CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182336_s0 (97501)

Formula C₁₅H₂₀O₆

MW 296.32

InChIKey WVJWALIKYTWYOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.1846

PSA 85.22

MR 75.3061

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.62811

PM7_Total_Energy_ev -3883.83234

PM7_Electronic_Energy_ev -27104.32209

PM7_Dipole_Debye 4.70163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 312.62

PM7_COSMO_Volue_cubic_ang 355.2

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 3.077760299625468

OPENEYE_Name 6-[(2~{R})-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-5-methyl-3~{H}-isobenzofuran-1-one

SMILES c1c2c(c(c(c1OCC(C(C)(C)O)O)C)OC)COC2=O

Canonical_SMILES COc1c(C)c(OC[C@H](C(O)(C)C)O)cc2c1COC2=O

InChI 1/C15H20O6/c1-8-11(20-7-12(16)15(2,3)18)5-9-10(13(8)19-4)6-21-14(9)17/h5,12,16,18H,6-7H2,1-4H3

InChI_3D 1S/C15H20O6/c1-8-11(20-7-12(16)15(2,3)18)5-9-10(13(8)19-4)6-21-14(9)17/h5,12,16,18H,6-7H2,1-4H3/t12-/m1/s1

AuxInfo 1/0/N:9,10,11,12,1,8,13,4,2,3,5,14,6,7,15,18,16,19,20,21,17/E:(2,3)/rA:41cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;s3;s4;;;;;s13;s10s11s14;d7;s7s8;s14;s15;s6s12;s5s13;s1;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;s19;/rC:.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;;0,-1.0058,0;.868,.5079,0;2.6938,-1.3184,0;2.6938,.311,0;-.8675,.4975,0;.1389,-4.5056,0;-.8597,-5.507,0;1.734,2.7579,0;-.8639,-2.507,0;-.8625,-3.507,0;-.8611,-4.507,0;3.0028,-2.2695,0;3.2858,-.5036,0;.1375,-3.5056,0;-1.8611,-4.5084,0;.868,2.2579,0;-.8653,-1.507,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;.1382,-4.0056,0;.1396,-5.0056,0;.6389,-4.5049,0;-.3597,-5.5063,0;-1.3597,-5.5077,0;-.859,-6.007,0;1.484,3.1909,0;2.167,3.0079,0;1.984,2.3249,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.3625,-3.5077,0;.3869,-3.0722,0;-2.1105,-4.9418,0;

Duplicates ChEBI182336_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182336_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182336_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182336_s0.sdf

Formula	C₁₅H₂₀O₆
MW	296.32
InChIKey	WVJWALIKYTWYOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.1846
PSA	85.22
MR	75.3061
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.62811
PM7_Total_Energy_ev	-3883.83234
PM7_Electronic_Energy_ev	-27104.32209
PM7_Dipole_Debye	4.70163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	312.62
PM7_COSMO_Volue_cubic_ang	355.2
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	3.077760299625468
OPENEYE_Name	6-[(2~{R})-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-5-methyl-3~{H}-isobenzofuran-1-one
SMILES	c1c2c(c(c(c1OCC(C(C)(C)O)O)C)OC)COC2=O
Canonical_SMILES	COc1c(C)c(OC[C@H](C(O)(C)C)O)cc2c1COC2=O
InChI	1/C15H20O6/c1-8-11(20-7-12(16)15(2,3)18)5-9-10(13(8)19-4)6-21-14(9)17/h5,12,16,18H,6-7H2,1-4H3
InChI_3D	1S/C15H20O6/c1-8-11(20-7-12(16)15(2,3)18)5-9-10(13(8)19-4)6-21-14(9)17/h5,12,16,18H,6-7H2,1-4H3/t12-/m1/s1
AuxInfo	1/0/N:9,10,11,12,1,8,13,4,2,3,5,14,6,7,15,18,16,19,20,21,17/E:(2,3)/rA:41cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;s3;s4;;;;;s13;s10s11s14;d7;s7s8;s14;s15;s6s12;s5s13;s1;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;s19;/rC:.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;;0,-1.0058,0;.868,.5079,0;2.6938,-1.3184,0;2.6938,.311,0;-.8675,.4975,0;.1389,-4.5056,0;-.8597,-5.507,0;1.734,2.7579,0;-.8639,-2.507,0;-.8625,-3.507,0;-.8611,-4.507,0;3.0028,-2.2695,0;3.2858,-.5036,0;.1375,-3.5056,0;-1.8611,-4.5084,0;.868,2.2579,0;-.8653,-1.507,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;.1382,-4.0056,0;.1396,-5.0056,0;.6389,-4.5049,0;-.3597,-5.5063,0;-1.3597,-5.5077,0;-.859,-6.007,0;1.484,3.1909,0;2.167,3.0079,0;1.984,2.3249,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.3625,-3.5077,0;.3869,-3.0722,0;-2.1105,-4.9418,0;
Duplicates	ChEBI182336_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182336_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182336_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182336_s0.sdf