CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188275_s0 (102627)

Formula C₂₈H₃₄O₉

MW 514.57

InChIKey MZPMDBUZYDUIEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 77

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 9

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.56

logP 3.6425

PSA 113.8

MR 127.17

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.66405

PM7_Total_Energy_ev -6554.22246

PM7_Electronic_Energy_ev -70027.14918

PM7_Dipole_Debye 9.31793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev 0.058

PM7_COSMO_Area_square_ang 425.74

PM7_COSMO_Volue_cubic_ang 593.22

PM7_Electron_Affinity_ev -0.058

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 9.741

PM7_Global_Hardness_ev 4.8705

PM7_Global_Softness_ev 0.2053177291859152

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.217625

PM7_Electrophilicity_ev 2.3775953444204907

OPENEYE_Name [(1~{S},2~{S},5~{R},6~{R},9~{S},11~{R},12~{R},13~{S},15~{R},18~{R})-6-(3-furyl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.0^{1,15}.0^{2,12}.0^{5,11}.0^{9,11}]docosan-13-yl] acetate

SMILES c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(CC6C47CC(CC(=O)O7)OC6(C)C)OC(=O)C)C)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@H]2C(C)(C)O[C@@H]3C[C@@]2([C@@H]2[C@@]1(C)[C@@]14O[C@@H]1C(=O)O[C@@H]([C@]4(CC2)C)c1cocc1)OC(=O)C3

InChI 1/C28H34O9/c1-14(29)33-19-11-18-24(2,3)35-16-10-20(30)36-27(18,12-16)17-6-8-25(4)21(15-7-9-32-13-15)34-23(31)22-28(25,37-22)26(17,19)5/h7,9,13,16-19,21-22H,6,8,10-12H2,1-5H3

InChI_3D 1S/C28H34O9/c1-14(29)33-19-11-18-24(2,3)35-16-10-20(30)36-27(18,12-16)17-6-8-25(4)21(15-7-9-32-13-15)34-23(31)22-28(25,37-22)26(17,19)5/h7,9,13,16-19,21-22H,6,8,10-12H2,1-5H3/t16-,17-,18+,19-,21+,22+,25+,26+,27-,28+/m0/s1

AuxInfo 1/0/N:24,27,28,25,26,9,1,10,2,8,11,12,3,7,4,17,15,16,18,5,13,14,6,23,19,20,21,22,31,29,30,32,37,33,36,34,35/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;;s9;;;s4;s6;s9;s11;s8s12;s11;s10s13;s15s18;s12s15s16;s14s19s20;s16;s7;s19;s20;s23;s23;d5;d6;d7;s2s3;s6s13;s5s21;s14s22;s17s23;s7s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;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;8.5694,-3.6596,0;.618,-2.2445,0;1.4376,-4.4005,0;7.5994,-3.4165,0;4.1444,-1.4928,0;3.316,-.9326,0;3.9315,-4.4853,0;5.8011,-2.6132,0;1.5883,-.8097,0;1.4464,-2.8047,0;4.0734,-2.4903,0;4.8308,-4.048,0;6.6294,-3.1734,0;3.1031,-3.9251,0;2.4167,-1.3699,0;3.1741,-2.9276,0;4.9018,-3.0505,0;2.3457,-2.3674,0;5.6592,-4.6082,0;1.7121,-5.3621,0;1.5173,-1.8072,0;3.245,-1.9301,0;4.442,-5.8655,0;6.6861,-6.0252,0;8.8439,-4.6212,0;-.2813,-2.6818,0;.4676,-4.1574,0;.5008,1.5426,0;.689,-1.247,0;9.265,-2.9411,0;2.2747,-3.3649,0;6.5585,-4.1709,0;2.1331,-3.682,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;7.721,-2.9315,0;7.4779,-3.9015,0;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;6.1488,-2.254,0;5.5077,-2.2083,0;1.9361,-.4505,0;1.1663,-3.2189,0;4.0379,-2.989,0;5.2805,-3.8293,0;6.8334,-2.7169,0;2.8992,-4.3816,0;1.2313,-5.4993,0;2.1929,-5.2248,0;1.8493,-5.8429,0;1.736,-2.2569,0;1.2987,-1.3575,0;1.0677,-2.0258,0;2.7463,-1.8946,0;3.7438,-1.9656,0;3.2805,-1.4314,0;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;

Duplicates ChEBI188275_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188275_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188275_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188275_s0.sdf

Formula	C₂₈H₃₄O₉
MW	514.57
InChIKey	MZPMDBUZYDUIEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	77
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	9
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.56
logP	3.6425
PSA	113.8
MR	127.17
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.66405
PM7_Total_Energy_ev	-6554.22246
PM7_Electronic_Energy_ev	-70027.14918
PM7_Dipole_Debye	9.31793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	0.058
PM7_COSMO_Area_square_ang	425.74
PM7_COSMO_Volue_cubic_ang	593.22
PM7_Electron_Affinity_ev	-0.058
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	9.741
PM7_Global_Hardness_ev	4.8705
PM7_Global_Softness_ev	0.2053177291859152
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.217625
PM7_Electrophilicity_ev	2.3775953444204907
OPENEYE_Name	[(1~{S},2~{S},5~{R},6~{R},9~{S},11~{R},12~{R},13~{S},15~{R},18~{R})-6-(3-furyl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.0^{1,15}.0^{2,12}.0^{5,11}.0^{9,11}]docosan-13-yl] acetate
SMILES	c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(CC6C47CC(CC(=O)O7)OC6(C)C)OC(=O)C)C)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H]2C(C)(C)O[C@@H]3C[C@@]2([C@@H]2[C@@]1(C)[C@@]14O[C@@H]1C(=O)O[C@@H]([C@]4(CC2)C)c1cocc1)OC(=O)C3
InChI	1/C28H34O9/c1-14(29)33-19-11-18-24(2,3)35-16-10-20(30)36-27(18,12-16)17-6-8-25(4)21(15-7-9-32-13-15)34-23(31)22-28(25,37-22)26(17,19)5/h7,9,13,16-19,21-22H,6,8,10-12H2,1-5H3
InChI_3D	1S/C28H34O9/c1-14(29)33-19-11-18-24(2,3)35-16-10-20(30)36-27(18,12-16)17-6-8-25(4)21(15-7-9-32-13-15)34-23(31)22-28(25,37-22)26(17,19)5/h7,9,13,16-19,21-22H,6,8,10-12H2,1-5H3/t16-,17-,18+,19-,21+,22+,25+,26+,27-,28+/m0/s1
AuxInfo	1/0/N:24,27,28,25,26,9,1,10,2,8,11,12,3,7,4,17,15,16,18,5,13,14,6,23,19,20,21,22,31,29,30,32,37,33,36,34,35/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;;s9;;;s4;s6;s9;s11;s8s12;s11;s10s13;s15s18;s12s15s16;s14s19s20;s16;s7;s19;s20;s23;s23;d5;d6;d7;s2s3;s6s13;s5s21;s14s22;s17s23;s7s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;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;8.5694,-3.6596,0;.618,-2.2445,0;1.4376,-4.4005,0;7.5994,-3.4165,0;4.1444,-1.4928,0;3.316,-.9326,0;3.9315,-4.4853,0;5.8011,-2.6132,0;1.5883,-.8097,0;1.4464,-2.8047,0;4.0734,-2.4903,0;4.8308,-4.048,0;6.6294,-3.1734,0;3.1031,-3.9251,0;2.4167,-1.3699,0;3.1741,-2.9276,0;4.9018,-3.0505,0;2.3457,-2.3674,0;5.6592,-4.6082,0;1.7121,-5.3621,0;1.5173,-1.8072,0;3.245,-1.9301,0;4.442,-5.8655,0;6.6861,-6.0252,0;8.8439,-4.6212,0;-.2813,-2.6818,0;.4676,-4.1574,0;.5008,1.5426,0;.689,-1.247,0;9.265,-2.9411,0;2.2747,-3.3649,0;6.5585,-4.1709,0;2.1331,-3.682,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;7.721,-2.9315,0;7.4779,-3.9015,0;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;6.1488,-2.254,0;5.5077,-2.2083,0;1.9361,-.4505,0;1.1663,-3.2189,0;4.0379,-2.989,0;5.2805,-3.8293,0;6.8334,-2.7169,0;2.8992,-4.3816,0;1.2313,-5.4993,0;2.1929,-5.2248,0;1.8493,-5.8429,0;1.736,-2.2569,0;1.2987,-1.3575,0;1.0677,-2.0258,0;2.7463,-1.8946,0;3.7438,-1.9656,0;3.2805,-1.4314,0;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;
Duplicates	ChEBI188275_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188275_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188275_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188275_s0.sdf