CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185813 (100401)

Formula C₃₉H₆₄O₁₂

MW 724.93

InChIKey YEPVLSBVPOTXGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 119

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 16

ONatoms 12

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 3.26

logP 2.2382

PSA 198.76

MR 190.969

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.14088

PM7_Total_Energy_ev -9197.83118

PM7_Electronic_Energy_ev -105830.03546

PM7_Dipole_Debye 8.89976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.169

PM7_LUMO_Energy_ev 0.416

PM7_COSMO_Area_square_ang 718.43

PM7_COSMO_Volue_cubic_ang 916.8

PM7_Electron_Affinity_ev -0.416

PM7_Ionization_Energy_ev 8.169

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -3.8765

PM7_Electronigativity_ev 3.8765

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 1.7504079499126384

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(1~{R},3~{Z},5~{S})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylene-cyclohexoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)C)C)CC(CC1O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2C[C@H](O)C(=C)/C(=CC=C3/CCC[C@]4([C@H]3CC[C@@H]4[C@@H](CCCC(C)C)C)C)/C2)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C39H64O12/c1-20(2)8-6-9-21(3)26-13-14-27-23(10-7-15-39(26,27)5)11-12-24-16-25(17-28(42)22(24)4)48-37-35(47)33(45)36(30(19-41)50-37)51-38-34(46)32(44)31(43)29(18-40)49-38/h11-12,20-21,25-38,40-47H,4,6-10,13-19H2,1-3,5H3

InChI_3D 1S/C39H64O12/c1-20(2)8-6-9-21(3)26-13-14-27-23(10-7-15-39(26,27)5)11-12-24-16-25(17-28(42)22(24)4)48-37-35(47)33(45)36(30(19-41)50-37)51-38-34(46)32(44)31(43)29(18-40)49-38/h11-12,20-21,25-38,40-47H,4,6-10,13-19H2,1-3,5H3/b23-11+,24-12-/t21-,25-,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-,36-,37-,38+,39-/m1/s1

AuxInfo 1/0/N:31,32,30,4,29,35,9,37,36,8,6,5,11,10,12,7,13,33,34,39,38,1,3,2,17,16,15,14,24,25,20,18,19,22,23,21,27,26,28,48,49,42,45,43,44,46,47,50,40,41,51/E:(1,2)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;;;s18;s19;s18;s19;s20;s21;s22;s23;s12s15s16;s28;;;;s24;s25;;s35;s35;s16s30s36;s31s32s37;s24s26;s25s27;s14;s18;s19;s20;s22;s23;s33;s34;s17s27;s21s26;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s42;s43;s44;s45;s46;s47;s48;s49;/rC:3.8157,9.5609,0;3.8185,8.5609,0;5.5534,6.5633,0;4.6817,10.0608,0;4.6853,8.0621,0;4.6867,7.0621,0;2.948,8.0583,0;5.5515,5.5626,0;6.423,5.0605,0;6.6255,8.0528,0;7.6271,8.1589,0;7.2964,5.559,0;2.0805,9.5609,0;2.9511,10.0634,0;6.4171,7.0675,0;8.0373,7.2393,0;2.0746,8.5557,0;;.8342,4.2616,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;.4914,5.201,0;-.8675,1.5027,0;2.4659,4.8519,0;.8675,1.5027,0;1.139,5.9698,0;7.2897,6.5647,0;7.1842,7.5591,0;9.6558,5.016,0;11.7126,8.9871,0;13.1096,8.7672,0;-2.5903,1.1954,0;3.5854,3.5068,0;10.6842,7.0016,0;9.8757,6.413,0;11.4927,7.5901,0;9.0673,5.8245,0;12.3011,8.1787,0;0,2.0104,0;2.1296,5.7991,0;1.8275,11.4051,0;1.1236,-1.3417,0;-.1507,4.089,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.6321,6.5428,0;-3.5748,1.0198,0;4.2252,2.7383,0;1.4792,6.9101,0;1.2132,2.441,0;4.6817,10.5608,0;5.1147,9.8108,0;5.1179,8.3127,0;4.254,6.8115,0;3.2701,7.6759,0;2.6281,7.674,0;5.0592,5.65,0;5.3804,5.0928,0;6.1011,4.6778,0;6.7432,4.6765,0;6.6251,8.5528,0;6.1282,8.1046,0;8.1025,8.3138,0;7.5227,8.6479,0;7.4669,5.089,0;7.7885,5.6472,0;1.5878,9.476,0;1.9105,10.031,0;3.2732,10.4458,0;6.4185,6.5675,0;8.4701,7.4896,0;1.5823,8.6435,0;-.321,-.3833,0;.8328,3.7616,0;-1.36,.5838,0;2.2505,3.8319,0;1.0376,.0273,0;.0583,4.9511,0;-1.0404,1.9719,0;2.9004,5.0993,0;1.3597,1.4149,0;.706,6.2198,0;7.6814,7.6118,0;6.687,7.5063,0;7.1315,8.0563,0;9.2516,4.7217,0;10.0601,5.3103,0;9.9501,4.6118,0;11.3084,8.6929,0;12.1168,9.2814,0;11.4183,9.3914,0;12.8153,9.1714,0;13.4039,8.363,0;13.5138,9.0615,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.2011,3.187,0;3.9697,3.8267,0;10.3899,7.4058,0;10.9785,6.5973,0;9.5815,6.8172,0;10.17,6.0088,0;11.1984,7.9943,0;11.7869,7.1859,0;8.6631,5.5302,0;12.5954,7.7744,0;1.999,11.8748,0;.9521,-1.8113,0;-.3222,3.6193,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.1246,6.4564,0;-3.7449,.5497,0;4.0523,2.2691,0;

Duplicates ChEBI185813

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185813.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185813.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185813.sdf

Formula	C₃₉H₆₄O₁₂
MW	724.93
InChIKey	YEPVLSBVPOTXGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	119
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	16
ONatoms	12
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	3.26
logP	2.2382
PSA	198.76
MR	190.969
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.14088
PM7_Total_Energy_ev	-9197.83118
PM7_Electronic_Energy_ev	-105830.03546
PM7_Dipole_Debye	8.89976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.169
PM7_LUMO_Energy_ev	0.416
PM7_COSMO_Area_square_ang	718.43
PM7_COSMO_Volue_cubic_ang	916.8
PM7_Electron_Affinity_ev	-0.416
PM7_Ionization_Energy_ev	8.169
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-3.8765
PM7_Electronigativity_ev	3.8765
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	1.7504079499126384
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(1~{R},3~{Z},5~{S})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylene-cyclohexoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)C)C)CC(CC1O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2C[C@H](O)C(=C)/C(=CC=C3/CCC[C@]4([C@H]3CC[C@@H]4[C@@H](CCCC(C)C)C)C)/C2)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C39H64O12/c1-20(2)8-6-9-21(3)26-13-14-27-23(10-7-15-39(26,27)5)11-12-24-16-25(17-28(42)22(24)4)48-37-35(47)33(45)36(30(19-41)50-37)51-38-34(46)32(44)31(43)29(18-40)49-38/h11-12,20-21,25-38,40-47H,4,6-10,13-19H2,1-3,5H3
InChI_3D	1S/C39H64O12/c1-20(2)8-6-9-21(3)26-13-14-27-23(10-7-15-39(26,27)5)11-12-24-16-25(17-28(42)22(24)4)48-37-35(47)33(45)36(30(19-41)50-37)51-38-34(46)32(44)31(43)29(18-40)49-38/h11-12,20-21,25-38,40-47H,4,6-10,13-19H2,1-3,5H3/b23-11+,24-12-/t21-,25-,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-,36-,37-,38+,39-/m1/s1
AuxInfo	1/0/N:31,32,30,4,29,35,9,37,36,8,6,5,11,10,12,7,13,33,34,39,38,1,3,2,17,16,15,14,24,25,20,18,19,22,23,21,27,26,28,48,49,42,45,43,44,46,47,50,40,41,51/E:(1,2)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;;;s18;s19;s18;s19;s20;s21;s22;s23;s12s15s16;s28;;;;s24;s25;;s35;s35;s16s30s36;s31s32s37;s24s26;s25s27;s14;s18;s19;s20;s22;s23;s33;s34;s17s27;s21s26;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s42;s43;s44;s45;s46;s47;s48;s49;/rC:3.8157,9.5609,0;3.8185,8.5609,0;5.5534,6.5633,0;4.6817,10.0608,0;4.6853,8.0621,0;4.6867,7.0621,0;2.948,8.0583,0;5.5515,5.5626,0;6.423,5.0605,0;6.6255,8.0528,0;7.6271,8.1589,0;7.2964,5.559,0;2.0805,9.5609,0;2.9511,10.0634,0;6.4171,7.0675,0;8.0373,7.2393,0;2.0746,8.5557,0;;.8342,4.2616,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;.4914,5.201,0;-.8675,1.5027,0;2.4659,4.8519,0;.8675,1.5027,0;1.139,5.9698,0;7.2897,6.5647,0;7.1842,7.5591,0;9.6558,5.016,0;11.7126,8.9871,0;13.1096,8.7672,0;-2.5903,1.1954,0;3.5854,3.5068,0;10.6842,7.0016,0;9.8757,6.413,0;11.4927,7.5901,0;9.0673,5.8245,0;12.3011,8.1787,0;0,2.0104,0;2.1296,5.7991,0;1.8275,11.4051,0;1.1236,-1.3417,0;-.1507,4.089,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.6321,6.5428,0;-3.5748,1.0198,0;4.2252,2.7383,0;1.4792,6.9101,0;1.2132,2.441,0;4.6817,10.5608,0;5.1147,9.8108,0;5.1179,8.3127,0;4.254,6.8115,0;3.2701,7.6759,0;2.6281,7.674,0;5.0592,5.65,0;5.3804,5.0928,0;6.1011,4.6778,0;6.7432,4.6765,0;6.6251,8.5528,0;6.1282,8.1046,0;8.1025,8.3138,0;7.5227,8.6479,0;7.4669,5.089,0;7.7885,5.6472,0;1.5878,9.476,0;1.9105,10.031,0;3.2732,10.4458,0;6.4185,6.5675,0;8.4701,7.4896,0;1.5823,8.6435,0;-.321,-.3833,0;.8328,3.7616,0;-1.36,.5838,0;2.2505,3.8319,0;1.0376,.0273,0;.0583,4.9511,0;-1.0404,1.9719,0;2.9004,5.0993,0;1.3597,1.4149,0;.706,6.2198,0;7.6814,7.6118,0;6.687,7.5063,0;7.1315,8.0563,0;9.2516,4.7217,0;10.0601,5.3103,0;9.9501,4.6118,0;11.3084,8.6929,0;12.1168,9.2814,0;11.4183,9.3914,0;12.8153,9.1714,0;13.4039,8.363,0;13.5138,9.0615,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.2011,3.187,0;3.9697,3.8267,0;10.3899,7.4058,0;10.9785,6.5973,0;9.5815,6.8172,0;10.17,6.0088,0;11.1984,7.9943,0;11.7869,7.1859,0;8.6631,5.5302,0;12.5954,7.7744,0;1.999,11.8748,0;.9521,-1.8113,0;-.3222,3.6193,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.1246,6.4564,0;-3.7449,.5497,0;4.0523,2.2691,0;
Duplicates	ChEBI185813
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185813.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185813.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185813.sdf