CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194367 (107614)

Formula C₁₈H₂₉O₄

MW 309.42

InChIKey QVWADKXXJXPCDQ-APEPAYSFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.5323

PSA 66.76

MR 87.9566

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.49278

PM7_Total_Energy_ev -3785.7554

PM7_Electronic_Energy_ev -28164.76942

PM7_Dipole_Debye 34.94797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.383

PM7_LUMO_Energy_ev 2.518

PM7_COSMO_Area_square_ang 366.1

PM7_COSMO_Volue_cubic_ang 412.94

PM7_Electron_Affinity_ev -2.518

PM7_Ionization_Energy_ev 4.383

PM7_Energy_Gap_ev 6.901

PM7_Global_Hardness_ev 3.4505

PM7_Global_Softness_ev 0.2898130705694827

PM7_Chemical_Potential_ev -0.9325

PM7_Electronigativity_ev 0.9325

PM7_Back_Donation_Energy_ev -0.862625

PM7_Electrophilicity_ev 0.12600438342269235

OPENEYE_Name (~{Z})-10-[(1~{R},3~{S},4~{R},6~{R},7~{S})-3-ethyl-6-hydroxy-2-oxabicyclo[2.2.1]heptan-7-yl]dec-9-enoate

SMILES C(=CCCCCCCCC(=O)[O-])C1C2CC(C1OC2CC)O

Canonical_SMILES CC[C@@H]1O[C@@H]2[C@H]([C@H]1C[C@H]2O)/C=CCCCCCCCC(=O)O

InChI 1/C18H30O4/c1-2-16-14-12-15(19)18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18-19H,2-7,9,11-12H2,1H3,(H,20,21)/p-1/fC18H29O4/q-1

InChI_3D 1S/C18H30O4/c1-2-16-14-12-15(19)18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18-19H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15+,16-,18+/m0/s1

AuxInfo 1/1/N:10,13,16,14,18,11,17,2,15,1,12,4,5,6,8,9,3,7,22,19,20,21/E:(20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4s5;s5;s4s7;s6;;s2;s3;s9s10;s11;s12;s14;s15;s16s17;s3;d3;s7s9;s8;s1;s2;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:2.6967,1.5661,0;3.6212,1.1848,0;9.9609,6.064,0;;1.3099,.4988,0;.8934,-.5038,0;.8786,1.5322,0;0,1.018,0;1.7572,0,0;2.7053,-2.5814,0;4.4136,1.7947,0;9.1685,5.4541,0;2.3606,-1.6427,0;5.2061,2.4046,0;8.376,4.8442,0;5.9986,3.0145,0;7.5835,4.2343,0;6.7911,3.6244,0;9.829,7.0553,0;10.8854,5.6827,0;1.7572,1.018,0;-1.7228,.7107,0;2.6307,2.0618,0;3.6871,.6892,0;-.1678,-.471,0;-.4927,.0852,0;1.7066,.1945,0;.897,-1.0038,0;.8786,2.0322,0;-.1729,1.4872,0;2.2495,.0875,0;2.236,-2.7538,0;3.1747,-2.409,0;2.8777,-3.0507,0;4.1087,2.1909,0;4.7186,1.3985,0;9.4734,5.0579,0;8.8635,5.8504,0;2.8299,-1.4703,0;1.8912,-1.8151,0;4.9012,2.8008,0;5.5111,2.0084,0;8.6809,4.448,0;8.071,5.2405,0;5.6936,3.4107,0;6.3035,2.6183,0;7.8885,3.8381,0;7.2786,4.6306,0;6.4861,4.0207,0;7.096,3.2282,0;-2.045,1.0931,0;

Duplicates ChEBI194367

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194367.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194367.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194367.sdf

Formula	C₁₈H₂₉O₄
MW	309.42
InChIKey	QVWADKXXJXPCDQ-APEPAYSFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.5323
PSA	66.76
MR	87.9566
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.49278
PM7_Total_Energy_ev	-3785.7554
PM7_Electronic_Energy_ev	-28164.76942
PM7_Dipole_Debye	34.94797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.383
PM7_LUMO_Energy_ev	2.518
PM7_COSMO_Area_square_ang	366.1
PM7_COSMO_Volue_cubic_ang	412.94
PM7_Electron_Affinity_ev	-2.518
PM7_Ionization_Energy_ev	4.383
PM7_Energy_Gap_ev	6.901
PM7_Global_Hardness_ev	3.4505
PM7_Global_Softness_ev	0.2898130705694827
PM7_Chemical_Potential_ev	-0.9325
PM7_Electronigativity_ev	0.9325
PM7_Back_Donation_Energy_ev	-0.862625
PM7_Electrophilicity_ev	0.12600438342269235
OPENEYE_Name	(~{Z})-10-[(1~{R},3~{S},4~{R},6~{R},7~{S})-3-ethyl-6-hydroxy-2-oxabicyclo[2.2.1]heptan-7-yl]dec-9-enoate
SMILES	C(=CCCCCCCCC(=O)[O-])C1C2CC(C1OC2CC)O
Canonical_SMILES	CC[C@@H]1O[C@@H]2[C@H]([C@H]1C[C@H]2O)/C=CCCCCCCCC(=O)O
InChI	1/C18H30O4/c1-2-16-14-12-15(19)18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18-19H,2-7,9,11-12H2,1H3,(H,20,21)/p-1/fC18H29O4/q-1
InChI_3D	1S/C18H30O4/c1-2-16-14-12-15(19)18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18-19H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15+,16-,18+/m0/s1
AuxInfo	1/1/N:10,13,16,14,18,11,17,2,15,1,12,4,5,6,8,9,3,7,22,19,20,21/E:(20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4s5;s5;s4s7;s6;;s2;s3;s9s10;s11;s12;s14;s15;s16s17;s3;d3;s7s9;s8;s1;s2;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:2.6967,1.5661,0;3.6212,1.1848,0;9.9609,6.064,0;;1.3099,.4988,0;.8934,-.5038,0;.8786,1.5322,0;0,1.018,0;1.7572,0,0;2.7053,-2.5814,0;4.4136,1.7947,0;9.1685,5.4541,0;2.3606,-1.6427,0;5.2061,2.4046,0;8.376,4.8442,0;5.9986,3.0145,0;7.5835,4.2343,0;6.7911,3.6244,0;9.829,7.0553,0;10.8854,5.6827,0;1.7572,1.018,0;-1.7228,.7107,0;2.6307,2.0618,0;3.6871,.6892,0;-.1678,-.471,0;-.4927,.0852,0;1.7066,.1945,0;.897,-1.0038,0;.8786,2.0322,0;-.1729,1.4872,0;2.2495,.0875,0;2.236,-2.7538,0;3.1747,-2.409,0;2.8777,-3.0507,0;4.1087,2.1909,0;4.7186,1.3985,0;9.4734,5.0579,0;8.8635,5.8504,0;2.8299,-1.4703,0;1.8912,-1.8151,0;4.9012,2.8008,0;5.5111,2.0084,0;8.6809,4.448,0;8.071,5.2405,0;5.6936,3.4107,0;6.3035,2.6183,0;7.8885,3.8381,0;7.2786,4.6306,0;6.4861,4.0207,0;7.096,3.2282,0;-2.045,1.0931,0;
Duplicates	ChEBI194367
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194367.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194367.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194367.sdf