CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181355_s0 (96934)

Formula C₁₂H₁₇NO₄

MW 239.27

InChIKey WCMUUYZSUQJWRX-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.8725

PSA 68.54

MR 63.4727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.06407

PM7_Total_Energy_ev -3070.88999

PM7_Electronic_Energy_ev -19698.36976

PM7_Dipole_Debye 1.46321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 274.6

PM7_COSMO_Volue_cubic_ang 298.55

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 9.04

PM7_Global_Hardness_ev 4.52

PM7_Global_Softness_ev 0.22123893805309736

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -1.13

PM7_Electrophilicity_ev 3.0710576327433627

OPENEYE_Name ~{N}-[(1~{S})-1-(4-methoxy-6-oxo-pyran-2-yl)-2-methyl-propyl]acetamide

SMILES c1c(cc(oc1=O)C(C(C)C)NC(=O)C)OC

Canonical_SMILES COc1cc(oc(=O)c1)[C@H](C(C)C)NC(=O)C

InChI 1/C12H17NO4/c1-7(2)12(13-8(3)14)10-5-9(16-4)6-11(15)17-10/h5-7,12H,1-4H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H17NO4/c1-7(2)12(13-8(3)14)10-5-9(16-4)6-11(15)17-10/h5-7,12H,1-4H3,(H,13,14)/t12-/m0/s1

AuxInfo 1/1/N:8,9,7,10,2,1,12,6,3,4,5,11,13,15,14,17,16/E:(1,2)/F:m/E:m/rA:34cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;s6;;;;s4;s8s9s11;s6s11;d5;d6;s4s5;s3s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;3.2324,1.1297,0;3.7299,.2622,0;2.1051,3.3651,0;.7401,3.7351,0;.866,-1.5,0;1.735,2.0001,0;1.2376,2.8676,0;2.2324,1.1326,0;-1.735,2.0001,0;3.735,1.9942,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;3.2961,.0135,0;3.9786,-.1715,0;4.1636,.5109,0;2.3538,2.9313,0;1.8563,3.7988,0;2.5388,3.6138,0;.3064,3.4864,0;1.1739,3.9839,0;.4914,4.1689,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.1687,2.2489,0;.8038,2.6189,0;1.9812,.7004,0;

Duplicates ChEBI181355_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181355_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181355_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181355_s0.sdf

Formula	C₁₂H₁₇NO₄
MW	239.27
InChIKey	WCMUUYZSUQJWRX-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.8725
PSA	68.54
MR	63.4727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.06407
PM7_Total_Energy_ev	-3070.88999
PM7_Electronic_Energy_ev	-19698.36976
PM7_Dipole_Debye	1.46321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	274.6
PM7_COSMO_Volue_cubic_ang	298.55
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	9.04
PM7_Global_Hardness_ev	4.52
PM7_Global_Softness_ev	0.22123893805309736
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-1.13
PM7_Electrophilicity_ev	3.0710576327433627
OPENEYE_Name	~{N}-[(1~{S})-1-(4-methoxy-6-oxo-pyran-2-yl)-2-methyl-propyl]acetamide
SMILES	c1c(cc(oc1=O)C(C(C)C)NC(=O)C)OC
Canonical_SMILES	COc1cc(oc(=O)c1)[C@H](C(C)C)NC(=O)C
InChI	1/C12H17NO4/c1-7(2)12(13-8(3)14)10-5-9(16-4)6-11(15)17-10/h5-7,12H,1-4H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H17NO4/c1-7(2)12(13-8(3)14)10-5-9(16-4)6-11(15)17-10/h5-7,12H,1-4H3,(H,13,14)/t12-/m0/s1
AuxInfo	1/1/N:8,9,7,10,2,1,12,6,3,4,5,11,13,15,14,17,16/E:(1,2)/F:m/E:m/rA:34cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;s6;;;;s4;s8s9s11;s6s11;d5;d6;s4s5;s3s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;3.2324,1.1297,0;3.7299,.2622,0;2.1051,3.3651,0;.7401,3.7351,0;.866,-1.5,0;1.735,2.0001,0;1.2376,2.8676,0;2.2324,1.1326,0;-1.735,2.0001,0;3.735,1.9942,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;3.2961,.0135,0;3.9786,-.1715,0;4.1636,.5109,0;2.3538,2.9313,0;1.8563,3.7988,0;2.5388,3.6138,0;.3064,3.4864,0;1.1739,3.9839,0;.4914,4.1689,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.1687,2.2489,0;.8038,2.6189,0;1.9812,.7004,0;
Duplicates	ChEBI181355_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181355_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181355_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181355_s0.sdf