CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184046 (98783)

Formula C₃₆H₅₈O₉

MW 634.85

InChIKey WYDPEADEZMZKNM-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 108

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 4.77

logP 4.0286

PSA 156.91

MR 170.199

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.49784

PM7_Total_Energy_ev -7864.09585

PM7_Electronic_Energy_ev -94128.13855

PM7_Dipole_Debye 4.24557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev 0.807

PM7_COSMO_Area_square_ang 566.72

PM7_COSMO_Volue_cubic_ang 792.23

PM7_Electron_Affinity_ev -0.807

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 9.948

PM7_Global_Hardness_ev 4.974

PM7_Global_Softness_ev 0.2010454362685967

PM7_Chemical_Potential_ev -4.167

PM7_Electronigativity_ev 4.167

PM7_Back_Donation_Energy_ev -1.2435

PM7_Electrophilicity_ev 1.7454653196622436

OPENEYE_Name (4~{a}~{R},5~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-5-hydroxy-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(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)O)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)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/f/h42H

InChI_3D 1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1

AuxInfo 1/1/N:32,33,34,35,30,31,29,1,4,5,6,9,8,10,7,11,12,36,2,13,21,15,14,17,16,19,18,20,22,3,27,28,25,26,23,24,44,40,42,41,43,37,39,38,45/E:(1,2)(3,4)(42,43)/F:32,33,34,35,30,31,29,1,4,5,6,9,8,10,7,11,12,36,2,13,21,15,14,17,16,19,18,20,22,3,27,28,25,26,23,24,44,40,42,41,43,39,37,38,45/E:(1,2)(3,4)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;s2s11;s4;s5;s6;s12;;s18;s18;s19;s20;s2s12;s3s7s13s17;s9s14s15;s8s14s23;s10s11;s15s16;s23;s25;s26;s27;s27;s28;s28;s21;d3;s21s22;s3;s17;s18;s19;s20;s36;s16s22;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s44;/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;-.2184,10.8251,0;2.1745,6.8204,0;.2289,4.5027,0;-1.2268,10.9949,0;-1.5243,9.2482,0;1.4974,8.7314,0;-.5185,9.0745,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;1.1419,9.6915,0;;-.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;3.7229,5.0211,0;-1.4725,3.1448,0;2.2395,11.039,0;0,2.0104,0;.9081,12.1469,0;2.8636,10.0049,0;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;.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;1.8189,8.3485,0;1.9296,8.9827,0;-.0257,8.9902,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;1.1391,10.1915,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.5738,6.8565,0;-.1922,7.4994,0;-.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;2.9455,2.4854,0;3.7124,3.1271,0;3.6498,2.4227,0;3.9722,4.5877,0;3.4735,5.4545,0;4.1563,5.2704,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.2279,12.5312,0;3.1871,9.6237,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI184046

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184046.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184046.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184046.sdf

Formula	C₃₆H₅₈O₉
MW	634.85
InChIKey	WYDPEADEZMZKNM-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	108
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	4.77
logP	4.0286
PSA	156.91
MR	170.199
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.49784
PM7_Total_Energy_ev	-7864.09585
PM7_Electronic_Energy_ev	-94128.13855
PM7_Dipole_Debye	4.24557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	0.807
PM7_COSMO_Area_square_ang	566.72
PM7_COSMO_Volue_cubic_ang	792.23
PM7_Electron_Affinity_ev	-0.807
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	9.948
PM7_Global_Hardness_ev	4.974
PM7_Global_Softness_ev	0.2010454362685967
PM7_Chemical_Potential_ev	-4.167
PM7_Electronigativity_ev	4.167
PM7_Back_Donation_Energy_ev	-1.2435
PM7_Electrophilicity_ev	1.7454653196622436
OPENEYE_Name	(4~{a}~{R},5~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-5-hydroxy-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(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)O)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)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/f/h42H
InChI_3D	1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1
AuxInfo	1/1/N:32,33,34,35,30,31,29,1,4,5,6,9,8,10,7,11,12,36,2,13,21,15,14,17,16,19,18,20,22,3,27,28,25,26,23,24,44,40,42,41,43,37,39,38,45/E:(1,2)(3,4)(42,43)/F:32,33,34,35,30,31,29,1,4,5,6,9,8,10,7,11,12,36,2,13,21,15,14,17,16,19,18,20,22,3,27,28,25,26,23,24,44,40,42,41,43,39,37,38,45/E:(1,2)(3,4)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;s2s11;s4;s5;s6;s12;;s18;s18;s19;s20;s2s12;s3s7s13s17;s9s14s15;s8s14s23;s10s11;s15s16;s23;s25;s26;s27;s27;s28;s28;s21;d3;s21s22;s3;s17;s18;s19;s20;s36;s16s22;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s44;/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;-.2184,10.8251,0;2.1745,6.8204,0;.2289,4.5027,0;-1.2268,10.9949,0;-1.5243,9.2482,0;1.4974,8.7314,0;-.5185,9.0745,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;1.1419,9.6915,0;;-.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;3.7229,5.0211,0;-1.4725,3.1448,0;2.2395,11.039,0;0,2.0104,0;.9081,12.1469,0;2.8636,10.0049,0;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;.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;1.8189,8.3485,0;1.9296,8.9827,0;-.0257,8.9902,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;1.1391,10.1915,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.5738,6.8565,0;-.1922,7.4994,0;-.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;2.9455,2.4854,0;3.7124,3.1271,0;3.6498,2.4227,0;3.9722,4.5877,0;3.4735,5.4545,0;4.1563,5.2704,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.2279,12.5312,0;3.1871,9.6237,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI184046
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184046.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184046.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184046.sdf