CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181031_s0 (96747)

Formula C₁₃H₁₉NO₄

MW 253.3

InChIKey LFXMHSJWYXKODM-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

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 1.43

logP 2.2626

PSA 68.54

MR 68.2797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.99981

PM7_Total_Energy_ev -3220.7886

PM7_Electronic_Energy_ev -21593.71445

PM7_Dipole_Debye 1.2677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.776

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 292.59

PM7_COSMO_Volue_cubic_ang 320.07

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.776

PM7_Energy_Gap_ev 9.033

PM7_Global_Hardness_ev 4.5165

PM7_Global_Softness_ev 0.2214103841470165

PM7_Chemical_Potential_ev -5.2595

PM7_Electronigativity_ev 5.2595

PM7_Back_Donation_Energy_ev -1.129125

PM7_Electrophilicity_ev 3.0623646905789883

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

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

Canonical_SMILES CC[C@H]([C@@H](c1cc(OC)cc(=O)o1)NC(=O)C)C

InChI 1/C13H19NO4/c1-5-8(2)13(14-9(3)15)11-6-10(17-4)7-12(16)18-11/h6-8,13H,5H2,1-4H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H19NO4/c1-5-8(2)13(14-9(3)15)11-6-10(17-4)7-12(16)18-11/h6-8,13H,5H2,1-4H3,(H,14,15)/t8-,13+/m1/s1

AuxInfo 1/1/N:8,9,7,10,11,2,1,13,6,3,4,5,12,14,16,15,18,17/F:m/rA:37cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;s6;;;;s8;s4;s9s11s12;s6s12;d5;d6;s4s5;s3s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;3.2324,1.1297,0;3.7299,.2622,0;2.9725,3.8625,0;.7401,3.7351,0;.866,-1.5,0;2.1051,3.3651,0;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;3.2213,3.4288,0;2.7238,4.2963,0;3.4063,4.1112,0;.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;1.8563,3.7988,0;2.3538,2.9313,0;2.1687,2.2489,0;.8038,2.6189,0;1.9812,.7004,0;

Duplicates ChEBI181031_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181031_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181031_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181031_s0.sdf

Formula	C₁₃H₁₉NO₄
MW	253.3
InChIKey	LFXMHSJWYXKODM-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
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	1.43
logP	2.2626
PSA	68.54
MR	68.2797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.99981
PM7_Total_Energy_ev	-3220.7886
PM7_Electronic_Energy_ev	-21593.71445
PM7_Dipole_Debye	1.2677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.776
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	292.59
PM7_COSMO_Volue_cubic_ang	320.07
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.776
PM7_Energy_Gap_ev	9.033
PM7_Global_Hardness_ev	4.5165
PM7_Global_Softness_ev	0.2214103841470165
PM7_Chemical_Potential_ev	-5.2595
PM7_Electronigativity_ev	5.2595
PM7_Back_Donation_Energy_ev	-1.129125
PM7_Electrophilicity_ev	3.0623646905789883
OPENEYE_Name	~{N}-[(1~{S},2~{R})-1-(4-methoxy-6-oxo-pyran-2-yl)-2-methyl-butyl]acetamide
SMILES	c1c(cc(oc1=O)C(C(C)CC)NC(=O)C)OC
Canonical_SMILES	CC[C@H]([C@@H](c1cc(OC)cc(=O)o1)NC(=O)C)C
InChI	1/C13H19NO4/c1-5-8(2)13(14-9(3)15)11-6-10(17-4)7-12(16)18-11/h6-8,13H,5H2,1-4H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H19NO4/c1-5-8(2)13(14-9(3)15)11-6-10(17-4)7-12(16)18-11/h6-8,13H,5H2,1-4H3,(H,14,15)/t8-,13+/m1/s1
AuxInfo	1/1/N:8,9,7,10,11,2,1,13,6,3,4,5,12,14,16,15,18,17/F:m/rA:37cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;s6;;;;s8;s4;s9s11s12;s6s12;d5;d6;s4s5;s3s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;3.2324,1.1297,0;3.7299,.2622,0;2.9725,3.8625,0;.7401,3.7351,0;.866,-1.5,0;2.1051,3.3651,0;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;3.2213,3.4288,0;2.7238,4.2963,0;3.4063,4.1112,0;.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;1.8563,3.7988,0;2.3538,2.9313,0;2.1687,2.2489,0;.8038,2.6189,0;1.9812,.7004,0;
Duplicates	ChEBI181031_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181031_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181031_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181031_s0.sdf