CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182440 (97552)

Formula C₂₀H₂₆O₆

MW 362.42

InChIKey GLNIOASGXMEGTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 1.9621

PSA 100.13

MR 93.2134

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.57247

PM7_Total_Energy_ev -4578.37071

PM7_Electronic_Energy_ev -39646.58539

PM7_Dipole_Debye 2.71991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev 0.202

PM7_COSMO_Area_square_ang 336.62

PM7_COSMO_Volue_cubic_ang 426.44

PM7_Electron_Affinity_ev -0.202

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 9.798

PM7_Global_Hardness_ev 4.899

PM7_Global_Softness_ev 0.20412329046744235

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.22475

PM7_Electrophilicity_ev 2.2516645233721166

OPENEYE_Name (1~{R},3~{R},4~{R},4~{a}~{S},5'~{S},8~{a}~{R})-5'-(3-furyl)-1-hydroxy-8,8~{a}-bis(hydroxymethyl)-3-methyl-spiro[1,2,3,4~{a},5,6-hexahydronaphthalene-4,3'-tetrahydrofuran]-2'-one

SMILES c1cocc1C2CC3(C(=O)O2)C4CCC=C(C4(C(CC3C)O)CO)CO

Canonical_SMILES OCC1=CCC[C@H]2[C@@]1(CO)[C@H](O)C[C@H]([C@@]12C[C@H](OC1=O)c1cocc1)C

InChI 1/C20H26O6/c1-12-7-17(23)20(11-22)14(9-21)3-2-4-16(20)19(12)8-15(26-18(19)24)13-5-6-25-10-13/h3,5-6,10,12,15-17,21-23H,2,4,7-9,11H2,1H3

InChI_3D 1S/C20H26O6/c1-12-7-17(23)20(11-22)14(9-21)3-2-4-16(20)19(12)8-15(26-18(19)24)13-5-6-25-10-13/h3,5-6,10,12,15-17,21-23H,2,4,7-9,11H2,1H3/t12-,15+,16-,17-,19-,20+/m1/s1

AuxInfo 1/0/N:18,8,5,9,1,2,11,10,19,3,20,14,4,6,12,13,15,7,17,16,25,26,24,21,22,23/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s5;s8;;;s4s10;s9;s11;s11;s6s13s15;s7s10s13s14;s14;s6;s16;d7;s2s3;s7s12;s15;s19;s20;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s20;s20;s24;s25;s26;/rC:2.1574,4.5461,0;2.3711,5.5229,0;3.7712,4.7084,0;3.0231,4.0425,0;;.8635,-.5043,0;1.8028,2.0971,0;.0051,1.0055,0;.8736,1.5067,0;3.4296,2.0899,0;3.4768,-.0204,0;3.1232,3.0475,0;1.7426,.9968,0;3.4826,.9866,0;2.6011,-.516,0;1.7367,-.0102,0;2.6136,1.5024,0;5.2036,.6692,0;.8567,-1.5043,0;1.724,-1.7602,0;.8504,1.7923,0;3.366,5.6276,0;2.1176,3.052,0;3.7157,-1.8652,0;.8498,-2.5043,0;1.7168,-2.7601,0;1.6997,4.3448,0;2.0376,5.8954,0;4.2598,4.6022,0;-.4343,-.2478,0;-.4876,.9204,0;-.1651,1.4757,0;.5532,1.8905,0;1.1968,1.8882,0;3.8873,2.2912,0;3.6777,1.6558,0;3.9698,.0631,0;3.6442,-.4915,0;3.6127,3.1493,0;2.1752,.746,0;3.6583,1.4547,0;2.2771,-.8968,0;5.1129,.1775,0;5.2943,1.1609,0;5.6953,.5785,0;.3567,-1.5009,0;1.3567,-1.5077,0;2.224,-1.7638,0;1.224,-1.7565,0;3.5411,-2.3337,0;.4151,-2.7513,0;2.148,-3.0133,0;

Duplicates ChEBI182440

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182440.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182440.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182440.sdf

Formula	C₂₀H₂₆O₆
MW	362.42
InChIKey	GLNIOASGXMEGTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	1.9621
PSA	100.13
MR	93.2134
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.57247
PM7_Total_Energy_ev	-4578.37071
PM7_Electronic_Energy_ev	-39646.58539
PM7_Dipole_Debye	2.71991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	0.202
PM7_COSMO_Area_square_ang	336.62
PM7_COSMO_Volue_cubic_ang	426.44
PM7_Electron_Affinity_ev	-0.202
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	9.798
PM7_Global_Hardness_ev	4.899
PM7_Global_Softness_ev	0.20412329046744235
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.22475
PM7_Electrophilicity_ev	2.2516645233721166
OPENEYE_Name	(1~{R},3~{R},4~{R},4~{a}~{S},5'~{S},8~{a}~{R})-5'-(3-furyl)-1-hydroxy-8,8~{a}-bis(hydroxymethyl)-3-methyl-spiro[1,2,3,4~{a},5,6-hexahydronaphthalene-4,3'-tetrahydrofuran]-2'-one
SMILES	c1cocc1C2CC3(C(=O)O2)C4CCC=C(C4(C(CC3C)O)CO)CO
Canonical_SMILES	OCC1=CCC[C@H]2[C@@]1(CO)[C@H](O)C[C@H]([C@@]12C[C@H](OC1=O)c1cocc1)C
InChI	1/C20H26O6/c1-12-7-17(23)20(11-22)14(9-21)3-2-4-16(20)19(12)8-15(26-18(19)24)13-5-6-25-10-13/h3,5-6,10,12,15-17,21-23H,2,4,7-9,11H2,1H3
InChI_3D	1S/C20H26O6/c1-12-7-17(23)20(11-22)14(9-21)3-2-4-16(20)19(12)8-15(26-18(19)24)13-5-6-25-10-13/h3,5-6,10,12,15-17,21-23H,2,4,7-9,11H2,1H3/t12-,15+,16-,17-,19-,20+/m1/s1
AuxInfo	1/0/N:18,8,5,9,1,2,11,10,19,3,20,14,4,6,12,13,15,7,17,16,25,26,24,21,22,23/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s5;s8;;;s4s10;s9;s11;s11;s6s13s15;s7s10s13s14;s14;s6;s16;d7;s2s3;s7s12;s15;s19;s20;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s20;s20;s24;s25;s26;/rC:2.1574,4.5461,0;2.3711,5.5229,0;3.7712,4.7084,0;3.0231,4.0425,0;;.8635,-.5043,0;1.8028,2.0971,0;.0051,1.0055,0;.8736,1.5067,0;3.4296,2.0899,0;3.4768,-.0204,0;3.1232,3.0475,0;1.7426,.9968,0;3.4826,.9866,0;2.6011,-.516,0;1.7367,-.0102,0;2.6136,1.5024,0;5.2036,.6692,0;.8567,-1.5043,0;1.724,-1.7602,0;.8504,1.7923,0;3.366,5.6276,0;2.1176,3.052,0;3.7157,-1.8652,0;.8498,-2.5043,0;1.7168,-2.7601,0;1.6997,4.3448,0;2.0376,5.8954,0;4.2598,4.6022,0;-.4343,-.2478,0;-.4876,.9204,0;-.1651,1.4757,0;.5532,1.8905,0;1.1968,1.8882,0;3.8873,2.2912,0;3.6777,1.6558,0;3.9698,.0631,0;3.6442,-.4915,0;3.6127,3.1493,0;2.1752,.746,0;3.6583,1.4547,0;2.2771,-.8968,0;5.1129,.1775,0;5.2943,1.1609,0;5.6953,.5785,0;.3567,-1.5009,0;1.3567,-1.5077,0;2.224,-1.7638,0;1.224,-1.7565,0;3.5411,-2.3337,0;.4151,-2.7513,0;2.148,-3.0133,0;
Duplicates	ChEBI182440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182440.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182440.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182440.sdf