CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181905_s0 (97270)

Formula C₃₂H₄₂O₁₀

MW 586.68

InChIKey ODLCLZLDYDHRGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.44

logP 4.6889

PSA 130.87

MR 148.116

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.10014

PM7_Total_Energy_ev -7449.61547

PM7_Electronic_Energy_ev -84583.53838

PM7_Dipole_Debye 5.39494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev 0.104

PM7_COSMO_Area_square_ang 515.16

PM7_COSMO_Volue_cubic_ang 705.19

PM7_Electron_Affinity_ev -0.104

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 9.744

PM7_Global_Hardness_ev 4.872

PM7_Global_Softness_ev 0.20525451559934318

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -1.218

PM7_Electrophilicity_ev 2.333110016420361

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

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

Canonical_SMILES CC(=O)O[C@H]1C[C@@H]2C(C)(C)[C@H](OC(=O)C)C[C@@H]([C@]2([C@@H]2[C@@]1(C)[C@@]13O[C@@H]1C(=O)O[C@@H]([C@]3(CC2)C)c1ccoc1)C)OC(=O)C

InChI 1/C32H42O10/c1-16(33)38-22-14-23(39-17(2)34)30(7)20-9-11-29(6)25(19-10-12-37-15-19)41-27(36)26-32(29,42-26)31(20,8)24(40-18(3)35)13-21(30)28(22,4)5/h10,12,15,20-26H,9,11,13-14H2,1-8H3

InChI_3D 1S/C32H42O10/c1-16(33)38-22-14-23(39-17(2)34)30(7)20-9-11-29(6)25(19-10-12-37-15-19)41-27(36)26-32(29,42-26)31(20,8)24(40-18(3)35)13-21(30)28(22,4)5/h10,12,15,20-26H,9,11,13-14H2,1-8H3/t20-,21-,22-,23+,24+,25-,26-,29-,30+,31-,32-/m1/s1

AuxInfo 1/0/N:27,26,25,31,32,28,29,30,9,1,10,2,11,12,3,8,7,6,4,15,16,19,18,17,13,14,5,24,20,21,22,23,36,35,34,33,37,42,41,40,38,39/E:(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;;s9;;;s4;s5;s9;s11;s11;s12;s12;s10s13;s15s16s18;s15s17;s14s20s22;s16s19;s6;s7;s8;s20;s21;s22;s24;s24;d5;d6;d7;d8;s2s3;s5s13;s14s23;s6s17;s7s18;s8s19;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.2538,-.3343,0;5.0476,-1.7843,0;-.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;5.1185,-.7869,0;-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;5.8759,-2.3445,0;-.3405,-4.5822,0;3.7145,-8.9944,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;4.1482,-2.2216,0;.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;4.5746,-3.1674,0;1.6973,-4.9697,0;3.0313,-7.0358,0;5.6172,-.8223,0;4.6198,-.7514,0;5.154,-.2881,0;-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;

Duplicates ChEBI181905_s0;ChEBI184061

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181905_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181905_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181905_s0.sdf

Formula	C₃₂H₄₂O₁₀
MW	586.68
InChIKey	ODLCLZLDYDHRGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.44
logP	4.6889
PSA	130.87
MR	148.116
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.10014
PM7_Total_Energy_ev	-7449.61547
PM7_Electronic_Energy_ev	-84583.53838
PM7_Dipole_Debye	5.39494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	0.104
PM7_COSMO_Area_square_ang	515.16
PM7_COSMO_Volue_cubic_ang	705.19
PM7_Electron_Affinity_ev	-0.104
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	9.744
PM7_Global_Hardness_ev	4.872
PM7_Global_Softness_ev	0.20525451559934318
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-1.218
PM7_Electrophilicity_ev	2.333110016420361
OPENEYE_Name	[(1~{R},2~{R},4~{S},7~{R},8~{R},11~{R},12~{R},13~{S},15~{R},17~{R},19~{S})-13,15-diacetoxy-7-(3-furyl)-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecan-19-yl] acetate
SMILES	c1cocc1C2C3(CCC4C5(C(CC(C4(C36C(O6)C(=O)O2)C)OC(=O)C)C(C(CC5OC(=O)C)OC(=O)C)(C)C)C)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H]2C(C)(C)[C@H](OC(=O)C)C[C@@H]([C@]2([C@@H]2[C@@]1(C)[C@@]13O[C@@H]1C(=O)O[C@@H]([C@]3(CC2)C)c1ccoc1)C)OC(=O)C
InChI	1/C32H42O10/c1-16(33)38-22-14-23(39-17(2)34)30(7)20-9-11-29(6)25(19-10-12-37-15-19)41-27(36)26-32(29,42-26)31(20,8)24(40-18(3)35)13-21(30)28(22,4)5/h10,12,15,20-26H,9,11,13-14H2,1-8H3
InChI_3D	1S/C32H42O10/c1-16(33)38-22-14-23(39-17(2)34)30(7)20-9-11-29(6)25(19-10-12-37-15-19)41-27(36)26-32(29,42-26)31(20,8)24(40-18(3)35)13-21(30)28(22,4)5/h10,12,15,20-26H,9,11,13-14H2,1-8H3/t20-,21-,22-,23+,24+,25-,26-,29-,30+,31-,32-/m1/s1
AuxInfo	1/0/N:27,26,25,31,32,28,29,30,9,1,10,2,11,12,3,8,7,6,4,15,16,19,18,17,13,14,5,24,20,21,22,23,36,35,34,33,37,42,41,40,38,39/E:(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;;s9;;;s4;s5;s9;s11;s11;s12;s12;s10s13;s15s16s18;s15s17;s14s20s22;s16s19;s6;s7;s8;s20;s21;s22;s24;s24;d5;d6;d7;d8;s2s3;s5s13;s14s23;s6s17;s7s18;s8s19;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.2538,-.3343,0;5.0476,-1.7843,0;-.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;5.1185,-.7869,0;-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;5.8759,-2.3445,0;-.3405,-4.5822,0;3.7145,-8.9944,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;4.1482,-2.2216,0;.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;4.5746,-3.1674,0;1.6973,-4.9697,0;3.0313,-7.0358,0;5.6172,-.8223,0;4.6198,-.7514,0;5.154,-.2881,0;-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;
Duplicates	ChEBI181905_s0;ChEBI184061
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181905_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181905_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181905_s0.sdf