CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181004_s0 (96726)

Formula C₂₀H₂₂O₆

MW 358.39

InChIKey YUGLDRNZSJJFIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.387

PSA 74.97

MR 96.987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.24088

PM7_Total_Energy_ev -4524.17323

PM7_Electronic_Energy_ev -37490.44893

PM7_Dipole_Debye 5.02991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 351.67

PM7_COSMO_Volue_cubic_ang 434.43

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 3.0120481927710845

OPENEYE_Name [(2~{R},3~{S})-2-(7-methoxy-2-oxo-chromen-8-yl)-4-methylene-tetrahydrofuran-3-yl] 3-methylbutanoate

SMILES c1cc(c(c2c1ccc(=O)o2)C3C(C(=C)CO3)OC(=O)CC(C)C)OC

Canonical_SMILES COc1ccc2c(c1[C@H]1OCC(=C)[C@@H]1OC(=O)CC(C)C)oc(=O)cc2

InChI 1/C20H22O6/c1-11(2)9-16(22)26-18-12(3)10-24-20(18)17-14(23-4)7-5-13-6-8-15(21)25-19(13)17/h5-8,11,18,20H,3,9-10H2,1-2,4H3

InChI_3D 1S/C20H22O6/c1-11(2)9-16(22)26-18-12(3)10-24-20(18)17-14(23-4)7-5-13-6-8-15(21)25-19(13)17/h5-8,11,18,20H,3,9-10H2,1-2,4H3/t18-,20+/m0/s1

AuxInfo 1/0/N:16,17,11,18,1,7,2,8,19,13,20,10,3,6,9,12,4,15,5,14,21,22,25,24,23,26/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;;s10;s4;s10s14;;;;s12;s16s17s19;d9;d12;s5s9;s13s14;s6s18;s12s15;s1;s2;s7;s8;s11;s11;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.527,3.9957,0;1.6314,4.9902,0;-1.0337,3.8541,0;2.2693,3.3257,0;.8676,2.5138,0;.6604,3.4937,0;-3.2448,4.1876,0;-3.8871,2.9276,0;-1.732,1.0005,0;-1.9849,3.5453,0;-2.936,3.2365,0;4.3446,1.5014,0;-.8256,4.8322,0;2.6052,1.5109,0;1.8668,2.4098,0;-.8675,1.5031,0;-.2907,3.1849,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.2269,5.2841,0;2.0882,5.1936,0;2.5629,3.7304,0;2.703,3.0769,0;.3704,2.4617,0;.4567,3.9503,0;-2.7693,4.342,0;-3.7204,4.0332,0;-3.3992,4.6631,0;-4.0415,3.4032,0;-3.7327,2.4521,0;-4.3627,2.7732,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.8304,3.0697,0;-2.1393,4.0209,0;-2.7816,2.7609,0;

Duplicates ChEBI181004_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181004_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181004_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181004_s0.sdf

Formula	C₂₀H₂₂O₆
MW	358.39
InChIKey	YUGLDRNZSJJFIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.387
PSA	74.97
MR	96.987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.24088
PM7_Total_Energy_ev	-4524.17323
PM7_Electronic_Energy_ev	-37490.44893
PM7_Dipole_Debye	5.02991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	351.67
PM7_COSMO_Volue_cubic_ang	434.43
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	3.0120481927710845
OPENEYE_Name	[(2~{R},3~{S})-2-(7-methoxy-2-oxo-chromen-8-yl)-4-methylene-tetrahydrofuran-3-yl] 3-methylbutanoate
SMILES	c1cc(c(c2c1ccc(=O)o2)C3C(C(=C)CO3)OC(=O)CC(C)C)OC
Canonical_SMILES	COc1ccc2c(c1[C@H]1OCC(=C)[C@@H]1OC(=O)CC(C)C)oc(=O)cc2
InChI	1/C20H22O6/c1-11(2)9-16(22)26-18-12(3)10-24-20(18)17-14(23-4)7-5-13-6-8-15(21)25-19(13)17/h5-8,11,18,20H,3,9-10H2,1-2,4H3
InChI_3D	1S/C20H22O6/c1-11(2)9-16(22)26-18-12(3)10-24-20(18)17-14(23-4)7-5-13-6-8-15(21)25-19(13)17/h5-8,11,18,20H,3,9-10H2,1-2,4H3/t18-,20+/m0/s1
AuxInfo	1/0/N:16,17,11,18,1,7,2,8,19,13,20,10,3,6,9,12,4,15,5,14,21,22,25,24,23,26/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;;s10;s4;s10s14;;;;s12;s16s17s19;d9;d12;s5s9;s13s14;s6s18;s12s15;s1;s2;s7;s8;s11;s11;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.527,3.9957,0;1.6314,4.9902,0;-1.0337,3.8541,0;2.2693,3.3257,0;.8676,2.5138,0;.6604,3.4937,0;-3.2448,4.1876,0;-3.8871,2.9276,0;-1.732,1.0005,0;-1.9849,3.5453,0;-2.936,3.2365,0;4.3446,1.5014,0;-.8256,4.8322,0;2.6052,1.5109,0;1.8668,2.4098,0;-.8675,1.5031,0;-.2907,3.1849,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.2269,5.2841,0;2.0882,5.1936,0;2.5629,3.7304,0;2.703,3.0769,0;.3704,2.4617,0;.4567,3.9503,0;-2.7693,4.342,0;-3.7204,4.0332,0;-3.3992,4.6631,0;-4.0415,3.4032,0;-3.7327,2.4521,0;-4.3627,2.7732,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.8304,3.0697,0;-2.1393,4.0209,0;-2.7816,2.7609,0;
Duplicates	ChEBI181004_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181004_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181004_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181004_s0.sdf