CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182952 (97850)

Formula C₃₆H₅₈O₈

MW 618.85

InChIKey ZNFRITHWVZXJRK-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 107

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.44

logP 5.0578

PSA 136.68

MR 169.037

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.52855

PM7_Total_Energy_ev -7568.71456

PM7_Electronic_Energy_ev -90430.53232

PM7_Dipole_Debye 3.16444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev 1.07

PM7_COSMO_Area_square_ang 562.05

PM7_COSMO_Volue_cubic_ang 781.86

PM7_Electron_Affinity_ev -1.07

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 10.158

PM7_Global_Hardness_ev 5.079

PM7_Global_Softness_ev 0.19688915140775742

PM7_Chemical_Potential_ev -4.009

PM7_Electronigativity_ev 4.009

PM7_Back_Donation_Energy_ev -1.26975

PM7_Electrophilicity_ev 1.5822091947233707

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})-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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(C(O6)CO)O)O)O)C)C)C)C(=O)O)(C)C

Canonical_SMILES OC[C@H]1O[C@@H](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/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/f/h41H

InChI_3D 1S/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1

AuxInfo 1/1/N:32,33,34,35,30,29,31,1,4,5,6,11,10,12,7,9,8,13,36,2,14,21,16,15,17,19,18,20,22,3,27,28,25,23,26,24,43,41,40,42,37,39,38,44/E:(1,2)(3,4)(41,42)/F:32,33,34,35,30,29,31,1,4,5,6,11,10,12,7,9,8,13,36,2,14,21,16,15,17,19,18,20,22,3,27,28,25,23,26,24,43,41,40,42,39,37,38,44/E:(1,2)(3,4)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;s2s13;s4;s5;s6;;s18;s18;s19;s20;s2s7;s3s8s9s14;s11s15s16;s10s15s23;s12s13;s16s17;s23;s25;s26;s27;s27;s28;s28;s21;d3;s21s22;s3;s18;s19;s20;s36;s17s22;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s39;s40;s41;s42;s43;/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;-.5185,9.0745,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.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;.1908,7.178,0;1.2146,4.3261,0;1.5228,6.0548,0;-3.0138,11.5356,0;-3.3879,9.3187,0;3.3289,2.8062,0;3.0728,4.6471,0;-1.4725,3.1448,0;.9081,12.1469,0;0,2.0104,0;2.2395,11.039,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;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;-.0257,8.9902,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-.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;3.7124,3.1271,0;2.9455,2.4854,0;3.6498,2.4227,0;3.3221,4.2137,0;2.8234,5.0805,0;3.5062,4.8964,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.5593,11.4234,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI182952

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182952.sdf

Formula	C₃₆H₅₈O₈
MW	618.85
InChIKey	ZNFRITHWVZXJRK-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	107
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.44
logP	5.0578
PSA	136.68
MR	169.037
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.52855
PM7_Total_Energy_ev	-7568.71456
PM7_Electronic_Energy_ev	-90430.53232
PM7_Dipole_Debye	3.16444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	1.07
PM7_COSMO_Area_square_ang	562.05
PM7_COSMO_Volue_cubic_ang	781.86
PM7_Electron_Affinity_ev	-1.07
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	10.158
PM7_Global_Hardness_ev	5.079
PM7_Global_Softness_ev	0.19688915140775742
PM7_Chemical_Potential_ev	-4.009
PM7_Electronigativity_ev	4.009
PM7_Back_Donation_Energy_ev	-1.26975
PM7_Electrophilicity_ev	1.5822091947233707
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})-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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(C(O6)CO)O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	OC[C@H]1O[C@@H](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/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/f/h41H
InChI_3D	1S/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1
AuxInfo	1/1/N:32,33,34,35,30,29,31,1,4,5,6,11,10,12,7,9,8,13,36,2,14,21,16,15,17,19,18,20,22,3,27,28,25,23,26,24,43,41,40,42,37,39,38,44/E:(1,2)(3,4)(41,42)/F:32,33,34,35,30,29,31,1,4,5,6,11,10,12,7,9,8,13,36,2,14,21,16,15,17,19,18,20,22,3,27,28,25,23,26,24,43,41,40,42,39,37,38,44/E:(1,2)(3,4)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;s2s13;s4;s5;s6;;s18;s18;s19;s20;s2s7;s3s8s9s14;s11s15s16;s10s15s23;s12s13;s16s17;s23;s25;s26;s27;s27;s28;s28;s21;d3;s21s22;s3;s18;s19;s20;s36;s17s22;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s39;s40;s41;s42;s43;/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;-.5185,9.0745,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.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;.1908,7.178,0;1.2146,4.3261,0;1.5228,6.0548,0;-3.0138,11.5356,0;-3.3879,9.3187,0;3.3289,2.8062,0;3.0728,4.6471,0;-1.4725,3.1448,0;.9081,12.1469,0;0,2.0104,0;2.2395,11.039,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;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;-.0257,8.9902,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-.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;3.7124,3.1271,0;2.9455,2.4854,0;3.6498,2.4227,0;3.3221,4.2137,0;2.8234,5.0805,0;3.5062,4.8964,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.5593,11.4234,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI182952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182952.sdf