CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186180_s0 (100729)

Formula C₂₈H₃₆O₇

MW 484.59

InChIKey ROWFSYNHZPRCKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.7847

PSA 95.34

MR 126.518

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.55905

PM7_Total_Energy_ev -5990.94209

PM7_Electronic_Energy_ev -62810.21879

PM7_Dipole_Debye 4.95699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 426.29

PM7_COSMO_Volue_cubic_ang 584.84

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 9.74

PM7_Global_Hardness_ev 4.87

PM7_Global_Softness_ev 0.2053388090349076

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -1.2175

PM7_Electrophilicity_ev 2.4130496919917865

OPENEYE_Name [(1~{R},2~{R},4~{S},7~{R},8~{R},11~{S},12~{S},17~{S},19~{S})-7-(3-furyl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecan-19-yl] acetate

SMILES c1cocc1C2C3(CCC4C5(CCC(=O)C(C5CC(C4(C36C(O6)C(=O)O2)C)OC(=O)C)(C)C)C)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)CC[C@]2([C@H]2[C@@]1(C)[C@@]13O[C@@H]1C(=O)O[C@@H]([C@]3(CC2)C)c1ccoc1)C

InChI 1/C28H36O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h9,12,14,17-18,20-22H,7-8,10-11,13H2,1-6H3

InChI_3D 1S/C28H36O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h9,12,14,17-18,20-22H,7-8,10-11,13H2,1-6H3/t17-,18+,20-,21+,22+,25-,26+,27+,28+/m0/s1

AuxInfo 1/0/N:23,24,25,26,27,28,10,8,1,9,11,2,12,3,7,4,15,16,5,17,13,14,6,18,19,20,21,22,31,29,30,32,35,33,34/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;s8;;s10;;s4;s6;s10;s12;s12;s5s16;s9s15s16;s11s13;s15s17;s14s20s21;s7;s18;s18;s19;s20;s21;d5;d6;d7;s2s3;s6s13;s14s22;s7s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;6.5585,-4.1709,0;.618,-2.2445,0;1.4376,-4.4005,0;6.6294,-3.1734,0;5.8011,-2.6132,0;4.1444,-1.4928,0;3.316,-.9326,0;3.9315,-4.4853,0;1.5883,-.8097,0;1.4464,-2.8047,0;4.0734,-2.4903,0;4.8308,-4.048,0;3.1031,-3.9251,0;5.6592,-4.6082,0;4.9018,-3.0505,0;2.4167,-1.3699,0;3.1741,-2.9276,0;2.3457,-2.3674,0;1.7121,-5.3621,0;4.442,-5.8655,0;6.6861,-6.0252,0;5.7301,-3.6107,0;1.5173,-1.8072,0;3.245,-1.9301,0;7.3868,-4.7311,0;-.2813,-2.6818,0;.4676,-4.1574,0;.5008,1.5426,0;.689,-1.247,0;2.2747,-3.3649,0;2.1331,-3.682,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;7.1144,-3.295,0;6.8334,-2.7169,0;6.1488,-2.254,0;5.5077,-2.2084,0;4.6294,-1.6144,0;4.3483,-1.0363,0;3.6638,-.5734,0;3.0226,-.5278,0;3.5837,-4.8445,0;4.2249,-4.8901,0;1.9361,-.4505,0;1.1663,-3.2189,0;4.0379,-2.989,0;4.4166,-3.7679,0;2.8992,-4.3816,0;1.2313,-5.4993,0;2.1929,-5.2248,0;1.8493,-5.8429,0;4.0827,-5.5178,0;4.8012,-6.2133,0;4.0942,-6.2248,0;6.2812,-6.3186,0;7.0909,-5.7318,0;6.9795,-6.4301,0;5.45,-4.0249,0;6.0102,-3.1965,0;6.1443,-3.8908,0;1.736,-2.2569,0;1.2987,-1.3575,0;1.0677,-2.0258,0;3.7438,-1.9656,0;2.7463,-1.8946,0;3.2805,-1.4314,0;

Duplicates ChEBI186180_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186180_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186180_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186180_s0.sdf

Formula	C₂₈H₃₆O₇
MW	484.59
InChIKey	ROWFSYNHZPRCKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.7847
PSA	95.34
MR	126.518
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.55905
PM7_Total_Energy_ev	-5990.94209
PM7_Electronic_Energy_ev	-62810.21879
PM7_Dipole_Debye	4.95699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	426.29
PM7_COSMO_Volue_cubic_ang	584.84
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	9.74
PM7_Global_Hardness_ev	4.87
PM7_Global_Softness_ev	0.2053388090349076
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-1.2175
PM7_Electrophilicity_ev	2.4130496919917865
OPENEYE_Name	[(1~{R},2~{R},4~{S},7~{R},8~{R},11~{S},12~{S},17~{S},19~{S})-7-(3-furyl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecan-19-yl] acetate
SMILES	c1cocc1C2C3(CCC4C5(CCC(=O)C(C5CC(C4(C36C(O6)C(=O)O2)C)OC(=O)C)(C)C)C)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)CC[C@]2([C@H]2[C@@]1(C)[C@@]13O[C@@H]1C(=O)O[C@@H]([C@]3(CC2)C)c1ccoc1)C
InChI	1/C28H36O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h9,12,14,17-18,20-22H,7-8,10-11,13H2,1-6H3
InChI_3D	1S/C28H36O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h9,12,14,17-18,20-22H,7-8,10-11,13H2,1-6H3/t17-,18+,20-,21+,22+,25-,26+,27+,28+/m0/s1
AuxInfo	1/0/N:23,24,25,26,27,28,10,8,1,9,11,2,12,3,7,4,15,16,5,17,13,14,6,18,19,20,21,22,31,29,30,32,35,33,34/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;s8;;s10;;s4;s6;s10;s12;s12;s5s16;s9s15s16;s11s13;s15s17;s14s20s21;s7;s18;s18;s19;s20;s21;d5;d6;d7;s2s3;s6s13;s14s22;s7s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;6.5585,-4.1709,0;.618,-2.2445,0;1.4376,-4.4005,0;6.6294,-3.1734,0;5.8011,-2.6132,0;4.1444,-1.4928,0;3.316,-.9326,0;3.9315,-4.4853,0;1.5883,-.8097,0;1.4464,-2.8047,0;4.0734,-2.4903,0;4.8308,-4.048,0;3.1031,-3.9251,0;5.6592,-4.6082,0;4.9018,-3.0505,0;2.4167,-1.3699,0;3.1741,-2.9276,0;2.3457,-2.3674,0;1.7121,-5.3621,0;4.442,-5.8655,0;6.6861,-6.0252,0;5.7301,-3.6107,0;1.5173,-1.8072,0;3.245,-1.9301,0;7.3868,-4.7311,0;-.2813,-2.6818,0;.4676,-4.1574,0;.5008,1.5426,0;.689,-1.247,0;2.2747,-3.3649,0;2.1331,-3.682,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;7.1144,-3.295,0;6.8334,-2.7169,0;6.1488,-2.254,0;5.5077,-2.2084,0;4.6294,-1.6144,0;4.3483,-1.0363,0;3.6638,-.5734,0;3.0226,-.5278,0;3.5837,-4.8445,0;4.2249,-4.8901,0;1.9361,-.4505,0;1.1663,-3.2189,0;4.0379,-2.989,0;4.4166,-3.7679,0;2.8992,-4.3816,0;1.2313,-5.4993,0;2.1929,-5.2248,0;1.8493,-5.8429,0;4.0827,-5.5178,0;4.8012,-6.2133,0;4.0942,-6.2248,0;6.2812,-6.3186,0;7.0909,-5.7318,0;6.9795,-6.4301,0;5.45,-4.0249,0;6.0102,-3.1965,0;6.1443,-3.8908,0;1.736,-2.2569,0;1.2987,-1.3575,0;1.0677,-2.0258,0;3.7438,-1.9656,0;2.7463,-1.8946,0;3.2805,-1.4314,0;
Duplicates	ChEBI186180_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186180_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186180_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186180_s0.sdf