CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6345 (2758)

Formula C₂₉H₃₆O₁₁

MW 560.6

InChIKey WSTYKMSHUMUSAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 8

Number_Bonds 83

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.09

logP 0.311

PSA 161.35

MR 133.235

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.73859

PM7_Total_Energy_ev -7295.02833

PM7_Electronic_Energy_ev -75476.00909

PM7_Dipole_Debye 6.88743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 477.67

PM7_COSMO_Volue_cubic_ang 624.25

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 9.578

PM7_Global_Hardness_ev 4.789

PM7_Global_Softness_ev 0.20881186051367717

PM7_Chemical_Potential_ev -5.266

PM7_Electronigativity_ev 5.266

PM7_Back_Donation_Energy_ev -1.19725

PM7_Electrophilicity_ev 2.8952553769054084

OPENEYE_Name (1~{S},2~{S},3~{S},5~{R},6~{R},9~{R},10~{R},12~{S},14~{R},16~{R},18~{S},20~{R},23~{R},25~{R})-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2~{H}-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosane-4,22-dione

SMILES C1=C(COC1=O)C2CCC3(C2(C(=O)C(C4C35C(O5)CC6C4(CC7C(C6)OC8C(O7)(C(=O)CC(O8)C)O)C)O)C)O

Canonical_SMILES C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@H]1[C@H](O2)C[C@]2([C@H](C1)C[C@H]1[C@@]3([C@@H]2[C@H](O)C(=O)[C@]2([C@]3(O)CC[C@@H]2C2=CC(=O)OC2)C)O1)C)O

InChI 1/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-17,19,21-22,24,32,34-35H,4-6,8-11H2,1-3H3

InChI_3D 1S/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-17,19,21-22,24,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1

AuxInfo 1/0/N:27,29,28,8,9,7,1,10,11,12,6,20,2,15,13,17,19,4,18,3,14,16,5,21,24,22,26,25,23,31,30,38,32,40,39,33,37,34,35,36/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s4;;s8;;;;s2s8;s5;s10s11;s14;s10;s11;s12s17;s7;;s5s13;s4s21;s12s15s16;s16s18;s9s22s25;s20;s22;s24;d3;d4;d5;s3s6;s17s21;s19s23;s18s25;s20s21;s14;s23;s26;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s38;s39;s40;/rC:;1.0015,0,0;-.3065,.9518,0;8.2486,-5.2184,0;3.3253,-1.3764,0;1.3133,.9518,0;8.8354,-6.0281,0;.7217,-1.3087,0;.9284,-2.2871,0;4.27,-5.6317,0;2.6886,-4.9253,0;5.0857,-3.8056,0;1.5883,-.8097,0;3.9121,-2.1861,0;3.6832,-4.822,0;3.5043,-3.0992,0;5.2647,-5.5284,0;2.1018,-4.1156,0;5.6725,-4.6153,0;8.4276,-6.9412,0;6.8461,-6.2348,0;2.3306,-1.4798,0;7.254,-5.3217,0;4.0911,-3.9089,0;2.5096,-3.2025,0;1.9228,-2.3928,0;8.3034,-8.6868,0;2.8734,.1839,0;3.0964,-4.0123,0;-1.2577,1.2604,0;8.6565,-4.3053,0;3.7331,-.4634,0;.5008,1.5426,0;5.8515,-6.3381,0;6.6672,-4.512,0;1.515,-3.3059,0;7.433,-7.0445,0;4.6076,-1.4676,0;7.6618,-4.4087,0;2.9175,-2.2895,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;9.1832,-5.6689,0;9.2496,-6.3082,0;.246,-1.4626,0;.5189,-.8517,0;.9278,-2.7871,0;.4311,-2.3387,0;4.4073,-6.1125,0;3.8204,-5.8504,0;2.8258,-5.4061,0;2.2389,-5.144,0;4.9485,-3.3248,0;5.5354,-3.587,0;1.9603,-.4756,0;4.3263,-2.4662,0;4.1806,-4.7703,0;4.0016,-3.0475,0;5.762,-5.4767,0;1.6969,-4.409,0;5.1752,-4.667,0;8.9126,-7.0627,0;6.6422,-6.6913,0;8.8022,-8.7222,0;7.8047,-8.6513,0;8.2679,-9.1855,0;2.3981,.339,0;3.3488,.0289,0;3.0285,.6593,0;3.1481,-4.5096,0;3.0448,-3.5149,0;2.5991,-4.0639,0;5.0926,-1.5892,0;7.3684,-4.0038,0;3.1214,-1.833,0;

Duplicates ChEBI6345

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6345.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6345.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6345.sdf

Formula	C₂₉H₃₆O₁₁
MW	560.6
InChIKey	WSTYKMSHUMUSAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	8
Number_Bonds	83
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.09
logP	0.311
PSA	161.35
MR	133.235
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.73859
PM7_Total_Energy_ev	-7295.02833
PM7_Electronic_Energy_ev	-75476.00909
PM7_Dipole_Debye	6.88743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	477.67
PM7_COSMO_Volue_cubic_ang	624.25
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	9.578
PM7_Global_Hardness_ev	4.789
PM7_Global_Softness_ev	0.20881186051367717
PM7_Chemical_Potential_ev	-5.266
PM7_Electronigativity_ev	5.266
PM7_Back_Donation_Energy_ev	-1.19725
PM7_Electrophilicity_ev	2.8952553769054084
OPENEYE_Name	(1~{S},2~{S},3~{S},5~{R},6~{R},9~{R},10~{R},12~{S},14~{R},16~{R},18~{S},20~{R},23~{R},25~{R})-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2~{H}-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosane-4,22-dione
SMILES	C1=C(COC1=O)C2CCC3(C2(C(=O)C(C4C35C(O5)CC6C4(CC7C(C6)OC8C(O7)(C(=O)CC(O8)C)O)C)O)C)O
Canonical_SMILES	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@H]1[C@H](O2)C[C@]2([C@H](C1)C[C@H]1[C@@]3([C@@H]2[C@H](O)C(=O)[C@]2([C@]3(O)CC[C@@H]2C2=CC(=O)OC2)C)O1)C)O
InChI	1/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-17,19,21-22,24,32,34-35H,4-6,8-11H2,1-3H3
InChI_3D	1S/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-17,19,21-22,24,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1
AuxInfo	1/0/N:27,29,28,8,9,7,1,10,11,12,6,20,2,15,13,17,19,4,18,3,14,16,5,21,24,22,26,25,23,31,30,38,32,40,39,33,37,34,35,36/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s4;;s8;;;;s2s8;s5;s10s11;s14;s10;s11;s12s17;s7;;s5s13;s4s21;s12s15s16;s16s18;s9s22s25;s20;s22;s24;d3;d4;d5;s3s6;s17s21;s19s23;s18s25;s20s21;s14;s23;s26;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s38;s39;s40;/rC:;1.0015,0,0;-.3065,.9518,0;8.2486,-5.2184,0;3.3253,-1.3764,0;1.3133,.9518,0;8.8354,-6.0281,0;.7217,-1.3087,0;.9284,-2.2871,0;4.27,-5.6317,0;2.6886,-4.9253,0;5.0857,-3.8056,0;1.5883,-.8097,0;3.9121,-2.1861,0;3.6832,-4.822,0;3.5043,-3.0992,0;5.2647,-5.5284,0;2.1018,-4.1156,0;5.6725,-4.6153,0;8.4276,-6.9412,0;6.8461,-6.2348,0;2.3306,-1.4798,0;7.254,-5.3217,0;4.0911,-3.9089,0;2.5096,-3.2025,0;1.9228,-2.3928,0;8.3034,-8.6868,0;2.8734,.1839,0;3.0964,-4.0123,0;-1.2577,1.2604,0;8.6565,-4.3053,0;3.7331,-.4634,0;.5008,1.5426,0;5.8515,-6.3381,0;6.6672,-4.512,0;1.515,-3.3059,0;7.433,-7.0445,0;4.6076,-1.4676,0;7.6618,-4.4087,0;2.9175,-2.2895,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;9.1832,-5.6689,0;9.2496,-6.3082,0;.246,-1.4626,0;.5189,-.8517,0;.9278,-2.7871,0;.4311,-2.3387,0;4.4073,-6.1125,0;3.8204,-5.8504,0;2.8258,-5.4061,0;2.2389,-5.144,0;4.9485,-3.3248,0;5.5354,-3.587,0;1.9603,-.4756,0;4.3263,-2.4662,0;4.1806,-4.7703,0;4.0016,-3.0475,0;5.762,-5.4767,0;1.6969,-4.409,0;5.1752,-4.667,0;8.9126,-7.0627,0;6.6422,-6.6913,0;8.8022,-8.7222,0;7.8047,-8.6513,0;8.2679,-9.1855,0;2.3981,.339,0;3.3488,.0289,0;3.0285,.6593,0;3.1481,-4.5096,0;3.0448,-3.5149,0;2.5991,-4.0639,0;5.0926,-1.5892,0;7.3684,-4.0038,0;3.1214,-1.833,0;
Duplicates	ChEBI6345
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6345.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6345.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6345.sdf