CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190853 (104736)

Formula C₄₀H₅₆O₈

MW 664.88

InChIKey ZLJNDEAZTHKUBC-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.38

logP 7.1537

PSA 133.52

MR 187.139

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.35004

PM7_Total_Energy_ev -8031.97346

PM7_Electronic_Energy_ev -94577.3667

PM7_Dipole_Debye 1.85469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 616.86

PM7_COSMO_Volue_cubic_ang 826.79

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 2.8123256354618724

OPENEYE_Name (1~{R},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},11~{R},12~{a}~{R},14~{b}~{S})-1,11-dihydroxy-10-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid

SMILES c1cc(c(cc1C=CC(=O)OC2C(CC3(C4CC=C5C6C(CCC(C6(C)O)C)(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@](C)(O)[C@H](C)CC2)C(=O)O)C)C)ccc1O

InChI 1/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)/f/h44H

InChI_3D 1S/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+/t23-,27-,29+,30-,32-,33-,36+,37-,38-,39-,40+/m1/s1

AuxInfo 1/1/N:33,37,38,36,34,35,39,40,1,9,7,2,13,10,15,14,19,17,16,18,3,20,24,4,8,5,25,6,23,22,11,21,26,12,31,30,27,29,32,28,43,45,41,42,44,46,47,48/E:(2,3)(44,45)/F:33,37,38,36,34,35,39,40,1,9,7,2,13,10,15,14,19,17,16,18,3,20,24,4,8,5,25,6,23,22,11,21,26,12,31,30,27,29,32,28,43,45,41,44,42,46,47,48/E:(2,3)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;w9;s10;;s7;;;;s15;s16;s14;;s8;s13;s14;s15;s20;s25;s8s16;s12s17s18s21;s19s22s27;s20s22s23;s23s26;s21s24;s24;s27;s29;s30;s31;s31;s32;;d11;d12;s5;s12;s25;s32;s6s40;s11s26;s1;s2;s3;s7;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s43;s44;s45;s46;/rC:11.188,8.1913,0;11.5233,9.1335,0;9.5517,8.7684,0;10.2055,8.0049,0;10.8694,9.897,0;9.8803,9.7183,0;2.6401,2.5522,0;2.6493,1.5422,0;9.8744,7.0613,0;8.8916,6.8763,0;8.5605,5.9328,0;1.7763,-1.7449,0;3.5105,3.0678,0;6.1565,1.5628,0;;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;6.1179,4.5898,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;4.4023,1.5534,0;5.2686,3.0777,0;7.0072,3.0915,0;.8832,1.536,0;-1.722,.7214,0;3.524,2.0396,0;5.2662,2.057,0;6.1298,3.586,0;8.7278,3.411,0;7.6207,1.4526,0;1.5234,2.3042,0;9.5623,11.4209,0;9.212,5.1742,0;.912,-2.2479,0;11.2047,10.8391,0;2.6441,-2.2419,0;4.9756,5.9155,0;-.2452,2.8736,0;9.2298,10.4778,0;7.5777,5.7478,0;11.5133,7.8116,0;12.0149,9.2246,0;9.0604,8.6751,0;2.2046,2.7978,0;10.2002,6.682,0;8.5658,7.2556,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;4.0336,.1002,0;3.715,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;6.4343,4.977,0;7.4915,4.0147,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;10.0339,11.2546,0;9.0908,11.5872,0;9.7286,11.8924,0;11.6965,10.9294,0;2.6458,-2.7419,0;5.1404,6.3876,0;-.7374,2.7855,0;

Duplicates ChEBI190853

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190853.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190853.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190853.sdf

Formula	C₄₀H₅₆O₈
MW	664.88
InChIKey	ZLJNDEAZTHKUBC-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.38
logP	7.1537
PSA	133.52
MR	187.139
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.35004
PM7_Total_Energy_ev	-8031.97346
PM7_Electronic_Energy_ev	-94577.3667
PM7_Dipole_Debye	1.85469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	616.86
PM7_COSMO_Volue_cubic_ang	826.79
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	2.8123256354618724
OPENEYE_Name	(1~{R},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},11~{R},12~{a}~{R},14~{b}~{S})-1,11-dihydroxy-10-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILES	c1cc(c(cc1C=CC(=O)OC2C(CC3(C4CC=C5C6C(CCC(C6(C)O)C)(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@](C)(O)[C@H](C)CC2)C(=O)O)C)C)ccc1O
InChI	1/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)/f/h44H
InChI_3D	1S/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+/t23-,27-,29+,30-,32-,33-,36+,37-,38-,39-,40+/m1/s1
AuxInfo	1/1/N:33,37,38,36,34,35,39,40,1,9,7,2,13,10,15,14,19,17,16,18,3,20,24,4,8,5,25,6,23,22,11,21,26,12,31,30,27,29,32,28,43,45,41,42,44,46,47,48/E:(2,3)(44,45)/F:33,37,38,36,34,35,39,40,1,9,7,2,13,10,15,14,19,17,16,18,3,20,24,4,8,5,25,6,23,22,11,21,26,12,31,30,27,29,32,28,43,45,41,44,42,46,47,48/E:(2,3)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;w9;s10;;s7;;;;s15;s16;s14;;s8;s13;s14;s15;s20;s25;s8s16;s12s17s18s21;s19s22s27;s20s22s23;s23s26;s21s24;s24;s27;s29;s30;s31;s31;s32;;d11;d12;s5;s12;s25;s32;s6s40;s11s26;s1;s2;s3;s7;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s43;s44;s45;s46;/rC:11.188,8.1913,0;11.5233,9.1335,0;9.5517,8.7684,0;10.2055,8.0049,0;10.8694,9.897,0;9.8803,9.7183,0;2.6401,2.5522,0;2.6493,1.5422,0;9.8744,7.0613,0;8.8916,6.8763,0;8.5605,5.9328,0;1.7763,-1.7449,0;3.5105,3.0678,0;6.1565,1.5628,0;;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;6.1179,4.5898,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;4.4023,1.5534,0;5.2686,3.0777,0;7.0072,3.0915,0;.8832,1.536,0;-1.722,.7214,0;3.524,2.0396,0;5.2662,2.057,0;6.1298,3.586,0;8.7278,3.411,0;7.6207,1.4526,0;1.5234,2.3042,0;9.5623,11.4209,0;9.212,5.1742,0;.912,-2.2479,0;11.2047,10.8391,0;2.6441,-2.2419,0;4.9756,5.9155,0;-.2452,2.8736,0;9.2298,10.4778,0;7.5777,5.7478,0;11.5133,7.8116,0;12.0149,9.2246,0;9.0604,8.6751,0;2.2046,2.7978,0;10.2002,6.682,0;8.5658,7.2556,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;4.0336,.1002,0;3.715,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;6.4343,4.977,0;7.4915,4.0147,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;10.0339,11.2546,0;9.0908,11.5872,0;9.7286,11.8924,0;11.6965,10.9294,0;2.6458,-2.7419,0;5.1404,6.3876,0;-.7374,2.7855,0;
Duplicates	ChEBI190853
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190853.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190853.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190853.sdf