CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29640_s0_t1 (8747)

Formula C₁₀H₁₅NO₄

MW 213.23

InChIKey LLSXCFNDDJESCV-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

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 0.76

logP 1.051

PSA 75.63

MR 53.4545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.38582

PM7_Total_Energy_ev -2798.82853

PM7_Electronic_Energy_ev -15994.43476

PM7_Dipole_Debye 2.20487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 249.79

PM7_COSMO_Volue_cubic_ang 253.93

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 9.953

PM7_Global_Hardness_ev 4.9765

PM7_Global_Softness_ev 0.20094443886265448

PM7_Chemical_Potential_ev -4.9355

PM7_Electronigativity_ev 4.9355

PM7_Back_Donation_Energy_ev -1.244125

PM7_Electrophilicity_ev 2.447418893800864

OPENEYE_Name (~{Z})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hex-2-enamide

SMILES C1(=O)C(CCO1)NC(=O)C=C(CCC)O

Canonical_SMILES CCC/C(=C/C(=O)N[C@H]1CCOC1=O)/O

InChI 1/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h6,8,12H,2-5H2,1H3,(H,11,13)/f/h11H

InChI_3D 1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h6,8,12H,2-5H2,1H3,(H,11,13)/b7-6-/t8-/m0/s1

AuxInfo 1/1/N:7,10,9,4,5,8,2,6,3,1,11,13,14,12,15/F:m/rA:30cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;w2s3;s2;s7s9;s3s6;d1;s2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s10;s11;s13;/rC:-1.308,.9518,0;-.6128,-3.7298,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;1.8158,-1.9686,0;-1.526,-3.3223,0;.1968,-3.1427,0;1.0063,-2.5556,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-.5091,-4.7244,0;-2.5428,-1.9201,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;1.5223,-1.5638,0;2.1094,-2.3733,0;2.2206,-1.675,0;-1.9307,-3.6158,0;.4903,-3.5475,0;-.0968,-2.738,0;.7127,-2.1509,0;1.2998,-2.9604,0;-.3635,-1.9443,0;-.9139,-5.018,0;

Duplicates ChEBI29640_s0_t1;ChEBI63789_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29640_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29640_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29640_s0_t1.sdf

Formula	C₁₀H₁₅NO₄
MW	213.23
InChIKey	LLSXCFNDDJESCV-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
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	0.76
logP	1.051
PSA	75.63
MR	53.4545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.38582
PM7_Total_Energy_ev	-2798.82853
PM7_Electronic_Energy_ev	-15994.43476
PM7_Dipole_Debye	2.20487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	249.79
PM7_COSMO_Volue_cubic_ang	253.93
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	9.953
PM7_Global_Hardness_ev	4.9765
PM7_Global_Softness_ev	0.20094443886265448
PM7_Chemical_Potential_ev	-4.9355
PM7_Electronigativity_ev	4.9355
PM7_Back_Donation_Energy_ev	-1.244125
PM7_Electrophilicity_ev	2.447418893800864
OPENEYE_Name	(~{Z})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hex-2-enamide
SMILES	C1(=O)C(CCO1)NC(=O)C=C(CCC)O
Canonical_SMILES	CCC/C(=C/C(=O)N[C@H]1CCOC1=O)/O
InChI	1/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h6,8,12H,2-5H2,1H3,(H,11,13)/f/h11H
InChI_3D	1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h6,8,12H,2-5H2,1H3,(H,11,13)/b7-6-/t8-/m0/s1
AuxInfo	1/1/N:7,10,9,4,5,8,2,6,3,1,11,13,14,12,15/F:m/rA:30cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;w2s3;s2;s7s9;s3s6;d1;s2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s10;s11;s13;/rC:-1.308,.9518,0;-.6128,-3.7298,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;1.8158,-1.9686,0;-1.526,-3.3223,0;.1968,-3.1427,0;1.0063,-2.5556,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-.5091,-4.7244,0;-2.5428,-1.9201,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;1.5223,-1.5638,0;2.1094,-2.3733,0;2.2206,-1.675,0;-1.9307,-3.6158,0;.4903,-3.5475,0;-.0968,-2.738,0;.7127,-2.1509,0;1.2998,-2.9604,0;-.3635,-1.9443,0;-.9139,-5.018,0;
Duplicates	ChEBI29640_s0_t1;ChEBI63789_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29640_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29640_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29640_s0_t1.sdf