CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104504 (4683)

Formula C₃₆H₅₈O₆

MW 586.85

InChIKey VDGQBEZPWVNGEV-OMTDIAJWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 104

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.47

logP 8.3653

PSA 100.9

MR 167.605

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.60545

PM7_Total_Energy_ev -6979.96886

PM7_Electronic_Energy_ev -84344.73759

PM7_Dipole_Debye 3.5355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev 0.901

PM7_COSMO_Area_square_ang 541.77

PM7_COSMO_Volue_cubic_ang 761.77

PM7_Electron_Affinity_ev -0.901

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 10.763

PM7_Global_Hardness_ev 5.3815

PM7_Global_Softness_ev 0.185821796896776

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -1.345375

PM7_Electrophilicity_ev 1.8651751602712998

OPENEYE_Name (4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-10-(3-carboxy-3-methyl-butanoyl)oxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14,14~{a},14~{b}-hexadecahydropicene-4~{a}-carboxylic acid

SMILES C(=O)(C12CCC3(C(C1CC(CC2)(C)C)CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)CC(C(=O)O)(C)C)C)C)C)O

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

InChI 1/C36H58O6/c1-30(2)16-18-36(29(40)41)19-17-34(8)22(23(36)20-30)10-11-25-33(7)14-13-26(42-27(37)21-31(3,4)28(38)39)32(5,6)24(33)12-15-35(25,34)9/h22-26H,10-21H2,1-9H3,(H,38,39)(H,40,41)/f/h38,40H

InChI_3D 1S/C36H58O6/c1-30(2)16-18-36(29(40)41)19-17-34(8)22(23(36)20-30)10-11-25-33(7)14-13-26(42-27(37)21-31(3,4)28(38)39)32(5,6)24(33)12-15-35(25,34)9/h22-26H,10-21H2,1-9H3,(H,38,39)(H,40,41)/t22-,23+,24+,25-,26+,33+,34-,35-,36+/m1/s1

AuxInfo 1/1/N:29,30,33,34,31,32,27,26,28,4,5,6,7,11,10,13,12,9,8,14,35,15,18,17,16,19,2,3,1,24,36,25,22,21,23,20,38,39,41,37,40,42/E:(1,2)(3,4)(5,6)(38,39)(40,41)/F:29,30,33,34,31,32,27,26,28,4,5,6,7,11,10,13,12,9,8,14,35,15,18,17,16,19,2,3,1,24,36,25,22,21,23,20,38,41,39,40,37,42/E:(1,2)(3,4)(5,6)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;;s6;s7;s8;s9;;s4;s5;s6;s14s15;s7;s1s8s9s18;s12s15;s11s16s17;s10s16s21;s13s14;s17s19;s21;s22;s23;s24;s24;s25;s25;;;s2;s3s33s34s35;d1;d2;d3;s1;s3;s2s19;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;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s40;s41;/rC:1.7763,-1.7449,0;8.5605,5.9328,0;9.5539,8.7635,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;2.6562,-.5039,0;.8855,-.5114,0;5.281,1.0517,0;5.2574,4.0777,0;3.5418,.0098,0;;.8832,1.536,0;2.6493,1.5422,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;1.7702,.0051,0;3.5317,1.0396,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;8.2792,8.1511,0;10.1664,7.4887,0;8.8916,6.8763,0;9.2228,7.8199,0;.912,-2.2479,0;9.212,5.1742,0;8.9024,9.5221,0;2.6441,-2.2419,0;10.5367,8.9485,0;7.5777,5.7478,0;2.1486,2.4606,0;2.4642,3.0202,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;4.0336,.1002,0;3.715,-.4593,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;2.6518,1.0422,0;4.3943,3.0674,0;6.1389,3.082,0;1.3368,.7782,0;7.4915,4.0147,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;8.1136,7.6793,0;8.4448,8.6228,0;7.8074,8.3166,0;10.0008,7.017,0;10.3319,7.9605,0;10.6381,7.3232,0;9.3634,6.7107,0;8.4198,7.0419,0;2.6458,-2.7419,0;10.7023,9.4203,0;

Duplicates CHEMBL104504

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104504.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104504.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104504.sdf

Formula	C₃₆H₅₈O₆
MW	586.85
InChIKey	VDGQBEZPWVNGEV-OMTDIAJWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	104
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.47
logP	8.3653
PSA	100.9
MR	167.605
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.60545
PM7_Total_Energy_ev	-6979.96886
PM7_Electronic_Energy_ev	-84344.73759
PM7_Dipole_Debye	3.5355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	0.901
PM7_COSMO_Area_square_ang	541.77
PM7_COSMO_Volue_cubic_ang	761.77
PM7_Electron_Affinity_ev	-0.901
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	10.763
PM7_Global_Hardness_ev	5.3815
PM7_Global_Softness_ev	0.185821796896776
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-1.345375
PM7_Electrophilicity_ev	1.8651751602712998
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-10-(3-carboxy-3-methyl-butanoyl)oxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14,14~{a},14~{b}-hexadecahydropicene-4~{a}-carboxylic acid
SMILES	C(=O)(C12CCC3(C(C1CC(CC2)(C)C)CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)CC(C(=O)O)(C)C)C)C)C)O
Canonical_SMILES	O=C(CC(C(=O)O)(C)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
InChI	1/C36H58O6/c1-30(2)16-18-36(29(40)41)19-17-34(8)22(23(36)20-30)10-11-25-33(7)14-13-26(42-27(37)21-31(3,4)28(38)39)32(5,6)24(33)12-15-35(25,34)9/h22-26H,10-21H2,1-9H3,(H,38,39)(H,40,41)/f/h38,40H
InChI_3D	1S/C36H58O6/c1-30(2)16-18-36(29(40)41)19-17-34(8)22(23(36)20-30)10-11-25-33(7)14-13-26(42-27(37)21-31(3,4)28(38)39)32(5,6)24(33)12-15-35(25,34)9/h22-26H,10-21H2,1-9H3,(H,38,39)(H,40,41)/t22-,23+,24+,25-,26+,33+,34-,35-,36+/m1/s1
AuxInfo	1/1/N:29,30,33,34,31,32,27,26,28,4,5,6,7,11,10,13,12,9,8,14,35,15,18,17,16,19,2,3,1,24,36,25,22,21,23,20,38,39,41,37,40,42/E:(1,2)(3,4)(5,6)(38,39)(40,41)/F:29,30,33,34,31,32,27,26,28,4,5,6,7,11,10,13,12,9,8,14,35,15,18,17,16,19,2,3,1,24,36,25,22,21,23,20,38,41,39,40,37,42/E:(1,2)(3,4)(5,6)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;;s6;s7;s8;s9;;s4;s5;s6;s14s15;s7;s1s8s9s18;s12s15;s11s16s17;s10s16s21;s13s14;s17s19;s21;s22;s23;s24;s24;s25;s25;;;s2;s3s33s34s35;d1;d2;d3;s1;s3;s2s19;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;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s40;s41;/rC:1.7763,-1.7449,0;8.5605,5.9328,0;9.5539,8.7635,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;2.6562,-.5039,0;.8855,-.5114,0;5.281,1.0517,0;5.2574,4.0777,0;3.5418,.0098,0;;.8832,1.536,0;2.6493,1.5422,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;1.7702,.0051,0;3.5317,1.0396,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;8.2792,8.1511,0;10.1664,7.4887,0;8.8916,6.8763,0;9.2228,7.8199,0;.912,-2.2479,0;9.212,5.1742,0;8.9024,9.5221,0;2.6441,-2.2419,0;10.5367,8.9485,0;7.5777,5.7478,0;2.1486,2.4606,0;2.4642,3.0202,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;4.0336,.1002,0;3.715,-.4593,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;2.6518,1.0422,0;4.3943,3.0674,0;6.1389,3.082,0;1.3368,.7782,0;7.4915,4.0147,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;8.1136,7.6793,0;8.4448,8.6228,0;7.8074,8.3166,0;10.0008,7.017,0;10.3319,7.9605,0;10.6381,7.3232,0;9.3634,6.7107,0;8.4198,7.0419,0;2.6458,-2.7419,0;10.7023,9.4203,0;
Duplicates	CHEMBL104504
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104504.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104504.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104504.sdf