CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104040 (4163)

Formula C₃₅H₅₆O₆

MW 572.82

InChIKey JHJJTSWMNRBFGS-QSPFTBNGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 101

Rotat_Bonds 9

Unbranched_Chain 3

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 8.05

logP 8.1193

PSA 100.9

MR 163.058

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.43341

PM7_Total_Energy_ev -6830.07019

PM7_Electronic_Energy_ev -81182.08041

PM7_Dipole_Debye 4.22252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.887

PM7_LUMO_Energy_ev 0.755

PM7_COSMO_Area_square_ang 531.1

PM7_COSMO_Volue_cubic_ang 742.21

PM7_Electron_Affinity_ev -0.755

PM7_Ionization_Energy_ev 9.887

PM7_Energy_Gap_ev 10.642

PM7_Global_Hardness_ev 5.321

PM7_Global_Softness_ev 0.18793459875963164

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -1.33025

PM7_Electrophilicity_ev 1.9590637098289796

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-(4-carboxybutanoyloxy)-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)CCCC(=O)O)C)C)C)O

Canonical_SMILES O=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)CCCC(=O)O

InChI 1/C35H56O6/c1-30(2)17-19-35(29(39)40)20-18-33(6)22(23(35)21-30)11-12-25-32(5)15-14-26(41-28(38)10-8-9-27(36)37)31(3,4)24(32)13-16-34(25,33)7/h22-26H,8-21H2,1-7H3,(H,36,37)(H,39,40)/f/h36,39H

InChI_3D 1S/C35H56O6/c1-30(2)17-19-35(29(39)40)20-18-33(6)22(23(35)21-30)11-12-25-32(5)15-14-26(41-28(38)10-8-9-27(36)37)31(3,4)24(32)13-16-34(25,33)7/h22-26H,8-21H2,1-7H3,(H,36,37)(H,39,40)/t22-,23+,24+,25-,26+,32+,33-,34-,35+/m1/s1

AuxInfo 1/1/N:29,30,31,32,27,26,28,35,33,34,4,5,6,7,11,10,13,12,9,8,14,15,18,17,16,19,2,3,1,24,25,22,21,23,20,37,40,38,36,39,41/E:(1,2)(3,4)(36,37)(39,40)/F:29,30,31,32,27,26,28,35,33,34,4,5,6,7,11,10,13,12,9,8,14,15,18,17,16,19,2,3,1,24,25,22,21,23,20,40,37,38,39,36,41/E:(1,2)(3,4)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s3;s33s34;d1;d2;d3;s1;s2;s3s19;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;s34;s34;s35;s35;s39;s40;/rC:1.7763,-1.7449,0;9.8851,9.7071,0;8.5605,5.9328,0;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;9.5539,8.7635,0;8.8916,6.8763,0;9.2228,7.8199,0;.912,-2.2479,0;9.2335,10.4656,0;9.212,5.1742,0;2.6441,-2.2419,0;10.8678,9.892,0;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;9.0822,8.9291,0;10.0257,8.5979,0;9.3634,6.7107,0;8.4198,7.0419,0;8.751,7.9855,0;9.6946,7.6543,0;2.6458,-2.7419,0;11.0334,10.3638,0;

Duplicates CHEMBL104040

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104040.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104040.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104040.sdf

Formula	C₃₅H₅₆O₆
MW	572.82
InChIKey	JHJJTSWMNRBFGS-QSPFTBNGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	101
Rotat_Bonds	9
Unbranched_Chain	3
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	8.05
logP	8.1193
PSA	100.9
MR	163.058
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.43341
PM7_Total_Energy_ev	-6830.07019
PM7_Electronic_Energy_ev	-81182.08041
PM7_Dipole_Debye	4.22252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.887
PM7_LUMO_Energy_ev	0.755
PM7_COSMO_Area_square_ang	531.1
PM7_COSMO_Volue_cubic_ang	742.21
PM7_Electron_Affinity_ev	-0.755
PM7_Ionization_Energy_ev	9.887
PM7_Energy_Gap_ev	10.642
PM7_Global_Hardness_ev	5.321
PM7_Global_Softness_ev	0.18793459875963164
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-1.33025
PM7_Electrophilicity_ev	1.9590637098289796
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-(4-carboxybutanoyloxy)-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)CCCC(=O)O)C)C)C)O
Canonical_SMILES	O=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)CCCC(=O)O
InChI	1/C35H56O6/c1-30(2)17-19-35(29(39)40)20-18-33(6)22(23(35)21-30)11-12-25-32(5)15-14-26(41-28(38)10-8-9-27(36)37)31(3,4)24(32)13-16-34(25,33)7/h22-26H,8-21H2,1-7H3,(H,36,37)(H,39,40)/f/h36,39H
InChI_3D	1S/C35H56O6/c1-30(2)17-19-35(29(39)40)20-18-33(6)22(23(35)21-30)11-12-25-32(5)15-14-26(41-28(38)10-8-9-27(36)37)31(3,4)24(32)13-16-34(25,33)7/h22-26H,8-21H2,1-7H3,(H,36,37)(H,39,40)/t22-,23+,24+,25-,26+,32+,33-,34-,35+/m1/s1
AuxInfo	1/1/N:29,30,31,32,27,26,28,35,33,34,4,5,6,7,11,10,13,12,9,8,14,15,18,17,16,19,2,3,1,24,25,22,21,23,20,37,40,38,36,39,41/E:(1,2)(3,4)(36,37)(39,40)/F:29,30,31,32,27,26,28,35,33,34,4,5,6,7,11,10,13,12,9,8,14,15,18,17,16,19,2,3,1,24,25,22,21,23,20,40,37,38,39,36,41/E:(1,2)(3,4)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s3;s33s34;d1;d2;d3;s1;s2;s3s19;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;s34;s34;s35;s35;s39;s40;/rC:1.7763,-1.7449,0;9.8851,9.7071,0;8.5605,5.9328,0;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;9.5539,8.7635,0;8.8916,6.8763,0;9.2228,7.8199,0;.912,-2.2479,0;9.2335,10.4656,0;9.212,5.1742,0;2.6441,-2.2419,0;10.8678,9.892,0;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;9.0822,8.9291,0;10.0257,8.5979,0;9.3634,6.7107,0;8.4198,7.0419,0;8.751,7.9855,0;9.6946,7.6543,0;2.6458,-2.7419,0;11.0334,10.3638,0;
Duplicates	CHEMBL104040
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104040.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104040.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104040.sdf