electrophilicity_ev 2.3767876443193945

OPENEYE_Name [(~{E})-5-amino-3-methyl-5-oxo-pent-3-enyl] acetate

SMILES C(=C(C)CCOC(=O)C)C(=O)N

Canonical_SMILES CC(=O)OCC/C(=C/C(=O)N)/C

InChI 1/C8H13NO3/c1-6(5-8(9)11)3-4-12-7(2)10/h5H,3-4H2,1-2H3,(H2,9,11)/f/h9H2

InChI_3D 1S/C8H13NO3/c1-6(5-8(9)11)3-4-12-7(2)10/h5H,3-4H2,1-2H3,(H2,9,11)/b6-5+

AuxInfo 1/1/N:5,6,7,8,1,2,4,3,9,11,10,12/F:m/rA:25nCCCCCCCCNOOOHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s2;s7;s3;d3;d4;s4s8;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.5,-.866,0;-.5,.866,0;-4,-1.732,0;0,-1.7321,0;-5,-1.732,0;-1.5,-.866,0;-2.5,-.866,0;0,1.7321,0;-1.5,.866,0;-3.5,-2.5981,0;-3.5,-.866,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-5,-1.232,0;-5,-2.232,0;-5.5,-1.732,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-1.366,0;-2.5,-.366,0;-.25,2.1651,0;.5,1.7321,0;

Duplicates ChEBI189202

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189202.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189202.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189202.sdf

Formula	C₈H₁₃NO₃
MW	171.2
InChIKey	UBRLOVCOJLAYPQ-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	1.0715
PSA	69.39
MR	44.2884
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.55967
PM7_Total_Energy_ev	-2230.99262
PM7_Electronic_Energy_ev	-11567.52474
PM7_Dipole_Debye	4.40587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.103
PM7_LUMO_Energy_ev	0.204
PM7_COSMO_Area_square_ang	217.63
PM7_COSMO_Volue_cubic_ang	219.45
PM7_Electron_Affinity_ev	-0.204
PM7_Ionization_Energy_ev	10.103
PM7_Energy_Gap_ev	10.307
PM7_Global_Hardness_ev	5.1535
PM7_Global_Softness_ev	0.19404288347724846
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.288375
PM7_Electrophilicity_ev	2.3767876443193945
OPENEYE_Name	[(~{E})-5-amino-3-methyl-5-oxo-pent-3-enyl] acetate
SMILES	C(=C(C)CCOC(=O)C)C(=O)N
Canonical_SMILES	CC(=O)OCC/C(=C/C(=O)N)/C
InChI	1/C8H13NO3/c1-6(5-8(9)11)3-4-12-7(2)10/h5H,3-4H2,1-2H3,(H2,9,11)/f/h9H2
InChI_3D	1S/C8H13NO3/c1-6(5-8(9)11)3-4-12-7(2)10/h5H,3-4H2,1-2H3,(H2,9,11)/b6-5+
AuxInfo	1/1/N:5,6,7,8,1,2,4,3,9,11,10,12/F:m/rA:25nCCCCCCCCNOOOHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s2;s7;s3;d3;d4;s4s8;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.5,-.866,0;-.5,.866,0;-4,-1.732,0;0,-1.7321,0;-5,-1.732,0;-1.5,-.866,0;-2.5,-.866,0;0,1.7321,0;-1.5,.866,0;-3.5,-2.5981,0;-3.5,-.866,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-5,-1.232,0;-5,-2.232,0;-5.5,-1.732,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-1.366,0;-2.5,-.366,0;-.25,2.1651,0;.5,1.7321,0;
Duplicates	ChEBI189202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189202.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189202.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189202.sdf