CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15208 (4884)

Formula C₂₈H₄₀O₈

MW 504.62

InChIKey KFFHSFCOKCGBBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.42

logP 4.452

PSA 105.2

MR 134.04

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.37389

PM7_Total_Energy_ev -6342.657

PM7_Electronic_Energy_ev -69419.35944

PM7_Dipole_Debye 3.13542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev 0.684

PM7_COSMO_Area_square_ang 451.96

PM7_COSMO_Volue_cubic_ang 638.26

PM7_Electron_Affinity_ev -0.684

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 9.912

PM7_Global_Hardness_ev 4.956

PM7_Global_Softness_ev 0.20177562550443906

PM7_Chemical_Potential_ev -4.272

PM7_Electronigativity_ev 4.272

PM7_Back_Donation_Energy_ev -1.239

PM7_Electrophilicity_ev 1.8412009685230024

OPENEYE_Name [(1~{S},2~{S},3~{S},5~{S},8~{S},10~{S},14~{S})-2,10,14-triacetoxy-8,12,15,15-tetramethyl-4-methylene-5-tricyclo[9.3.1.0^{3,8}]pentadec-11-enyl] acetate

SMILES C12=C(CC(C(C1(C)C)C(C3C(=C)C(CCC3(CC2OC(=O)C)C)OC(=O)C)OC(=O)C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1[C@@H](OC(=O)C)CC(=C([C@H](C2)OC(=O)C)C1(C)C)C)C

InChI 1/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3

InChI_3D 1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1

AuxInfo 1/0/N:21,4,23,24,22,25,26,27,28,10,11,9,12,2,3,6,7,5,8,15,17,13,1,14,16,18,19,20,30,31,29,32,34,35,33,36/E:(7,8)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s2;;s10;;s1s12;s3;s3s10;;s9s16;s14s16;s1s16;s11s12s14;s2;s5;s6;s7;s8;s19;s19;s20;d5;d6;d7;d8;s5s13;s6s15;s7s17;s8s18;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:-4.0305,1.5378,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-1.7662,-2.0966,0;-3.4625,3.6872,0;1.6812,-2.2553,0;-5.5518,-2.6575,0;-2.365,-3.1012,0;-5.624,.6197,0;;-.6716,.8195,0;-2.1482,1.6119,0;-3.1366,1.9861,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-5.0927,-.2907,0;-3.0456,-.7883,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;-2.4803,3.8754,0;2.6641,-2.4392,0;-5.3768,-3.6421,0;-1.757,-3.8951,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;-4.1165,4.4437,0;1.0304,-3.0145,0;-6.4919,-2.3167,0;-3.3566,-3.2308,0;-3.7906,2.7426,0;1.349,-1.312,0;-4.7866,-2.0137,0;-1.9815,-2.1776,0;-1.4491,-2.4831,0;-2.2596,-2.178,0;-6.0062,.2974,0;-6.0071,.941,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.0982,2.1094,0;-1.6547,1.6923,0;-2.8502,2.3959,0;-2.1946,-.8359,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-5.562,-.4631,0;-3.3645,-1.1734,0;-6.0257,2.1519,0;-5.1596,2.6518,0;-5.8427,2.8349,0;-2.5744,4.3664,0;-2.3863,3.3843,0;-1.9892,3.9694,0;2.7561,-1.9478,0;2.5721,-2.9307,0;3.1556,-2.5312,0;-4.8846,-3.5546,0;-5.8691,-3.7295,0;-5.2894,-4.1344,0;-2.1539,-4.1991,0;-1.36,-3.591,0;-1.4529,-4.292,0;-3.0605,1.6434,0;-2.4214,.8742,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-1.4589,-.4479,0;-.6883,.1894,0;-.755,-.5146,0;

Duplicates ChEBI15208

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15208.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15208.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15208.sdf

Formula	C₂₈H₄₀O₈
MW	504.62
InChIKey	KFFHSFCOKCGBBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.42
logP	4.452
PSA	105.2
MR	134.04
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.37389
PM7_Total_Energy_ev	-6342.657
PM7_Electronic_Energy_ev	-69419.35944
PM7_Dipole_Debye	3.13542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	0.684
PM7_COSMO_Area_square_ang	451.96
PM7_COSMO_Volue_cubic_ang	638.26
PM7_Electron_Affinity_ev	-0.684
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	9.912
PM7_Global_Hardness_ev	4.956
PM7_Global_Softness_ev	0.20177562550443906
PM7_Chemical_Potential_ev	-4.272
PM7_Electronigativity_ev	4.272
PM7_Back_Donation_Energy_ev	-1.239
PM7_Electrophilicity_ev	1.8412009685230024
OPENEYE_Name	[(1~{S},2~{S},3~{S},5~{S},8~{S},10~{S},14~{S})-2,10,14-triacetoxy-8,12,15,15-tetramethyl-4-methylene-5-tricyclo[9.3.1.0^{3,8}]pentadec-11-enyl] acetate
SMILES	C12=C(CC(C(C1(C)C)C(C3C(=C)C(CCC3(CC2OC(=O)C)C)OC(=O)C)OC(=O)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1[C@@H](OC(=O)C)CC(=C([C@H](C2)OC(=O)C)C1(C)C)C)C
InChI	1/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3
InChI_3D	1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1
AuxInfo	1/0/N:21,4,23,24,22,25,26,27,28,10,11,9,12,2,3,6,7,5,8,15,17,13,1,14,16,18,19,20,30,31,29,32,34,35,33,36/E:(7,8)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s2;;s10;;s1s12;s3;s3s10;;s9s16;s14s16;s1s16;s11s12s14;s2;s5;s6;s7;s8;s19;s19;s20;d5;d6;d7;d8;s5s13;s6s15;s7s17;s8s18;s4;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:-4.0305,1.5378,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-1.7662,-2.0966,0;-3.4625,3.6872,0;1.6812,-2.2553,0;-5.5518,-2.6575,0;-2.365,-3.1012,0;-5.624,.6197,0;;-.6716,.8195,0;-2.1482,1.6119,0;-3.1366,1.9861,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-5.0927,-.2907,0;-3.0456,-.7883,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;-2.4803,3.8754,0;2.6641,-2.4392,0;-5.3768,-3.6421,0;-1.757,-3.8951,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;-4.1165,4.4437,0;1.0304,-3.0145,0;-6.4919,-2.3167,0;-3.3566,-3.2308,0;-3.7906,2.7426,0;1.349,-1.312,0;-4.7866,-2.0137,0;-1.9815,-2.1776,0;-1.4491,-2.4831,0;-2.2596,-2.178,0;-6.0062,.2974,0;-6.0071,.941,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.0982,2.1094,0;-1.6547,1.6923,0;-2.8502,2.3959,0;-2.1946,-.8359,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-5.562,-.4631,0;-3.3645,-1.1734,0;-6.0257,2.1519,0;-5.1596,2.6518,0;-5.8427,2.8349,0;-2.5744,4.3664,0;-2.3863,3.3843,0;-1.9892,3.9694,0;2.7561,-1.9478,0;2.5721,-2.9307,0;3.1556,-2.5312,0;-4.8846,-3.5546,0;-5.8691,-3.7295,0;-5.2894,-4.1344,0;-2.1539,-4.1991,0;-1.36,-3.591,0;-1.4529,-4.292,0;-3.0605,1.6434,0;-2.4214,.8742,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-1.4589,-.4479,0;-.6883,.1894,0;-.755,-.5146,0;
Duplicates	ChEBI15208
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15208.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15208.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15208.sdf