CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10118_s0 (4663)

Formula C₁₅H₁₈O₅

MW 278.3

InChIKey CYYPEFYKFZTPFE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

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 1.7

logP 2.5099

PSA 64.99

MR 73.6323

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.157

PM7_Total_Energy_ev -3560.90034

PM7_Electronic_Energy_ev -24045.03845

PM7_Dipole_Debye 5.67054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 308.64

PM7_COSMO_Volue_cubic_ang 332.83

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 3.0381861526681586

OPENEYE_Name (3~{R})-3-hydroxy-4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)-3~{H}-isobenzofuran-1-one

SMILES c1c2c(c(c(c1OCC=C(C)C)C)OC)C(OC2=O)O

Canonical_SMILES COc1c(C)c(OCC=C(C)C)cc2c1[C@H](O)OC2=O

InChI 1/C15H18O5/c1-8(2)5-6-19-11-7-10-12(13(18-4)9(11)3)15(17)20-14(10)16/h5,7,15,17H,6H2,1-4H3

InChI_3D 1S/C15H18O5/c1-8(2)5-6-19-11-7-10-12(13(18-4)9(11)3)15(17)20-14(10)16/h5,7,15,17H,6H2,1-4H3/t15-/m1/s1

AuxInfo 1/0/N:12,13,11,14,8,15,1,9,4,2,5,3,6,7,10,16,18,19,20,17/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;;d8;s3;s4;s9;s9;;s8;d7;s7s10;s10;s6s14;s5s15;s1;s8;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;/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;-3.2478,-.8854,0;-4.1131,-1.3866,0;2.6938,.311,0;-.8675,.4975,0;-4.9798,-.8878,0;-4.1117,-2.3866,0;.002,2.7579,0;-2.381,-1.3841,0;3.0028,-2.2695,0;3.2858,-.5036,0;2.2871,1.2246,0;.868,2.2579,0;-1.5143,-1.8829,0;.8677,-2.0037,0;-3.2485,-.3854,0;3.1268,.561,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;-4.7304,-.4544,0;-5.2292,-1.3211,0;-5.4132,-.6384,0;-4.6117,-2.3873,0;-3.6117,-2.3859,0;-4.111,-2.8866,0;.252,3.1909,0;-.248,2.3249,0;-.431,3.0079,0;-2.6304,-1.8175,0;-2.1316,-.9508,0;2.5811,1.6291,0;

Duplicates ChEBI10118_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10118_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10118_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10118_s0.sdf

Formula	C₁₅H₁₈O₅
MW	278.3
InChIKey	CYYPEFYKFZTPFE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
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	1.7
logP	2.5099
PSA	64.99
MR	73.6323
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.157
PM7_Total_Energy_ev	-3560.90034
PM7_Electronic_Energy_ev	-24045.03845
PM7_Dipole_Debye	5.67054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	308.64
PM7_COSMO_Volue_cubic_ang	332.83
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	3.0381861526681586
OPENEYE_Name	(3~{R})-3-hydroxy-4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)-3~{H}-isobenzofuran-1-one
SMILES	c1c2c(c(c(c1OCC=C(C)C)C)OC)C(OC2=O)O
Canonical_SMILES	COc1c(C)c(OCC=C(C)C)cc2c1[C@H](O)OC2=O
InChI	1/C15H18O5/c1-8(2)5-6-19-11-7-10-12(13(18-4)9(11)3)15(17)20-14(10)16/h5,7,15,17H,6H2,1-4H3
InChI_3D	1S/C15H18O5/c1-8(2)5-6-19-11-7-10-12(13(18-4)9(11)3)15(17)20-14(10)16/h5,7,15,17H,6H2,1-4H3/t15-/m1/s1
AuxInfo	1/0/N:12,13,11,14,8,15,1,9,4,2,5,3,6,7,10,16,18,19,20,17/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;;d8;s3;s4;s9;s9;;s8;d7;s7s10;s10;s6s14;s5s15;s1;s8;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;/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;-3.2478,-.8854,0;-4.1131,-1.3866,0;2.6938,.311,0;-.8675,.4975,0;-4.9798,-.8878,0;-4.1117,-2.3866,0;.002,2.7579,0;-2.381,-1.3841,0;3.0028,-2.2695,0;3.2858,-.5036,0;2.2871,1.2246,0;.868,2.2579,0;-1.5143,-1.8829,0;.8677,-2.0037,0;-3.2485,-.3854,0;3.1268,.561,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;-4.7304,-.4544,0;-5.2292,-1.3211,0;-5.4132,-.6384,0;-4.6117,-2.3873,0;-3.6117,-2.3859,0;-4.111,-2.8866,0;.252,3.1909,0;-.248,2.3249,0;-.431,3.0079,0;-2.6304,-1.8175,0;-2.1316,-.9508,0;2.5811,1.6291,0;
Duplicates	ChEBI10118_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10118_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10118_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10118_s0.sdf