CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4982 (2093)

Formula C₂₀H₂₆O₆

MW 362.42

InChIKey DLISCHVYLYGCNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.8141

PSA 89.9

MR 94.6358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.28989

PM7_Total_Energy_ev -4578.91272

PM7_Electronic_Energy_ev -39666.73249

PM7_Dipole_Debye 7.34604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 350.88

PM7_COSMO_Volue_cubic_ang 436.81

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 9.719

PM7_Global_Hardness_ev 4.8595

PM7_Global_Softness_ev 0.20578248791027884

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -1.214875

PM7_Electrophilicity_ev 2.678825625064307

OPENEYE_Name [(1~{S},3~{a}~{S},4~{R},5~{S},5~{a}~{S},8~{a}~{R},9~{S},9~{a}~{S})-4-hydroxy-1,5,8~{a}-trimethyl-2,8-dioxo-3~{a},4,5,5~{a},9,9~{a}-hexahydro-1~{H}-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate

SMILES C1=CC2C(C(C3C(C(C(=O)O3)C)C(C2(C1=O)C)OC(=O)C=C(C)C)O)C

Canonical_SMILES CC(=CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)C

InChI 1/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3

InChI_3D 1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12-,15+,16+,17-,18-,20-/m0/s1

AuxInfo 1/0/N:16,17,19,18,20,2,1,5,6,11,9,8,3,7,10,14,12,13,4,15,21,23,25,22,26,24/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;s2;s4;s9;s8;s10;s10;s11s12;s3s8s13;s6;s6;s9;s11;s15;d3;d4;d7;s4s12;s14;s7s13;s1;s2;s5;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:;.3919,.9288,0;.7623,-.6595,0;5.0616,.0312,0;3.8942,-3.6445,0;3.532,-4.5766,0;3.2681,-2.8647,0;1.3962,.8431,0;4.3089,-.6401,0;3.438,-.1317,0;2.0214,1.631,0;3.6524,.8536,0;2.5347,-.5681,0;3.0214,1.6323,0;1.6252,-.1385,0;4.1581,-5.3563,0;2.5437,-4.7289,0;5.6038,-1.8173,0;1.1195,2.063,0;1.7143,-1.8862,0;.6774,-1.6559,0;6.0388,-.1813,0;2.2798,-3.0171,0;4.6557,.9542,0;2.6261,3.3371,0;3.6304,-1.9327,0;-.4869,-.1136,0;.1335,1.3568,0;4.3884,-3.5683,0;1.8841,.7336,0;4.0131,-1.0432,0;3.0453,.1778,0;2.1318,2.1187,0;3.9852,.4804,0;2.2251,-.9607,0;3.4707,1.8518,0;4.548,-5.0433,0;3.7682,-5.6694,0;4.4712,-5.7462,0;2.6199,-5.2231,0;2.4675,-4.2348,0;2.0495,-4.8051,0;5.9401,-1.4473,0;5.2675,-2.1872,0;5.9738,-2.1536,0;.9035,1.6121,0;1.3356,2.514,0;.6686,2.279,0;2.2137,-1.8608,0;1.215,-1.9117,0;1.7398,-2.3856,0;2.9914,3.6784,0;

Duplicates ChEBI4982

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4982.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4982.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4982.sdf

Formula	C₂₀H₂₆O₆
MW	362.42
InChIKey	DLISCHVYLYGCNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.8141
PSA	89.9
MR	94.6358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.28989
PM7_Total_Energy_ev	-4578.91272
PM7_Electronic_Energy_ev	-39666.73249
PM7_Dipole_Debye	7.34604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	350.88
PM7_COSMO_Volue_cubic_ang	436.81
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	9.719
PM7_Global_Hardness_ev	4.8595
PM7_Global_Softness_ev	0.20578248791027884
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-1.214875
PM7_Electrophilicity_ev	2.678825625064307
OPENEYE_Name	[(1~{S},3~{a}~{S},4~{R},5~{S},5~{a}~{S},8~{a}~{R},9~{S},9~{a}~{S})-4-hydroxy-1,5,8~{a}-trimethyl-2,8-dioxo-3~{a},4,5,5~{a},9,9~{a}-hexahydro-1~{H}-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
SMILES	C1=CC2C(C(C3C(C(C(=O)O3)C)C(C2(C1=O)C)OC(=O)C=C(C)C)O)C
Canonical_SMILES	CC(=CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)C
InChI	1/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3
InChI_3D	1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12-,15+,16+,17-,18-,20-/m0/s1
AuxInfo	1/0/N:16,17,19,18,20,2,1,5,6,11,9,8,3,7,10,14,12,13,4,15,21,23,25,22,26,24/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;s2;s4;s9;s8;s10;s10;s11s12;s3s8s13;s6;s6;s9;s11;s15;d3;d4;d7;s4s12;s14;s7s13;s1;s2;s5;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:;.3919,.9288,0;.7623,-.6595,0;5.0616,.0312,0;3.8942,-3.6445,0;3.532,-4.5766,0;3.2681,-2.8647,0;1.3962,.8431,0;4.3089,-.6401,0;3.438,-.1317,0;2.0214,1.631,0;3.6524,.8536,0;2.5347,-.5681,0;3.0214,1.6323,0;1.6252,-.1385,0;4.1581,-5.3563,0;2.5437,-4.7289,0;5.6038,-1.8173,0;1.1195,2.063,0;1.7143,-1.8862,0;.6774,-1.6559,0;6.0388,-.1813,0;2.2798,-3.0171,0;4.6557,.9542,0;2.6261,3.3371,0;3.6304,-1.9327,0;-.4869,-.1136,0;.1335,1.3568,0;4.3884,-3.5683,0;1.8841,.7336,0;4.0131,-1.0432,0;3.0453,.1778,0;2.1318,2.1187,0;3.9852,.4804,0;2.2251,-.9607,0;3.4707,1.8518,0;4.548,-5.0433,0;3.7682,-5.6694,0;4.4712,-5.7462,0;2.6199,-5.2231,0;2.4675,-4.2348,0;2.0495,-4.8051,0;5.9401,-1.4473,0;5.2675,-2.1872,0;5.9738,-2.1536,0;.9035,1.6121,0;1.3356,2.514,0;.6686,2.279,0;2.2137,-1.8608,0;1.215,-1.9117,0;1.7398,-2.3856,0;2.9914,3.6784,0;
Duplicates	ChEBI4982
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4982.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4982.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4982.sdf