CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181778_s0 (97194)

Formula C₃₀H₄₀O₉

MW 544.64

InChIKey MRMHZWKIOFZZID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.74

logP 4.1181

PSA 124.8

MR 138.379

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.51021

PM7_Total_Energy_ev -6881.29025

PM7_Electronic_Energy_ev -75481.04988

PM7_Dipole_Debye 7.88936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 479.37

PM7_COSMO_Volue_cubic_ang 653.76

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 9.746

PM7_Global_Hardness_ev 4.873

PM7_Global_Softness_ev 0.20521239482864764

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.21825

PM7_Electrophilicity_ev 2.263678329571106

OPENEYE_Name [(1~{R},2~{R},4~{S},7~{R},8~{R},11~{R},12~{R},13~{S},15~{R},17~{R},19~{S})-13-acetoxy-7-(3-furyl)-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecan-15-yl] acetate

SMILES c1cocc1C2C3(CCC4C5(C(CC(C4(C36C(O6)C(=O)O2)C)O)C(C(CC5OC(=O)C)OC(=O)C)(C)C)C)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@H](OC(=O)C)C([C@@H]2[C@]1(C)[C@H]1CC[C@]3([C@]4([C@]1([C@H](C2)O)C)O[C@@H]4C(=O)O[C@@H]3c1ccoc1)C)(C)C

InChI 1/C30H40O9/c1-15(31)36-21-13-22(37-16(2)32)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)20(33)12-19(28)26(21,3)4/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3

InChI_3D 1S/C30H40O9/c1-15(31)36-21-13-22(37-16(2)32)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)20(33)12-19(28)26(21,3)4/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29-,30-/m1/s1

AuxInfo 1/0/N:25,24,29,30,26,27,28,8,1,9,2,10,11,3,7,6,4,14,15,16,18,17,12,13,5,23,19,20,21,22,33,32,37,31,34,39,38,35,36/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s8;;;s4;s5;s8;s10;s10;s11;s11;s9s12;s14s15s17;s14s16;s13s19s21;s15s18;s6;s7;s19;s20;s21;s23;s23;d5;d6;d7;s2s3;s5s12;s13s22;s16;s6s17;s7s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s37;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.2538,-.3343,0;-.4115,-5.5797,0;4.6139,-8.5571,0;1.4417,-3.4514,0;1.1673,-2.4898,0;4.3517,-4.1807,0;2.2652,-6.3362,0;1.5883,-.8097,0;3.5283,-1.2959,0;2.4117,-3.6945,0;3.6562,-4.8992,0;4.0773,-3.2191,0;1.9907,-5.3746,0;3.2352,-6.5793,0;1.8628,-1.7713,0;2.6862,-4.6561,0;3.1073,-2.976,0;2.8328,-2.0144,0;3.9307,-5.8608,0;-1.3108,-6.0169,0;5.4422,-9.1173,0;2.5583,-1.0528,0;3.3817,-3.9376,0;2.1373,-2.7329,0;5.5045,-5.0955,0;4.5175,-6.6705,0;3.9494,.3842,0;-.3405,-4.5822,0;3.7145,-8.9944,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;5.8179,-3.0383,0;.4169,-6.1399,0;4.6848,-7.5596,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;4.8014,-3.962,0;4.6452,-4.5856,0;2.2297,-6.8349,0;1.7678,-6.3879,0;1.1386,-1.0284,0;4.0091,-1.1587,0;2.064,-4.0538,0;3.3085,-5.2584,0;4.1127,-2.7204,0;1.6973,-4.9697,0;3.0313,-7.0358,0;-1.5294,-5.5673,0;-1.0922,-6.4666,0;-1.7605,-6.2356,0;5.1621,-9.5315,0;5.7223,-8.7031,0;5.8564,-9.3974,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;3.0225,-3.5898,0;3.7295,-3.5783,0;3.741,-4.2854,0;2.2588,-2.2479,0;2.0157,-3.2179,0;1.6523,-2.6114,0;5.2859,-4.6459,0;5.7232,-5.5452,0;5.9542,-4.8769,0;4.9224,-6.3771,0;4.1126,-6.9639,0;4.8109,-7.0754,0;6.0218,-2.5817,0;

Duplicates ChEBI181778_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181778_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181778_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181778_s0.sdf

Formula	C₃₀H₄₀O₉
MW	544.64
InChIKey	MRMHZWKIOFZZID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.74
logP	4.1181
PSA	124.8
MR	138.379
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.51021
PM7_Total_Energy_ev	-6881.29025
PM7_Electronic_Energy_ev	-75481.04988
PM7_Dipole_Debye	7.88936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	479.37
PM7_COSMO_Volue_cubic_ang	653.76
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	9.746
PM7_Global_Hardness_ev	4.873
PM7_Global_Softness_ev	0.20521239482864764
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.21825
PM7_Electrophilicity_ev	2.263678329571106
OPENEYE_Name	[(1~{R},2~{R},4~{S},7~{R},8~{R},11~{R},12~{R},13~{S},15~{R},17~{R},19~{S})-13-acetoxy-7-(3-furyl)-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecan-15-yl] acetate
SMILES	c1cocc1C2C3(CCC4C5(C(CC(C4(C36C(O6)C(=O)O2)C)O)C(C(CC5OC(=O)C)OC(=O)C)(C)C)C)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H](OC(=O)C)C([C@@H]2[C@]1(C)[C@H]1CC[C@]3([C@]4([C@]1([C@H](C2)O)C)O[C@@H]4C(=O)O[C@@H]3c1ccoc1)C)(C)C
InChI	1/C30H40O9/c1-15(31)36-21-13-22(37-16(2)32)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)20(33)12-19(28)26(21,3)4/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3
InChI_3D	1S/C30H40O9/c1-15(31)36-21-13-22(37-16(2)32)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)20(33)12-19(28)26(21,3)4/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29-,30-/m1/s1
AuxInfo	1/0/N:25,24,29,30,26,27,28,8,1,9,2,10,11,3,7,6,4,14,15,16,18,17,12,13,5,23,19,20,21,22,33,32,37,31,34,39,38,35,36/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s8;;;s4;s5;s8;s10;s10;s11;s11;s9s12;s14s15s17;s14s16;s13s19s21;s15s18;s6;s7;s19;s20;s21;s23;s23;d5;d6;d7;s2s3;s5s12;s13s22;s16;s6s17;s7s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s37;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.2538,-.3343,0;-.4115,-5.5797,0;4.6139,-8.5571,0;1.4417,-3.4514,0;1.1673,-2.4898,0;4.3517,-4.1807,0;2.2652,-6.3362,0;1.5883,-.8097,0;3.5283,-1.2959,0;2.4117,-3.6945,0;3.6562,-4.8992,0;4.0773,-3.2191,0;1.9907,-5.3746,0;3.2352,-6.5793,0;1.8628,-1.7713,0;2.6862,-4.6561,0;3.1073,-2.976,0;2.8328,-2.0144,0;3.9307,-5.8608,0;-1.3108,-6.0169,0;5.4422,-9.1173,0;2.5583,-1.0528,0;3.3817,-3.9376,0;2.1373,-2.7329,0;5.5045,-5.0955,0;4.5175,-6.6705,0;3.9494,.3842,0;-.3405,-4.5822,0;3.7145,-8.9944,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;5.8179,-3.0383,0;.4169,-6.1399,0;4.6848,-7.5596,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;4.8014,-3.962,0;4.6452,-4.5856,0;2.2297,-6.8349,0;1.7678,-6.3879,0;1.1386,-1.0284,0;4.0091,-1.1587,0;2.064,-4.0538,0;3.3085,-5.2584,0;4.1127,-2.7204,0;1.6973,-4.9697,0;3.0313,-7.0358,0;-1.5294,-5.5673,0;-1.0922,-6.4666,0;-1.7605,-6.2356,0;5.1621,-9.5315,0;5.7223,-8.7031,0;5.8564,-9.3974,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;3.0225,-3.5898,0;3.7295,-3.5783,0;3.741,-4.2854,0;2.2588,-2.2479,0;2.0157,-3.2179,0;1.6523,-2.6114,0;5.2859,-4.6459,0;5.7232,-5.5452,0;5.9542,-4.8769,0;4.9224,-6.3771,0;4.1126,-6.9639,0;4.8109,-7.0754,0;6.0218,-2.5817,0;
Duplicates	ChEBI181778_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181778_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181778_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181778_s0.sdf