CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189313 (103560)

Formula C₁₅H₂₀O₅

MW 280.32

InChIKey SSAMALNYLVNQLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 1.1657

PSA 71.45

MR 71.9736

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.62845

PM7_Total_Energy_ev -3587.39776

PM7_Electronic_Energy_ev -24805.54609

PM7_Dipole_Debye 3.27113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 306.03

PM7_COSMO_Volue_cubic_ang 338.73

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 9.105

PM7_Global_Hardness_ev 4.5525

PM7_Global_Softness_ev 0.21965952773201539

PM7_Chemical_Potential_ev -4.5835

PM7_Electronigativity_ev 4.5835

PM7_Back_Donation_Energy_ev -1.138125

PM7_Electrophilicity_ev 2.307355546403075

OPENEYE_Name (1~{R},2~{R})-3-[(1~{R})-4-methoxy-1,3-dihydroisobenzofuran-1-yl]-1-[(2~{S},3~{R})-3-methyloxiran-2-yl]propane-1,2-diol

SMILES c1cc2c(c(c1)OC)COC2CC(C(C3C(O3)C)O)O

Canonical_SMILES COc1cccc2c1CO[C@@H]2C[C@H]([C@H]([C@@H]1O[C@@H]1C)O)O

InChI 1/C15H20O5/c1-8-15(20-8)14(17)11(16)6-13-9-4-3-5-12(18-2)10(9)7-19-13/h3-5,8,11,13-17H,6-7H2,1-2H3

InChI_3D 1S/C15H20O5/c1-8-15(20-8)14(17)11(16)6-13-9-4-3-5-12(18-2)10(9)7-19-13/h3-5,8,11,13-17H,6-7H2,1-2H3/t8-,11-,13-,14-,15-/m1/s1

AuxInfo 1/0/N:11,12,1,2,3,13,7,9,4,5,15,6,8,14,10,19,18,20,16,17/rA:40cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s4;;s9;s9;;s8;s10;s13s14;s7s8;s9s10;s14;s15;s6s12;s1;s2;s3;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;s19;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;.0681,5.3704,0;.7622,4.6505,0;1.0984,6.785,0;.0011,-3.0032,0;1.9822,1.9098,0;1.1688,3.7369,0;1.5755,2.8233,0;3.2858,-.5036,0;-.2099,4.4079,0;.2553,3.3303,0;2.4891,3.23,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.1268,.561,0;-.3809,5.5903,0;1.1768,4.9299,0;.6942,7.0794,0;1.5026,6.4906,0;1.3928,7.1892,0;-.2486,-2.5701,0;-.432,-3.253,0;.2509,-3.4364,0;2.4389,2.1131,0;1.5254,1.7064,0;1.6256,3.9403,0;1.1187,2.62,0;.203,2.833,0;2.8936,2.9361,0;

Duplicates ChEBI189313

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189313.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189313.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189313.sdf

Formula	C₁₅H₂₀O₅
MW	280.32
InChIKey	SSAMALNYLVNQLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	1.1657
PSA	71.45
MR	71.9736
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.62845
PM7_Total_Energy_ev	-3587.39776
PM7_Electronic_Energy_ev	-24805.54609
PM7_Dipole_Debye	3.27113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	306.03
PM7_COSMO_Volue_cubic_ang	338.73
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	9.105
PM7_Global_Hardness_ev	4.5525
PM7_Global_Softness_ev	0.21965952773201539
PM7_Chemical_Potential_ev	-4.5835
PM7_Electronigativity_ev	4.5835
PM7_Back_Donation_Energy_ev	-1.138125
PM7_Electrophilicity_ev	2.307355546403075
OPENEYE_Name	(1~{R},2~{R})-3-[(1~{R})-4-methoxy-1,3-dihydroisobenzofuran-1-yl]-1-[(2~{S},3~{R})-3-methyloxiran-2-yl]propane-1,2-diol
SMILES	c1cc2c(c(c1)OC)COC2CC(C(C3C(O3)C)O)O
Canonical_SMILES	COc1cccc2c1CO[C@@H]2C[C@H]([C@H]([C@@H]1O[C@@H]1C)O)O
InChI	1/C15H20O5/c1-8-15(20-8)14(17)11(16)6-13-9-4-3-5-12(18-2)10(9)7-19-13/h3-5,8,11,13-17H,6-7H2,1-2H3
InChI_3D	1S/C15H20O5/c1-8-15(20-8)14(17)11(16)6-13-9-4-3-5-12(18-2)10(9)7-19-13/h3-5,8,11,13-17H,6-7H2,1-2H3/t8-,11-,13-,14-,15-/m1/s1
AuxInfo	1/0/N:11,12,1,2,3,13,7,9,4,5,15,6,8,14,10,19,18,20,16,17/rA:40cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s4;;s9;s9;;s8;s10;s13s14;s7s8;s9s10;s14;s15;s6s12;s1;s2;s3;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;s19;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;.0681,5.3704,0;.7622,4.6505,0;1.0984,6.785,0;.0011,-3.0032,0;1.9822,1.9098,0;1.1688,3.7369,0;1.5755,2.8233,0;3.2858,-.5036,0;-.2099,4.4079,0;.2553,3.3303,0;2.4891,3.23,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.1268,.561,0;-.3809,5.5903,0;1.1768,4.9299,0;.6942,7.0794,0;1.5026,6.4906,0;1.3928,7.1892,0;-.2486,-2.5701,0;-.432,-3.253,0;.2509,-3.4364,0;2.4389,2.1131,0;1.5254,1.7064,0;1.6256,3.9403,0;1.1187,2.62,0;.203,2.833,0;2.8936,2.9361,0;
Duplicates	ChEBI189313
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189313.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189313.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189313.sdf