CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4983 (2094)

Formula C₂₀H₂₄O₆

MW 360.41

InChIKey QQEQKSVDPDNRRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

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 0.97

logP 1.7342

PSA 89.9

MR 94.1618

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.87072

PM7_Total_Energy_ev -4551.16652

PM7_Electronic_Energy_ev -38603.61474

PM7_Dipole_Debye 7.00178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.975

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 349.8

PM7_COSMO_Volue_cubic_ang 431.42

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 9.975

PM7_Energy_Gap_ev 9.638

PM7_Global_Hardness_ev 4.819

PM7_Global_Softness_ev 0.20751193193608633

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -1.20475

PM7_Electrophilicity_ev 2.758283461299025

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

SMILES C1=CC2C(C(C3C(C(=C)C(=O)O3)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](OC(=O)C2=C)[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)C

InChI 1/C20H24O6/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,4H2,1-3,5H3

InChI_3D 1S/C20H24O6/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,4H2,1-3,5H3/t10-,12-,15+,16+,17-,18-,20-/m0/s1

AuxInfo 1/0/N:17,18,19,6,20,2,1,7,8,12,3,10,4,9,11,15,13,14,5,16,21,23,25,22,26,24/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;d7;s7;s2;s3;s10;s11;s11;s12s13;s4s10s14;s8;s8;s12;s16;d4;d5;d9;s5s13;s15;s9s14;s1;s2;s6;s6;s7;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:;-.4059,.923,0;-4.2993,-.6907,0;-.7527,-.6713,0;-5.0616,-.0312,0;-4.3842,-1.6871,0;-1.6369,-3.0909,0;-1.9992,-4.023,0;-2.263,-2.3111,0;-1.4092,.8224,0;-3.4364,-.1697,0;-2.0402,1.6011,0;-3.6654,.8119,0;-2.5269,-.5993,0;-3.0402,1.5998,0;-1.6236,-.1629,0;-1.3731,-4.8027,0;-2.9875,-4.1753,0;-2.4355,3.3059,0;-.1123,-1.0452,0;-.6529,-1.6663,0;-6.0355,-.2583,0;-3.2514,-2.4635,0;-4.6697,.8976,0;-4.6185,2.3559,0;-1.9008,-1.379,0;.4886,-.1062,0;-.1539,1.3548,0;-3.974,-1.973,0;-4.8369,-1.8994,0;-1.1428,-3.0147,0;-1.8956,.7068,0;-3.0474,.1444,0;-1.5909,1.8206,0;-3.8635,1.271,0;-2.8365,-.9919,0;-2.9298,2.0874,0;-.9832,-4.4897,0;-1.7629,-5.1158,0;-1.06,-5.1926,0;-3.0637,-3.6811,0;-2.9113,-4.6695,0;-3.4817,-4.2515,0;-1.9485,3.4188,0;-2.9226,3.1929,0;-2.5485,3.7929,0;.1398,-.6134,0;-.3643,-1.477,0;.3195,-1.2972,0;-4.6568,2.8544,0;

Duplicates ChEBI4983

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4983.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4983.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4983.sdf

Formula	C₂₀H₂₄O₆
MW	360.41
InChIKey	QQEQKSVDPDNRRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
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	0.97
logP	1.7342
PSA	89.9
MR	94.1618
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.87072
PM7_Total_Energy_ev	-4551.16652
PM7_Electronic_Energy_ev	-38603.61474
PM7_Dipole_Debye	7.00178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.975
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	349.8
PM7_COSMO_Volue_cubic_ang	431.42
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	9.975
PM7_Energy_Gap_ev	9.638
PM7_Global_Hardness_ev	4.819
PM7_Global_Softness_ev	0.20751193193608633
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-1.20475
PM7_Electrophilicity_ev	2.758283461299025
OPENEYE_Name	[(3~{a}~{S},4~{R},5~{S},5~{a}~{S},8~{a}~{R},9~{S},9~{a}~{S})-4-hydroxy-5,8~{a}-dimethyl-1-methylene-2,8-dioxo-3~{a},4,5,5~{a},9,9~{a}-hexahydroazuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
SMILES	C1=CC2C(C(C3C(C(=C)C(=O)O3)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](OC(=O)C2=C)[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)C
InChI	1/C20H24O6/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,4H2,1-3,5H3
InChI_3D	1S/C20H24O6/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,4H2,1-3,5H3/t10-,12-,15+,16+,17-,18-,20-/m0/s1
AuxInfo	1/0/N:17,18,19,6,20,2,1,7,8,12,3,10,4,9,11,15,13,14,5,16,21,23,25,22,26,24/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;d7;s7;s2;s3;s10;s11;s11;s12s13;s4s10s14;s8;s8;s12;s16;d4;d5;d9;s5s13;s15;s9s14;s1;s2;s6;s6;s7;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:;-.4059,.923,0;-4.2993,-.6907,0;-.7527,-.6713,0;-5.0616,-.0312,0;-4.3842,-1.6871,0;-1.6369,-3.0909,0;-1.9992,-4.023,0;-2.263,-2.3111,0;-1.4092,.8224,0;-3.4364,-.1697,0;-2.0402,1.6011,0;-3.6654,.8119,0;-2.5269,-.5993,0;-3.0402,1.5998,0;-1.6236,-.1629,0;-1.3731,-4.8027,0;-2.9875,-4.1753,0;-2.4355,3.3059,0;-.1123,-1.0452,0;-.6529,-1.6663,0;-6.0355,-.2583,0;-3.2514,-2.4635,0;-4.6697,.8976,0;-4.6185,2.3559,0;-1.9008,-1.379,0;.4886,-.1062,0;-.1539,1.3548,0;-3.974,-1.973,0;-4.8369,-1.8994,0;-1.1428,-3.0147,0;-1.8956,.7068,0;-3.0474,.1444,0;-1.5909,1.8206,0;-3.8635,1.271,0;-2.8365,-.9919,0;-2.9298,2.0874,0;-.9832,-4.4897,0;-1.7629,-5.1158,0;-1.06,-5.1926,0;-3.0637,-3.6811,0;-2.9113,-4.6695,0;-3.4817,-4.2515,0;-1.9485,3.4188,0;-2.9226,3.1929,0;-2.5485,3.7929,0;.1398,-.6134,0;-.3643,-1.477,0;.3195,-1.2972,0;-4.6568,2.8544,0;
Duplicates	ChEBI4983
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4983.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4983.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4983.sdf