CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186246_s0 (100792)

Formula C₄₂H₆₆O₁₅

MW 810.97

InChIKey XSSCNYMOFYTAGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 129

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.17

logP 1.4842

PSA 231.13

MR 202.777

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -662.95022

PM7_Total_Energy_ev -10479.71327

PM7_Electronic_Energy_ev -138272.79338

PM7_Dipole_Debye 5.35173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev 0.261

PM7_COSMO_Area_square_ang 704.69

PM7_COSMO_Volue_cubic_ang 983.58

PM7_Electron_Affinity_ev -0.261

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 9.749

PM7_Global_Hardness_ev 4.8745

PM7_Global_Softness_ev 0.20514924607652066

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -1.218625

PM7_Electrophilicity_ev 2.1832374858959893

OPENEYE_Name (1~{R},2~{S},5~{S},6~{R},9~{S},10~{R},13~{S},14~{R},17~{S},19~{R})-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-enyl)-17-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-4,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-3,8-dione

SMILES C1(=O)C2C3CCC4C5(CCC(C(C5CCC4(C3(C(=O)OC2(C(O1)CC=C(C)C)CO)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)O)O)O)C

Canonical_SMILES OC[C@]12OC(=O)[C@]3([C@@H]([C@@H]2C(=O)O[C@@H]1CC=C(C)C)CC[C@@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C

InChI 1/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3

InChI_3D 1S/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41+,42-/m0/s1

AuxInfo 1/0/N:32,33,34,38,39,36,37,35,3,5,6,40,7,8,10,9,41,42,4,22,12,23,14,13,15,24,11,18,19,16,17,21,20,1,26,25,2,30,28,29,27,31,55,51,52,49,50,54,53,43,44,57,47,48,45,56,46/E:(1,2)(4,5)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;s5;;;s7;s8;s1;s5s11;s6;s7;s8;;;s16;s17;s17;s16;s18;s19;;s20;s21;s2s12;s10s13s14;s9s13s27;s14s15;s11s24;s4;s4;s22;s27;s28;s29;s30;s30;s3s24;s23;s31;d1;d2;s1s24;s2s31;s22s26;s23s25;s16;s17;s18;s19;s20;s21;s42;s15s25;s26s41;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;/rC:9.8494,3.1132,0;9.6356,6.0909,0;13.6333,2.5546,0;13.6353,1.5546,0;7.9075,4.0875,0;7.0405,4.5858,0;7.0346,7.5858,0;4.4395,6.0807,0;7.9016,7.0875,0;5.3065,5.5824,0;9.6395,4.0909,0;8.7725,4.5892,0;7.0385,5.5858,0;6.1695,7.0841,0;4.4375,7.0807,0;;.8369,6.1393,0;-.8675,.4975,0;1.1743,5.198,0;1.479,6.906,0;.8675,.4975,0;-.8675,1.5027,0;2.1639,5.0215,0;11.249,3.925,0;2.4686,6.7295,0;.8675,1.5027,0;8.7706,5.5892,0;6.1715,6.0841,0;7.9036,6.0875,0;5.3025,7.5824,0;10.5046,4.5926,0;14.5023,1.0564,0;12.7702,1.0529,0;-1.4725,3.1448,0;9.6376,5.0909,0;7.0366,6.5858,0;9.4174,6.9655,0;6.4248,8.9252,0;4.175,8.9208,0;12.7663,3.0529,0;1.5589,3.3794,0;12.1019,5.3076,0;9.1817,2.3687,0;9.6336,7.0909,0;10.8441,3.0106,0;10.5026,5.5926,0;0,2.0104,0;2.8161,5.7864,0;1.1236,-1.3417,0;-.2866,7.4811,0;-1.4629,-1.1481,0;-.5502,4.9008,0;2.0792,8.5499,0;2.5912,.7997,0;13.0146,5.7161,0;3.453,6.9051,0;1.2132,2.441,0;14.0658,2.8055,0;7.5869,3.7039,0;8.2296,3.7051,0;6.5479,4.6717,0;6.8704,4.1156,0;7.3552,7.9695,0;6.7124,7.9682,0;3.9469,6.1665,0;4.2694,5.6105,0;8.3942,7.0016,0;8.0717,7.5577,0;4.9858,5.1987,0;5.6286,5.2,0;9.2356,3.7962,0;8.339,4.8384,0;7.472,5.3367,0;5.737,6.8332,0;4.2656,7.5502,0;-.321,-.3833,0;.4031,5.8906,0;-1.36,.5838,0;1.1729,4.698,0;1.046,7.156,0;1.0376,.0273,0;-1.3597,1.4149,0;2.5955,4.7689,0;11.5421,4.33,0;2.4686,7.2295,0;1.3597,1.4149,0;14.2531,.6228,0;14.7514,1.4899,0;14.9358,.8072,0;13.0211,.6204,0;12.5194,1.4855,0;12.3377,.8021,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;9.3884,4.6574,0;9.8867,5.5244,0;10.0711,4.8418,0;7.2874,6.1533,0;6.7857,7.0183,0;7.4691,6.8367,0;9.6682,6.533,0;9.1665,7.398,0;9.8499,7.2163,0;6.8084,8.6045,0;6.0411,9.2458,0;6.7454,9.3088,0;3.7926,8.5986,0;4.5574,9.2429,0;3.8529,9.3031,0;13.0155,3.4864,0;12.5172,2.6194,0;1.0898,3.5522,0;2.0281,3.2065,0;12.3061,4.8512,0;11.8976,5.7639,0;.9521,-1.8113,0;-.7791,7.3947,0;-1.9551,-1.2359,0;-.7231,4.4316,0;1.7582,8.9332,0;2.9122,.4164,0;13.4197,5.423,0;

Duplicates ChEBI186246_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186246_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186246_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186246_s0.sdf

Formula	C₄₂H₆₆O₁₅
MW	810.97
InChIKey	XSSCNYMOFYTAGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	129
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.17
logP	1.4842
PSA	231.13
MR	202.777
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-662.95022
PM7_Total_Energy_ev	-10479.71327
PM7_Electronic_Energy_ev	-138272.79338
PM7_Dipole_Debye	5.35173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	0.261
PM7_COSMO_Area_square_ang	704.69
PM7_COSMO_Volue_cubic_ang	983.58
PM7_Electron_Affinity_ev	-0.261
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	9.749
PM7_Global_Hardness_ev	4.8745
PM7_Global_Softness_ev	0.20514924607652066
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-1.218625
PM7_Electrophilicity_ev	2.1832374858959893
OPENEYE_Name	(1~{R},2~{S},5~{S},6~{R},9~{S},10~{R},13~{S},14~{R},17~{S},19~{R})-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-enyl)-17-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-4,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-3,8-dione
SMILES	C1(=O)C2C3CCC4C5(CCC(C(C5CCC4(C3(C(=O)OC2(C(O1)CC=C(C)C)CO)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)O)O)O)C
Canonical_SMILES	OC[C@]12OC(=O)[C@]3([C@@H]([C@@H]2C(=O)O[C@@H]1CC=C(C)C)CC[C@@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3
InChI_3D	1S/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41+,42-/m0/s1
AuxInfo	1/0/N:32,33,34,38,39,36,37,35,3,5,6,40,7,8,10,9,41,42,4,22,12,23,14,13,15,24,11,18,19,16,17,21,20,1,26,25,2,30,28,29,27,31,55,51,52,49,50,54,53,43,44,57,47,48,45,56,46/E:(1,2)(4,5)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;s5;;;s7;s8;s1;s5s11;s6;s7;s8;;;s16;s17;s17;s16;s18;s19;;s20;s21;s2s12;s10s13s14;s9s13s27;s14s15;s11s24;s4;s4;s22;s27;s28;s29;s30;s30;s3s24;s23;s31;d1;d2;s1s24;s2s31;s22s26;s23s25;s16;s17;s18;s19;s20;s21;s42;s15s25;s26s41;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;/rC:9.8494,3.1132,0;9.6356,6.0909,0;13.6333,2.5546,0;13.6353,1.5546,0;7.9075,4.0875,0;7.0405,4.5858,0;7.0346,7.5858,0;4.4395,6.0807,0;7.9016,7.0875,0;5.3065,5.5824,0;9.6395,4.0909,0;8.7725,4.5892,0;7.0385,5.5858,0;6.1695,7.0841,0;4.4375,7.0807,0;;.8369,6.1393,0;-.8675,.4975,0;1.1743,5.198,0;1.479,6.906,0;.8675,.4975,0;-.8675,1.5027,0;2.1639,5.0215,0;11.249,3.925,0;2.4686,6.7295,0;.8675,1.5027,0;8.7706,5.5892,0;6.1715,6.0841,0;7.9036,6.0875,0;5.3025,7.5824,0;10.5046,4.5926,0;14.5023,1.0564,0;12.7702,1.0529,0;-1.4725,3.1448,0;9.6376,5.0909,0;7.0366,6.5858,0;9.4174,6.9655,0;6.4248,8.9252,0;4.175,8.9208,0;12.7663,3.0529,0;1.5589,3.3794,0;12.1019,5.3076,0;9.1817,2.3687,0;9.6336,7.0909,0;10.8441,3.0106,0;10.5026,5.5926,0;0,2.0104,0;2.8161,5.7864,0;1.1236,-1.3417,0;-.2866,7.4811,0;-1.4629,-1.1481,0;-.5502,4.9008,0;2.0792,8.5499,0;2.5912,.7997,0;13.0146,5.7161,0;3.453,6.9051,0;1.2132,2.441,0;14.0658,2.8055,0;7.5869,3.7039,0;8.2296,3.7051,0;6.5479,4.6717,0;6.8704,4.1156,0;7.3552,7.9695,0;6.7124,7.9682,0;3.9469,6.1665,0;4.2694,5.6105,0;8.3942,7.0016,0;8.0717,7.5577,0;4.9858,5.1987,0;5.6286,5.2,0;9.2356,3.7962,0;8.339,4.8384,0;7.472,5.3367,0;5.737,6.8332,0;4.2656,7.5502,0;-.321,-.3833,0;.4031,5.8906,0;-1.36,.5838,0;1.1729,4.698,0;1.046,7.156,0;1.0376,.0273,0;-1.3597,1.4149,0;2.5955,4.7689,0;11.5421,4.33,0;2.4686,7.2295,0;1.3597,1.4149,0;14.2531,.6228,0;14.7514,1.4899,0;14.9358,.8072,0;13.0211,.6204,0;12.5194,1.4855,0;12.3377,.8021,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;9.3884,4.6574,0;9.8867,5.5244,0;10.0711,4.8418,0;7.2874,6.1533,0;6.7857,7.0183,0;7.4691,6.8367,0;9.6682,6.533,0;9.1665,7.398,0;9.8499,7.2163,0;6.8084,8.6045,0;6.0411,9.2458,0;6.7454,9.3088,0;3.7926,8.5986,0;4.5574,9.2429,0;3.8529,9.3031,0;13.0155,3.4864,0;12.5172,2.6194,0;1.0898,3.5522,0;2.0281,3.2065,0;12.3061,4.8512,0;11.8976,5.7639,0;.9521,-1.8113,0;-.7791,7.3947,0;-1.9551,-1.2359,0;-.7231,4.4316,0;1.7582,8.9332,0;2.9122,.4164,0;13.4197,5.423,0;
Duplicates	ChEBI186246_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186246_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186246_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186246_s0.sdf