CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5069 (2133)

Formula C₄₁H₆₄O₁₂

MW 748.95

InChIKey OPTUUKHEYUERDZ-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 123

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.32

logP 3.7293

PSA 192.44

MR 194.49

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -544.53684

PM7_Total_Energy_ev -9444.28807

PM7_Electronic_Energy_ev -122483.18559

PM7_Dipole_Debye 4.50084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 643.65

PM7_COSMO_Volue_cubic_ang 924.72

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.944

PM7_Global_Hardness_ev 4.472

PM7_Global_Softness_ev 0.22361359570661896

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.118

PM7_Electrophilicity_ev 2.4123462656529515

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~{S},5~{R})-5-hydroxy-4-oxo-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)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(=O)C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C(=O)O)(C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H](C2=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C41H64O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-27,29-34,42-43,45-47H,9-20H2,1-7H3,(H,48,49)/f/h48H

InChI_3D 1S/C41H64O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-27,29-34,42-43,45-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24+,25-,26+,27-,29+,30-,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1

AuxInfo 1/1/N:37,38,39,40,35,34,36,1,5,6,7,12,11,13,8,10,9,14,41,15,2,16,17,25,20,19,21,3,23,22,24,18,27,26,4,32,33,30,28,31,29,51,47,42,49,48,50,43,46,44,45,53,52/E:(1,2)(3,4)(48,49)/F:37,38,39,40,35,34,36,1,5,6,7,12,11,13,8,10,9,14,41,15,2,16,17,25,20,19,21,3,23,22,24,18,27,26,4,32,33,30,28,31,29,51,47,42,49,48,50,46,43,44,45,53,52/E:(1,2)(3,4)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;;s2s14;s3s15;s3;s5;s6;s7;;s22;s22;s23;s18;s24;s2s8;s4s9s10s16;s12s19s20;s11s19s28;s13s14;s20s21;s28;s30;s31;s32;s32;s33;s33;s25;d3;d4;s15s26;s25s27;s4;s17;s22;s23;s24;s41;s18s27;s21s26;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;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;s46;s47;s48;s49;s50;s51;/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;-.8675,.4975,0;.8675,.4975,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;4.5726,.8481,0;4.5784,-.1519,0;3.7065,1.3481,0;3.7094,-.6571,0;.8675,1.5027,0;2.8375,.8429,0;.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;.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;2.5938,-2.0054,0;0,-1,0;.9081,12.1469,0;0,2.0104,0;2.8345,-.1622,0;2.2395,11.039,0;-1.2077,-.4429,0;5.1678,2.4938,0;6.3003,.1604,0;3.0622,2.1128,0;1.9563,-2.7759,0;1.8525,.6702,0;1.2132,2.441,0;-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;-1.36,.5838,0;1.0376,.0273,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;5.0653,.7632,0;4.7513,-.6211,0;4.0275,1.7314,0;4.0327,-1.0385,0;1.3597,1.4149,0;2.666,1.3126,0;-.1922,7.4994,0;.5738,6.8565,0;-.1306,6.795,0;.7445,4.156,0;1.6848,4.4962,0;1.3847,3.8559,0;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;3.2312,3.7023,0;2.4642,3.0606,0;3.1685,2.998,0;3.9722,4.5877,0;3.4735,5.4545,0;4.1563,5.2704,0;2.979,-2.3241,0;2.2086,-1.6866,0;2.5593,11.4234,0;-1.6999,-.5306,0;5.66,2.5816,0;6.6236,-.221,0;2.5699,2.025,0;2.1306,-3.2445,0;

Duplicates ChEBI5069

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5069.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5069.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5069.sdf

Formula	C₄₁H₆₄O₁₂
MW	748.95
InChIKey	OPTUUKHEYUERDZ-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	123
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.32
logP	3.7293
PSA	192.44
MR	194.49
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-544.53684
PM7_Total_Energy_ev	-9444.28807
PM7_Electronic_Energy_ev	-122483.18559
PM7_Dipole_Debye	4.50084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	643.65
PM7_COSMO_Volue_cubic_ang	924.72
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.944
PM7_Global_Hardness_ev	4.472
PM7_Global_Softness_ev	0.22361359570661896
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.118
PM7_Electrophilicity_ev	2.4123462656529515
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~{S},5~{R})-5-hydroxy-4-oxo-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)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(=O)C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H](C2=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C41H64O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-27,29-34,42-43,45-47H,9-20H2,1-7H3,(H,48,49)/f/h48H
InChI_3D	1S/C41H64O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-27,29-34,42-43,45-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24+,25-,26+,27-,29+,30-,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1
AuxInfo	1/1/N:37,38,39,40,35,34,36,1,5,6,7,12,11,13,8,10,9,14,41,15,2,16,17,25,20,19,21,3,23,22,24,18,27,26,4,32,33,30,28,31,29,51,47,42,49,48,50,43,46,44,45,53,52/E:(1,2)(3,4)(48,49)/F:37,38,39,40,35,34,36,1,5,6,7,12,11,13,8,10,9,14,41,15,2,16,17,25,20,19,21,3,23,22,24,18,27,26,4,32,33,30,28,31,29,51,47,42,49,48,50,46,43,44,45,53,52/E:(1,2)(3,4)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;;s2s14;s3s15;s3;s5;s6;s7;;s22;s22;s23;s18;s24;s2s8;s4s9s10s16;s12s19s20;s11s19s28;s13s14;s20s21;s28;s30;s31;s32;s32;s33;s33;s25;d3;d4;s15s26;s25s27;s4;s17;s22;s23;s24;s41;s18s27;s21s26;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;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;s46;s47;s48;s49;s50;s51;/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;-.8675,.4975,0;.8675,.4975,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;4.5726,.8481,0;4.5784,-.1519,0;3.7065,1.3481,0;3.7094,-.6571,0;.8675,1.5027,0;2.8375,.8429,0;.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;.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;2.5938,-2.0054,0;0,-1,0;.9081,12.1469,0;0,2.0104,0;2.8345,-.1622,0;2.2395,11.039,0;-1.2077,-.4429,0;5.1678,2.4938,0;6.3003,.1604,0;3.0622,2.1128,0;1.9563,-2.7759,0;1.8525,.6702,0;1.2132,2.441,0;-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;-1.36,.5838,0;1.0376,.0273,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;5.0653,.7632,0;4.7513,-.6211,0;4.0275,1.7314,0;4.0327,-1.0385,0;1.3597,1.4149,0;2.666,1.3126,0;-.1922,7.4994,0;.5738,6.8565,0;-.1306,6.795,0;.7445,4.156,0;1.6848,4.4962,0;1.3847,3.8559,0;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;3.2312,3.7023,0;2.4642,3.0606,0;3.1685,2.998,0;3.9722,4.5877,0;3.4735,5.4545,0;4.1563,5.2704,0;2.979,-2.3241,0;2.2086,-1.6866,0;2.5593,11.4234,0;-1.6999,-.5306,0;5.66,2.5816,0;6.6236,-.221,0;2.5699,2.025,0;2.1306,-3.2445,0;
Duplicates	ChEBI5069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5069.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5069.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5069.sdf