CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199701 (2542689)

Formula C₃₉H₅₈O₆

MW 622.88

InChIKey YFAPFQUFEQJAFX-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 108

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.69

logP 7.707

PSA 107.22

MR 180.543

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.748

PM7_Total_Energy_ev -7346.28149

PM7_Electronic_Energy_ev -90498.50499

PM7_Dipole_Debye 1.72479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.02

PM7_COSMO_Area_square_ang 564.74

PM7_COSMO_Volue_cubic_ang 800.72

PM7_Electron_Affinity_ev 0.02

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -4.3935

PM7_Electronigativity_ev 4.3935

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 2.206795729964559

OPENEYE_Name [(3~{S},6~{R},7~{S},8~{S},11~{R},12~{S},15~{S},16~{R},19~{S},21~{R})-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-7-pentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-enyl]methyl 3-(3,4-dihydroxyphenyl)propanoate

SMILES c1cc(c(cc1CCC(=O)OCC2(C3CCC4(CC5=CCC6C(C5CCC4C3(CCC2O)C)(CCC(C6(C)C)O)C)C)C)O)O

Canonical_SMILES O=C(CCc1ccc(c(c1)O)O)OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C1)C)C

InChI 1/C39H58O6/c1-35(2)29-12-9-25-22-36(3)18-15-31-38(5,30(36)13-10-26(25)37(29,4)19-16-32(35)42)20-17-33(43)39(31,6)23-45-34(44)14-8-24-7-11-27(40)28(41)21-24/h7,9,11,21,26,29-33,40-43H,8,10,12-20,22-23H2,1-6H3

InChI_3D 1S/C39H58O6/c1-35(2)29-12-9-25-22-36(3)18-15-31-38(5,30(36)13-10-26(25)37(29,4)19-16-32(35)42)20-17-33(43)39(31,6)23-45-34(44)14-8-24-7-11-27(40)28(41)21-24/h7,9,11,21,26,29-33,40-43H,8,10,12-20,22-23H2,1-6H3/t26-,29-,30-,31+,32-,33-,36-,37+,38+,39+/m0/s1

AuxInfo 1/0/N:34,35,31,32,33,36,1,37,7,12,2,10,13,38,14,15,16,17,18,19,3,11,39,4,8,20,5,6,21,22,23,24,25,9,29,26,27,28,30,41,42,43,44,40,45/E:(1,2)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;s8;;s12;;;;s14;s15;s16;s8s12;s10;s13;s14;s15;s16;s11s17s22;s18s20s21;s19s22s23;s21s24;s23s25;s26;s27;s28;s29;s29;s30;s4;s9s37;s30;d9;s5;s6;s24;s25;s9s39;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s41;s42;s43;s44;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-4.988,-.2933,0;-4.578,-1.2054,0;1.3793,-2.1103,0;-5.9829,-.1923,0;-3.5792,-1.157,0;-4.8935,-2.9795,0;-3.9726,-3.3693,0;-1.2133,-2.211,0;-7.7376,-2.6256,0;-1.7385,-5.1647,0;-1.9784,-1.5671,0;-6.7427,-2.7266,0;-2.5036,-4.5208,0;-5.1629,-2.0165,0;-6.5678,-1.0034,0;-3.0937,-2.8923,0;-1.3884,-3.1955,0;-8.1476,-1.7135,0;-.7983,-4.824,0;-2.9186,-1.9077,0;-6.1578,-1.9155,0;-2.3285,-3.5362,0;-7.5627,-.9024,0;-.6232,-3.8394,0;-3.8816,-2.1772,0;-5.5729,-1.1044,0;-1.5634,-4.1801,0;-7.0862,.7815,0;-9.1383,-.1408,0;1.0203,-4.4404,0;2.3818,-.3797,0;1.8805,-1.245,0;-.122,-2.9741,0;1.878,-2.977,0;-1.735,2.0001,0;0,3.0104,0;-9.5949,-2.6972,0;-.4969,-6.5479,0;.3793,-2.1088,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.6955,.1122,0;-5.8467,.2888,0;-6.433,.0253,0;-3.1397,-.9185,0;-3.7139,-.6755,0;-5.3929,-3.0037,0;-4.981,-3.4718,0;-4.265,-3.7748,0;-3.6423,-3.7447,0;-.7437,-2.3827,0;-.9627,-1.7783,0;-8.2223,-2.7482,0;-7.701,-3.1242,0;-2.122,-5.4855,0;-1.4891,-5.598,0;-1.5949,-1.2463,0;-2.2278,-1.1337,0;-6.8789,-3.2077,0;-6.2926,-2.9442,0;-2.9732,-4.3491,0;-2.7542,-4.9534,0;-5.4849,-2.3991,0;-6.8602,-1.4089,0;-2.6236,-2.722,0;-1.7709,-2.8736,0;-8.4962,-1.355,0;-.2983,-4.8247,0;-3.7469,-2.6587,0;-4.0163,-1.6957,0;-4.3631,-2.3119,0;-5.1673,-1.3969,0;-5.9784,-.8119,0;-5.2804,-.6988,0;-1.8854,-4.5627,0;-1.2415,-3.7975,0;-1.1809,-4.502,0;-6.6051,.6454,0;-7.5674,.9176,0;-6.9501,1.2626,0;-8.9207,.3094,0;-9.3558,-.591,0;-9.5884,.0768,0;.8487,-4.91,0;1.192,-3.9708,0;1.4899,-4.6121,0;2.6324,.053,0;2.8144,-.6303,0;2.3132,-1.4956,0;1.4479,-.9944,0;.3107,-3.2248,0;-.5546,-2.7235,0;-2.1673,1.7489,0;-.433,3.2604,0;-10.0451,-2.4796,0;-.0273,-6.7195,0;

Duplicates CHEMBL5199701

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199701.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199701.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199701.sdf

Formula	C₃₉H₅₈O₆
MW	622.88
InChIKey	YFAPFQUFEQJAFX-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	108
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.69
logP	7.707
PSA	107.22
MR	180.543
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.748
PM7_Total_Energy_ev	-7346.28149
PM7_Electronic_Energy_ev	-90498.50499
PM7_Dipole_Debye	1.72479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.02
PM7_COSMO_Area_square_ang	564.74
PM7_COSMO_Volue_cubic_ang	800.72
PM7_Electron_Affinity_ev	0.02
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-4.3935
PM7_Electronigativity_ev	4.3935
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	2.206795729964559
OPENEYE_Name	[(3~{S},6~{R},7~{S},8~{S},11~{R},12~{S},15~{S},16~{R},19~{S},21~{R})-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-7-pentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-enyl]methyl 3-(3,4-dihydroxyphenyl)propanoate
SMILES	c1cc(c(cc1CCC(=O)OCC2(C3CCC4(CC5=CCC6C(C5CCC4C3(CCC2O)C)(CCC(C6(C)C)O)C)C)C)O)O
Canonical_SMILES	O=C(CCc1ccc(c(c1)O)O)OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C1)C)C
InChI	1/C39H58O6/c1-35(2)29-12-9-25-22-36(3)18-15-31-38(5,30(36)13-10-26(25)37(29,4)19-16-32(35)42)20-17-33(43)39(31,6)23-45-34(44)14-8-24-7-11-27(40)28(41)21-24/h7,9,11,21,26,29-33,40-43H,8,10,12-20,22-23H2,1-6H3
InChI_3D	1S/C39H58O6/c1-35(2)29-12-9-25-22-36(3)18-15-31-38(5,30(36)13-10-26(25)37(29,4)19-16-32(35)42)20-17-33(43)39(31,6)23-45-34(44)14-8-24-7-11-27(40)28(41)21-24/h7,9,11,21,26,29-33,40-43H,8,10,12-20,22-23H2,1-6H3/t26-,29-,30-,31+,32-,33-,36-,37+,38+,39+/m0/s1
AuxInfo	1/0/N:34,35,31,32,33,36,1,37,7,12,2,10,13,38,14,15,16,17,18,19,3,11,39,4,8,20,5,6,21,22,23,24,25,9,29,26,27,28,30,41,42,43,44,40,45/E:(1,2)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;s8;;s12;;;;s14;s15;s16;s8s12;s10;s13;s14;s15;s16;s11s17s22;s18s20s21;s19s22s23;s21s24;s23s25;s26;s27;s28;s29;s29;s30;s4;s9s37;s30;d9;s5;s6;s24;s25;s9s39;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s41;s42;s43;s44;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-4.988,-.2933,0;-4.578,-1.2054,0;1.3793,-2.1103,0;-5.9829,-.1923,0;-3.5792,-1.157,0;-4.8935,-2.9795,0;-3.9726,-3.3693,0;-1.2133,-2.211,0;-7.7376,-2.6256,0;-1.7385,-5.1647,0;-1.9784,-1.5671,0;-6.7427,-2.7266,0;-2.5036,-4.5208,0;-5.1629,-2.0165,0;-6.5678,-1.0034,0;-3.0937,-2.8923,0;-1.3884,-3.1955,0;-8.1476,-1.7135,0;-.7983,-4.824,0;-2.9186,-1.9077,0;-6.1578,-1.9155,0;-2.3285,-3.5362,0;-7.5627,-.9024,0;-.6232,-3.8394,0;-3.8816,-2.1772,0;-5.5729,-1.1044,0;-1.5634,-4.1801,0;-7.0862,.7815,0;-9.1383,-.1408,0;1.0203,-4.4404,0;2.3818,-.3797,0;1.8805,-1.245,0;-.122,-2.9741,0;1.878,-2.977,0;-1.735,2.0001,0;0,3.0104,0;-9.5949,-2.6972,0;-.4969,-6.5479,0;.3793,-2.1088,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.6955,.1122,0;-5.8467,.2888,0;-6.433,.0253,0;-3.1397,-.9185,0;-3.7139,-.6755,0;-5.3929,-3.0037,0;-4.981,-3.4718,0;-4.265,-3.7748,0;-3.6423,-3.7447,0;-.7437,-2.3827,0;-.9627,-1.7783,0;-8.2223,-2.7482,0;-7.701,-3.1242,0;-2.122,-5.4855,0;-1.4891,-5.598,0;-1.5949,-1.2463,0;-2.2278,-1.1337,0;-6.8789,-3.2077,0;-6.2926,-2.9442,0;-2.9732,-4.3491,0;-2.7542,-4.9534,0;-5.4849,-2.3991,0;-6.8602,-1.4089,0;-2.6236,-2.722,0;-1.7709,-2.8736,0;-8.4962,-1.355,0;-.2983,-4.8247,0;-3.7469,-2.6587,0;-4.0163,-1.6957,0;-4.3631,-2.3119,0;-5.1673,-1.3969,0;-5.9784,-.8119,0;-5.2804,-.6988,0;-1.8854,-4.5627,0;-1.2415,-3.7975,0;-1.1809,-4.502,0;-6.6051,.6454,0;-7.5674,.9176,0;-6.9501,1.2626,0;-8.9207,.3094,0;-9.3558,-.591,0;-9.5884,.0768,0;.8487,-4.91,0;1.192,-3.9708,0;1.4899,-4.6121,0;2.6324,.053,0;2.8144,-.6303,0;2.3132,-1.4956,0;1.4479,-.9944,0;.3107,-3.2248,0;-.5546,-2.7235,0;-2.1673,1.7489,0;-.433,3.2604,0;-10.0451,-2.4796,0;-.0273,-6.7195,0;
Duplicates	CHEMBL5199701
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199701.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199701.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199701.sdf