CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI748_s0 (185)

Formula C₂₈H₃₆O₁₀

MW 532.59

InChIKey PUNWVWPDKCBXSA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.99

logP 0.8953

PSA 159.19

MR 128.851

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.25702

PM7_Total_Energy_ev -6875.96882

PM7_Electronic_Energy_ev -73185.45701

PM7_Dipole_Debye 5.19791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev 0.579

PM7_COSMO_Area_square_ang 442.96

PM7_COSMO_Volue_cubic_ang 604.74

PM7_Electron_Affinity_ev -0.579

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 9.731

PM7_Global_Hardness_ev 4.8655

PM7_Global_Softness_ev 0.2055287226389888

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -1.216375

PM7_Electrophilicity_ev 1.8882008272531086

OPENEYE_Name [(1~{R},2~{R},4~{R},5~{R},6~{S},8~{R},10~{S},11~{S},12~{R},14~{R},15~{S},16~{S},19~{S},21~{R})-6-(3-furyl)-4,12,16,19-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}.0^{8,10}]henicosan-21-yl] acetate

SMILES c1cocc1C2CC3C4(C2(C(C(=O)C5C4(C(CC6C57COC(C6(C(CC7O)OC(=O)C)C)O)O)C)O)C)O3

Canonical_SMILES CC(=O)O[C@@H]1C[C@H](O)[C@@]23[C@H]([C@]1(C)[C@@H](O)OC2)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](O)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O

InChI 1/C28H36O10/c1-12(29)37-18-9-17(31)27-11-36-23(34)24(18,2)15(27)8-16(30)26(4)21(27)20(32)22(33)25(3)14(13-5-6-35-10-13)7-19-28(25,26)38-19/h5-6,10,14-19,21-23,30-31,33-34H,7-9,11H2,1-4H3

InChI_3D 1S/C28H36O10/c1-12(29)37-18-9-17(31)27-11-36-23(34)24(18,2)15(27)8-16(30)26(4)21(27)20(32)22(33)25(3)14(13-5-6-35-10-13)7-19-28(25,26)38-19/h5-6,10,14-19,21-23,30-31,33-34H,7-9,11H2,1-4H3/t14-,15-,16+,17-,18+,19+,21-,22-,23-,24-,25+,26+,27-,28+/m0/s1

AuxInfo 1/0/N:25,28,26,27,1,2,7,8,9,3,10,6,4,11,14,16,17,18,15,5,12,13,19,23,21,22,20,24,30,35,36,29,34,37,31,32,38,33/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;;;s4s7;s5;s5;s8;s7;s8;s9;s9;;s10s12s14s17;s11s13;s12s16;s14s18s19;s15s21s22;s6;s21;s22;s23;d5;d6;s2s3;s10s19;s15s24;s13;s16;s17;s19;s6s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s34;s35;s36;s37;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.9121,-2.1862,0;-.0682,-5.2953,0;.7217,-1.3087,0;4.0911,-3.9089,0;2.8676,-6.6481,0;3.5043,-3.0992,0;1.5883,-.8097,0;3.5043,-3.0992,0;3.3253,-1.3764,0;3.6832,-4.822,0;.9284,-2.2871,0;5.0857,-3.8056,0;3.8622,-6.5448,0;2.2807,-5.8384,0;2.1018,-4.1156,0;4.0911,-3.9089,0;2.3306,-1.4798,0;5.6725,-4.6153,0;2.6886,-4.9253,0;1.9228,-2.3928,0;-.8966,-4.7351,0;2.8734,.1839,0;6.2593,-5.4251,0;3.2754,-5.735,0;4.9067,-2.0828,0;-.1392,-6.2928,0;.5008,1.5426,0;2.5096,-3.2025,0;1.334,-3.2011,0;4.2246,-.9391,0;5.985,-3.3683,0;3.738,-8.2904,0;1.2734,-3.5554,0;.8311,-4.858,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;.5189,-.8517,0;.246,-1.4626,0;4.1266,-3.4102,0;3.6061,-3.7874,0;2.4179,-6.8667,0;3.0048,-7.1289,0;3.9539,-2.8806,0;3.367,-2.6184,0;1.9603,-.4756,0;3.2109,-2.6943,0;3.1881,-.8956,0;4.1806,-4.7703,0;.4527,-2.441,0;4.9485,-3.3248,0;4.3472,-6.6663,0;1.933,-6.1976,0;1.754,-4.4748,0;-1.1767,-5.1493,0;-.6165,-4.3209,0;-1.3108,-4.455,0;2.3981,.339,0;3.3488,.0289,0;3.0285,.6593,0;5.8545,-5.7185,0;6.6642,-5.1317,0;6.5527,-5.8299,0;2.8705,-6.0284,0;3.6803,-5.4416,0;3.5688,-6.1399,0;4.2601,-.4404,0;6.0205,-2.8696,0;4.1522,-8.5704,0;.8238,-3.774,0;

Duplicates ChEBI748_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI748_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI748_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI748_s0.sdf

Formula	C₂₈H₃₆O₁₀
MW	532.59
InChIKey	PUNWVWPDKCBXSA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.99
logP	0.8953
PSA	159.19
MR	128.851
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.25702
PM7_Total_Energy_ev	-6875.96882
PM7_Electronic_Energy_ev	-73185.45701
PM7_Dipole_Debye	5.19791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	0.579
PM7_COSMO_Area_square_ang	442.96
PM7_COSMO_Volue_cubic_ang	604.74
PM7_Electron_Affinity_ev	-0.579
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	9.731
PM7_Global_Hardness_ev	4.8655
PM7_Global_Softness_ev	0.2055287226389888
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-1.216375
PM7_Electrophilicity_ev	1.8882008272531086
OPENEYE_Name	[(1~{R},2~{R},4~{R},5~{R},6~{S},8~{R},10~{S},11~{S},12~{R},14~{R},15~{S},16~{S},19~{S},21~{R})-6-(3-furyl)-4,12,16,19-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}.0^{8,10}]henicosan-21-yl] acetate
SMILES	c1cocc1C2CC3C4(C2(C(C(=O)C5C4(C(CC6C57COC(C6(C(CC7O)OC(=O)C)C)O)O)C)O)C)O3
Canonical_SMILES	CC(=O)O[C@@H]1C[C@H](O)[C@@]23[C@H]([C@]1(C)[C@@H](O)OC2)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](O)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O
InChI	1/C28H36O10/c1-12(29)37-18-9-17(31)27-11-36-23(34)24(18,2)15(27)8-16(30)26(4)21(27)20(32)22(33)25(3)14(13-5-6-35-10-13)7-19-28(25,26)38-19/h5-6,10,14-19,21-23,30-31,33-34H,7-9,11H2,1-4H3
InChI_3D	1S/C28H36O10/c1-12(29)37-18-9-17(31)27-11-36-23(34)24(18,2)15(27)8-16(30)26(4)21(27)20(32)22(33)25(3)14(13-5-6-35-10-13)7-19-28(25,26)38-19/h5-6,10,14-19,21-23,30-31,33-34H,7-9,11H2,1-4H3/t14-,15-,16+,17-,18+,19+,21-,22-,23-,24-,25+,26+,27-,28+/m0/s1
AuxInfo	1/0/N:25,28,26,27,1,2,7,8,9,3,10,6,4,11,14,16,17,18,15,5,12,13,19,23,21,22,20,24,30,35,36,29,34,37,31,32,38,33/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;;;s4s7;s5;s5;s8;s7;s8;s9;s9;;s10s12s14s17;s11s13;s12s16;s14s18s19;s15s21s22;s6;s21;s22;s23;d5;d6;s2s3;s10s19;s15s24;s13;s16;s17;s19;s6s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s34;s35;s36;s37;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.9121,-2.1862,0;-.0682,-5.2953,0;.7217,-1.3087,0;4.0911,-3.9089,0;2.8676,-6.6481,0;3.5043,-3.0992,0;1.5883,-.8097,0;3.5043,-3.0992,0;3.3253,-1.3764,0;3.6832,-4.822,0;.9284,-2.2871,0;5.0857,-3.8056,0;3.8622,-6.5448,0;2.2807,-5.8384,0;2.1018,-4.1156,0;4.0911,-3.9089,0;2.3306,-1.4798,0;5.6725,-4.6153,0;2.6886,-4.9253,0;1.9228,-2.3928,0;-.8966,-4.7351,0;2.8734,.1839,0;6.2593,-5.4251,0;3.2754,-5.735,0;4.9067,-2.0828,0;-.1392,-6.2928,0;.5008,1.5426,0;2.5096,-3.2025,0;1.334,-3.2011,0;4.2246,-.9391,0;5.985,-3.3683,0;3.738,-8.2904,0;1.2734,-3.5554,0;.8311,-4.858,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;.5189,-.8517,0;.246,-1.4626,0;4.1266,-3.4102,0;3.6061,-3.7874,0;2.4179,-6.8667,0;3.0048,-7.1289,0;3.9539,-2.8806,0;3.367,-2.6184,0;1.9603,-.4756,0;3.2109,-2.6943,0;3.1881,-.8956,0;4.1806,-4.7703,0;.4527,-2.441,0;4.9485,-3.3248,0;4.3472,-6.6663,0;1.933,-6.1976,0;1.754,-4.4748,0;-1.1767,-5.1493,0;-.6165,-4.3209,0;-1.3108,-4.455,0;2.3981,.339,0;3.3488,.0289,0;3.0285,.6593,0;5.8545,-5.7185,0;6.6642,-5.1317,0;6.5527,-5.8299,0;2.8705,-6.0284,0;3.6803,-5.4416,0;3.5688,-6.1399,0;4.2601,-.4404,0;6.0205,-2.8696,0;4.1522,-8.5704,0;.8238,-3.774,0;
Duplicates	ChEBI748_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI748_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI748_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI748_s0.sdf