CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192461 (106060)

Formula C₃₀H₃₈O₁₁

MW 574.62

InChIKey NAHTXVIXCMUDLF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 85

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.29

logP 1.4661

PSA 165.26

MR 138.588

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.74864

PM7_Total_Energy_ev -7444.5855

PM7_Electronic_Energy_ev -82785.60759

PM7_Dipole_Debye 7.37003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev 0.505

PM7_COSMO_Area_square_ang 469.58

PM7_COSMO_Volue_cubic_ang 658.35

PM7_Electron_Affinity_ev -0.505

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 9.758

PM7_Global_Hardness_ev 4.879

PM7_Global_Softness_ev 0.20496003279360525

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -1.21975

PM7_Electrophilicity_ev 1.9606349661815945

OPENEYE_Name [(1~{S},2~{R},4~{R},5~{R},6~{S},8~{R},10~{S},11~{S},12~{R},14~{R},15~{R},16~{R},19~{S},21~{R})-4-acetoxy-6-(3-furyl)-12,16,19-trihydroxy-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)OC(=O)C)C)O3

Canonical_SMILES CC(=O)O[C@H]1C(=O)[C@@H]2[C@@]34CO[C@H]([C@]([C@@H]4C[C@H]([C@]2([C@@]24[C@]1(C)[C@@H](C[C@H]4O2)c1ccoc1)C)O)([C@@H](C[C@@H]3O)OC(=O)C)C)O

InChI 1/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3

InChI_3D 1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1

AuxInfo 1/0/N:27,26,30,28,29,1,2,8,9,10,3,11,7,6,4,12,15,17,18,19,16,5,13,14,20,24,22,23,21,25,33,32,37,38,31,39,34,35,41,40,36/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;;;;s4s8;s5;s5;s9;s8;s9;s10;s10;;s11s13s15s18;s12s14;s13s17;s15s19s20;s16s22s23;s6;s7;s22;s23;s24;d5;d6;d7;s2s3;s11s20;s16s25;s17;s18;s20;s6s14;s7s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s37;s38;s39;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.613,-4.0538,0;.2985,-3.1212,0;6.8068,-1.2392,0;2.7724,-.7488,0;4.1945,-4.7602,0;7.1784,-4.4502,0;3.6077,-3.9505,0;2.0284,-1.417,0;3.6077,-3.9505,0;2.0262,-3.2441,0;5.1891,-4.6569,0;3.6378,-1.2498,0;3.7866,-5.6733,0;6.7706,-5.3633,0;6.5916,-3.6405,0;5.0102,-2.9341,0;4.1945,-4.7602,0;2.434,-2.3311,0;4.3734,-6.483,0;5.597,-3.7439,0;3.4287,-2.2277,0;-.5298,-2.561,0;7.7768,-1.4823,0;.684,-2.3289,0;4.9603,-7.2927,0;6.1838,-4.5536,0;2.2052,-4.9669,0;.2276,-4.1187,0;6.5323,-.2776,0;.5008,1.5426,0;4.0155,-3.0375,0;4.3801,-1.9199,0;3.0911,-6.3918,0;8.4681,-5.7887,0;4.7357,-1.9725,0;1.1978,-2.6839,0;6.1113,-1.9577,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.4012,-.4138,0;3.0667,-.3446,0;3.7095,-4.6387,0;4.23,-4.2615,0;7.5262,-4.091,0;7.5926,-4.7303,0;3.2599,-4.3098,0;3.1935,-3.6704,0;1.5951,-1.6665,0;3.3143,-3.5456,0;1.6784,-3.6034,0;4.9852,-5.1134,0;3.9322,-.8457,0;3.3725,-5.3932,0;6.7351,-5.862,0;7.0413,-3.4219,0;5.4598,-2.7155,0;-.2497,-2.1468,0;-.8099,-2.9752,0;-.944,-2.2809,0;7.8983,-.9973,0;7.6553,-1.9673,0;8.2618,-1.6039,0;.6847,-1.8289,0;.6834,-2.8289,0;.1841,-2.3283,0;5.3651,-6.9993,0;4.5554,-7.5861,0;5.2537,-7.6976,0;5.7789,-4.847,0;6.5886,-4.2602,0;6.4772,-4.9584,0;2.6061,-6.2702,0;8.6053,-6.2695,0;5.0834,-1.6133,0;

Duplicates ChEBI192461

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192461.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192461.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192461.sdf

Formula	C₃₀H₃₈O₁₁
MW	574.62
InChIKey	NAHTXVIXCMUDLF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	85
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.29
logP	1.4661
PSA	165.26
MR	138.588
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.74864
PM7_Total_Energy_ev	-7444.5855
PM7_Electronic_Energy_ev	-82785.60759
PM7_Dipole_Debye	7.37003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	0.505
PM7_COSMO_Area_square_ang	469.58
PM7_COSMO_Volue_cubic_ang	658.35
PM7_Electron_Affinity_ev	-0.505
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	9.758
PM7_Global_Hardness_ev	4.879
PM7_Global_Softness_ev	0.20496003279360525
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-1.21975
PM7_Electrophilicity_ev	1.9606349661815945
OPENEYE_Name	[(1~{S},2~{R},4~{R},5~{R},6~{S},8~{R},10~{S},11~{S},12~{R},14~{R},15~{R},16~{R},19~{S},21~{R})-4-acetoxy-6-(3-furyl)-12,16,19-trihydroxy-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)OC(=O)C)C)O3
Canonical_SMILES	CC(=O)O[C@H]1C(=O)[C@@H]2[C@@]34CO[C@H]([C@]([C@@H]4C[C@H]([C@]2([C@@]24[C@]1(C)[C@@H](C[C@H]4O2)c1ccoc1)C)O)([C@@H](C[C@@H]3O)OC(=O)C)C)O
InChI	1/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3
InChI_3D	1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1
AuxInfo	1/0/N:27,26,30,28,29,1,2,8,9,10,3,11,7,6,4,12,15,17,18,19,16,5,13,14,20,24,22,23,21,25,33,32,37,38,31,39,34,35,41,40,36/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;;;;s4s8;s5;s5;s9;s8;s9;s10;s10;;s11s13s15s18;s12s14;s13s17;s15s19s20;s16s22s23;s6;s7;s22;s23;s24;d5;d6;d7;s2s3;s11s20;s16s25;s17;s18;s20;s6s14;s7s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s37;s38;s39;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.613,-4.0538,0;.2985,-3.1212,0;6.8068,-1.2392,0;2.7724,-.7488,0;4.1945,-4.7602,0;7.1784,-4.4502,0;3.6077,-3.9505,0;2.0284,-1.417,0;3.6077,-3.9505,0;2.0262,-3.2441,0;5.1891,-4.6569,0;3.6378,-1.2498,0;3.7866,-5.6733,0;6.7706,-5.3633,0;6.5916,-3.6405,0;5.0102,-2.9341,0;4.1945,-4.7602,0;2.434,-2.3311,0;4.3734,-6.483,0;5.597,-3.7439,0;3.4287,-2.2277,0;-.5298,-2.561,0;7.7768,-1.4823,0;.684,-2.3289,0;4.9603,-7.2927,0;6.1838,-4.5536,0;2.2052,-4.9669,0;.2276,-4.1187,0;6.5323,-.2776,0;.5008,1.5426,0;4.0155,-3.0375,0;4.3801,-1.9199,0;3.0911,-6.3918,0;8.4681,-5.7887,0;4.7357,-1.9725,0;1.1978,-2.6839,0;6.1113,-1.9577,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.4012,-.4138,0;3.0667,-.3446,0;3.7095,-4.6387,0;4.23,-4.2615,0;7.5262,-4.091,0;7.5926,-4.7303,0;3.2599,-4.3098,0;3.1935,-3.6704,0;1.5951,-1.6665,0;3.3143,-3.5456,0;1.6784,-3.6034,0;4.9852,-5.1134,0;3.9322,-.8457,0;3.3725,-5.3932,0;6.7351,-5.862,0;7.0413,-3.4219,0;5.4598,-2.7155,0;-.2497,-2.1468,0;-.8099,-2.9752,0;-.944,-2.2809,0;7.8983,-.9973,0;7.6553,-1.9673,0;8.2618,-1.6039,0;.6847,-1.8289,0;.6834,-2.8289,0;.1841,-2.3283,0;5.3651,-6.9993,0;4.5554,-7.5861,0;5.2537,-7.6976,0;5.7789,-4.847,0;6.5886,-4.2602,0;6.4772,-4.9584,0;2.6061,-6.2702,0;8.6053,-6.2695,0;5.0834,-1.6133,0;
Duplicates	ChEBI192461
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192461.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192461.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192461.sdf