CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10419 (4729)

Formula C₄₁H₆₆O₁₁

MW 734.97

InChIKey IBAJNOZMACNWJD-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 124

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 17

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 5.17

logP 4.5487

PSA 175.37

MR 194.29

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -525.92816

PM7_Total_Energy_ev -9176.67921

PM7_Electronic_Energy_ev -117893.02588

PM7_Dipole_Debye 1.73135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev 0.657

PM7_COSMO_Area_square_ang 643.86

PM7_COSMO_Volue_cubic_ang 917.02

PM7_Electron_Affinity_ev -0.657

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 9.741

PM7_Global_Hardness_ev 4.8705

PM7_Global_Softness_ev 0.2053177291859152

PM7_Chemical_Potential_ev -4.2135

PM7_Electronigativity_ev 4.2135

PM7_Back_Donation_Energy_ev -1.217625

PM7_Electrophilicity_ev 1.8225625962426855

OPENEYE_Name (4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)C)C(=O)O)(C)C

Canonical_SMILES O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C

InChI 1/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/f/h47H

InChI_3D 1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1

AuxInfo 1/1/N:34,38,39,40,41,36,35,37,1,4,5,6,11,10,12,7,9,8,13,14,25,2,15,19,17,16,18,22,20,21,23,24,26,27,3,32,33,30,28,31,29,46,49,47,48,50,42,45,43,44,51,52/E:(2,3)(4,5)(47,48)/F:34,38,39,40,41,36,35,37,1,4,5,6,11,10,12,7,9,8,13,14,25,2,15,19,17,16,18,22,20,21,23,24,26,27,3,32,33,30,28,31,29,46,49,47,48,50,45,42,43,44,51,52/E:(2,3)(4,5)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;;s2s13;s4;s5;s6;s14;s19;;s21;s21;s20;s22;s23;s24;s2s7;s3s8s9s15;s11s16s17;s10s16s28;s12s13;s17s18;s25;s28;s30;s31;s32;s32;s33;s33;d3;s14s27;s25s26;s3;s19;s20;s21;s22;s23;s18s27;s24s26;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s45;s46;s47;s48;s49;s50;/rC:-.8171,7.3458,0;-.1667,8.1185,0;1.254,11.2086,0;-.4745,6.3939,0;2.5239,5.8687,0;.5661,3.5598,0;1.4974,8.7314,0;1.1419,9.6915,0;-.2184,10.8251,0;2.1745,6.8204,0;.2289,4.5027,0;-1.2268,10.9949,0;-1.5243,9.2482,0;-.8675,1.5027,0;-.5185,9.0745,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;-.8675,.4975,0;;4.5726,.8481,0;4.5784,-.1519,0;3.7065,1.3481,0;.8675,.4975,0;3.7094,-.6571,0;2.8375,.8429,0;.8675,1.5027,0;.8337,7.9439,0;.1346,9.8634,0;.8745,5.2664,0;1.1775,6.9933,0;-1.8783,10.204,0;2.206,4.1484,0;2.5938,-2.0054,0;.1908,7.178,0;1.2146,4.3261,0;1.5228,6.0548,0;-3.0138,11.5356,0;-3.3879,9.3187,0;2.8477,3.3814,0;3.7229,5.0211,0;.9081,12.1469,0;0,2.0104,0;2.8345,-.1622,0;2.2395,11.039,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.1678,2.4938,0;6.3003,.1604,0;3.0622,2.1128,0;1.2132,2.441,0;1.8525,.6702,0;-1.3093,7.4339,0;-.9672,6.3087,0;-.4761,5.8939,0;2.8442,5.4849,0;2.9569,6.1188,0;.0732,3.4757,0;.5634,3.0598,0;1.8189,8.3485,0;1.9296,8.9827,0;1.6338,9.781,0;1.1391,10.1915,0;.2736,10.9141,0;-.2215,11.3251,0;2.6667,6.9086,0;2.1731,7.3204,0;-.0908,4.8871,0;-.2053,4.2548,0;-1.0596,11.4661,0;-1.6619,11.2411,0;-2.0162,9.159,0;-1.5222,8.7482,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.0257,8.9902,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;-1.36,.5838,0;-.321,-.3833,0;5.0653,.7632,0;4.7513,-.6211,0;4.0275,1.7314,0;1.0376,.0273,0;4.0327,-1.0385,0;2.666,1.3126,0;1.3597,1.4149,0;2.979,-2.3241,0;2.2086,-1.6866,0;2.2751,-2.3906,0;-.1922,7.4994,0;.5738,6.8565,0;-.1306,6.795,0;.7445,4.156,0;1.3847,3.8559,0;1.6848,4.4962,0;1.0535,5.8822,0;1.992,6.2274,0;1.6954,5.5856,0;-2.6333,11.86,0;-3.3943,11.2112,0;-3.3382,11.916,0;-3.6408,9.75,0;-3.1349,8.8874,0;-3.8192,9.0657,0;2.4642,3.0606,0;3.2312,3.7023,0;3.1685,2.998,0;3.9722,4.5877,0;4.1563,5.2704,0;3.4735,5.4545,0;2.5593,11.4234,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.66,2.5816,0;6.6236,-.221,0;2.5699,2.025,0;

Duplicates ChEBI10419

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10419.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10419.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10419.sdf

Formula	C₄₁H₆₆O₁₁
MW	734.97
InChIKey	IBAJNOZMACNWJD-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	124
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	17
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	5.17
logP	4.5487
PSA	175.37
MR	194.29
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-525.92816
PM7_Total_Energy_ev	-9176.67921
PM7_Electronic_Energy_ev	-117893.02588
PM7_Dipole_Debye	1.73135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	0.657
PM7_COSMO_Area_square_ang	643.86
PM7_COSMO_Volue_cubic_ang	917.02
PM7_Electron_Affinity_ev	-0.657
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	9.741
PM7_Global_Hardness_ev	4.8705
PM7_Global_Softness_ev	0.2053177291859152
PM7_Chemical_Potential_ev	-4.2135
PM7_Electronigativity_ev	4.2135
PM7_Back_Donation_Energy_ev	-1.217625
PM7_Electrophilicity_ev	1.8225625962426855
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
InChI	1/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/f/h47H
InChI_3D	1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1
AuxInfo	1/1/N:34,38,39,40,41,36,35,37,1,4,5,6,11,10,12,7,9,8,13,14,25,2,15,19,17,16,18,22,20,21,23,24,26,27,3,32,33,30,28,31,29,46,49,47,48,50,42,45,43,44,51,52/E:(2,3)(4,5)(47,48)/F:34,38,39,40,41,36,35,37,1,4,5,6,11,10,12,7,9,8,13,14,25,2,15,19,17,16,18,22,20,21,23,24,26,27,3,32,33,30,28,31,29,46,49,47,48,50,45,42,43,44,51,52/E:(2,3)(4,5)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;;s2s13;s4;s5;s6;s14;s19;;s21;s21;s20;s22;s23;s24;s2s7;s3s8s9s15;s11s16s17;s10s16s28;s12s13;s17s18;s25;s28;s30;s31;s32;s32;s33;s33;d3;s14s27;s25s26;s3;s19;s20;s21;s22;s23;s18s27;s24s26;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s45;s46;s47;s48;s49;s50;/rC:-.8171,7.3458,0;-.1667,8.1185,0;1.254,11.2086,0;-.4745,6.3939,0;2.5239,5.8687,0;.5661,3.5598,0;1.4974,8.7314,0;1.1419,9.6915,0;-.2184,10.8251,0;2.1745,6.8204,0;.2289,4.5027,0;-1.2268,10.9949,0;-1.5243,9.2482,0;-.8675,1.5027,0;-.5185,9.0745,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;-.8675,.4975,0;;4.5726,.8481,0;4.5784,-.1519,0;3.7065,1.3481,0;.8675,.4975,0;3.7094,-.6571,0;2.8375,.8429,0;.8675,1.5027,0;.8337,7.9439,0;.1346,9.8634,0;.8745,5.2664,0;1.1775,6.9933,0;-1.8783,10.204,0;2.206,4.1484,0;2.5938,-2.0054,0;.1908,7.178,0;1.2146,4.3261,0;1.5228,6.0548,0;-3.0138,11.5356,0;-3.3879,9.3187,0;2.8477,3.3814,0;3.7229,5.0211,0;.9081,12.1469,0;0,2.0104,0;2.8345,-.1622,0;2.2395,11.039,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.1678,2.4938,0;6.3003,.1604,0;3.0622,2.1128,0;1.2132,2.441,0;1.8525,.6702,0;-1.3093,7.4339,0;-.9672,6.3087,0;-.4761,5.8939,0;2.8442,5.4849,0;2.9569,6.1188,0;.0732,3.4757,0;.5634,3.0598,0;1.8189,8.3485,0;1.9296,8.9827,0;1.6338,9.781,0;1.1391,10.1915,0;.2736,10.9141,0;-.2215,11.3251,0;2.6667,6.9086,0;2.1731,7.3204,0;-.0908,4.8871,0;-.2053,4.2548,0;-1.0596,11.4661,0;-1.6619,11.2411,0;-2.0162,9.159,0;-1.5222,8.7482,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.0257,8.9902,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;-1.36,.5838,0;-.321,-.3833,0;5.0653,.7632,0;4.7513,-.6211,0;4.0275,1.7314,0;1.0376,.0273,0;4.0327,-1.0385,0;2.666,1.3126,0;1.3597,1.4149,0;2.979,-2.3241,0;2.2086,-1.6866,0;2.2751,-2.3906,0;-.1922,7.4994,0;.5738,6.8565,0;-.1306,6.795,0;.7445,4.156,0;1.3847,3.8559,0;1.6848,4.4962,0;1.0535,5.8822,0;1.992,6.2274,0;1.6954,5.5856,0;-2.6333,11.86,0;-3.3943,11.2112,0;-3.3382,11.916,0;-3.6408,9.75,0;-3.1349,8.8874,0;-3.8192,9.0657,0;2.4642,3.0606,0;3.2312,3.7023,0;3.1685,2.998,0;3.9722,4.5877,0;4.1563,5.2704,0;3.4735,5.4545,0;2.5593,11.4234,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.66,2.5816,0;6.6236,-.221,0;2.5699,2.025,0;
Duplicates	ChEBI10419
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10419.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10419.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10419.sdf