CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192705 (2535126)

Formula C₃₄H₃₆O₁₁

MW 620.65

InChIKey SUGCHGVSAZVHGN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 87

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 11

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.57

logP 3.5367

PSA 140.73

MR 154.669

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.56204

PM7_Total_Energy_ev -7909.49172

PM7_Electronic_Energy_ev -93644.48678

PM7_Dipole_Debye 8.60339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.109

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 494.12

PM7_COSMO_Volue_cubic_ang 707.95

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 10.109

PM7_Energy_Gap_ev 9.475

PM7_Global_Hardness_ev 4.7375

PM7_Global_Softness_ev 0.21108179419525067

PM7_Chemical_Potential_ev -5.3715

PM7_Electronigativity_ev 5.3715

PM7_Back_Donation_Energy_ev -1.184375

PM7_Electrophilicity_ev 3.045172796833773

OPENEYE_Name [(1~{R},2~{R},3~{S},5~{R},7~{S},8~{S},9~{R},12~{S},13~{S})-8-acetoxy-2,2',2',9,13-pentamethyl-6,16-dimethylene-6',11,15-trioxo-spiro[10,14,17-trioxapentacyclo[7.6.1.1^{7,12}.0^{1,12}.0^{2,7}]heptadecane-5,3'-tetrahydropyran]-3-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2CC3(C(=C)C45C2(C67C(=C)C(C4OC(=O)C)(OC(=O)C6(O5)C(OC7=O)C)C)C)CCC(=O)OC3(C)C

Canonical_SMILES CC(=O)O[C@H]1[C@]2(C)OC(=O)[C@]34O[C@@]51C(=C)[C@@]1(CCC(=O)OC1(C)C)C[C@@H]([C@]5([C@@]3(C2=C)C(=O)O[C@H]4C)C)OC(=O)c1ccccc1

InChI 1/C34H36O11/c1-17-29(7)25(41-20(4)35)33-18(2)31(15-14-23(36)43-28(31,5)6)16-22(42-24(37)21-12-10-9-11-13-21)30(33,8)32(17)26(38)40-19(3)34(32,45-33)27(39)44-29/h9-13,19,22,25H,1-2,14-16H2,3-8H3

InChI_3D 1S/C34H36O11/c1-17-29(7)25(41-20(4)35)33-18(2)31(15-14-23(36)43-28(31,5)6)16-22(42-24(37)21-12-10-9-11-13-21)30(33,8)32(17)26(38)40-19(3)34(32,45-33)27(39)44-29/h9-13,19,22,25H,1-2,14-16H2,3-8H3/t19-,22-,25-,29+,30-,31+,32+,33+,34-/m0/s1

AuxInfo 1/0/N:12,13,30,29,33,34,31,32,1,2,3,4,5,16,17,18,7,8,21,15,6,19,9,14,20,10,11,28,25,27,23,22,24,26,39,35,38,36,37,40,45,44,42,41,43/E:(5,6)(10,11)(12,13)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;d7;d8;s6;;s9;s16;;s18;;;s7s10;s8s17s18;s8s20;s7s20;s11s21s22;s19s22s24;s23;s15;s21;s25;s27;s28;s28;d9;d10;d11;d14;d15;s10s21;s11s25;s9s28;s24s26;s14s19;s15s20;s1;s2;s3;s4;s5;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s20;s21;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.8028,7.3134,0;2.1516,6.7925,0;4.4632,5.5055,0;-2.5756,6.8714,0;-1.4869,9.1928,0;-.4608,6.3737,0;3.2765,8.1331,0;0,3.0104,0;1.6908,10.1558,0;4.1212,6.4452,0;3.1364,6.6188,0;1.8508,5.0868,0;.866,5.2604,0;.8248,7.9058,0;-3.129,8.3919,0;-1.7876,7.4871,0;2.4936,5.8528,0;1.1668,6.9661,0;-.16,8.0795,0;-2.1297,8.4268,0;-2.5756,6.8714,0;2.8356,4.9131,0;1.6908,11.1558,0;-4.8525,8.6958,0;-1.1448,8.2531,0;-2.6977,5.1257,0;2.8356,3.1631,0;1.1122,4.6092,0;5.448,5.3319,0;-2.5407,5.872,0;-1.8289,10.1325,0;-.866,3.5104,0;2.5568,9.6558,0;-3.4047,7.4306,0;-.5021,9.0192,0;3.8204,4.7395,0;-3.129,8.3919,0;.866,3.5104,0;.8248,9.6558,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0316,6.2869,0;-.7822,5.9907,0;3.1055,8.6029,0;3.7689,8.0462,0;4.1212,6.9452,0;4.6136,6.532,0;2.7034,6.8688,0;3.3074,7.0887,0;2.2838,4.8368,0;1.6798,4.6169,0;.3736,5.1736,0;1.3172,7.9927,0;-3.0942,8.8907,0;2.1908,11.1558,0;1.1908,11.1558,0;1.6908,11.6558,0;-4.9393,8.2034,0;-5.3449,8.7826,0;-4.7656,9.1882,0;-1.2317,7.7607,0;-1.058,8.7455,0;-1.6372,8.3399,0;-2.1989,5.0908,0;-3.1965,5.1606,0;-2.7326,4.6269,0;3.3356,3.1631,0;2.3356,3.1631,0;2.8356,2.6631,0;1.1991,4.1168,0;1.0254,5.1016,0;.6198,4.5224,0;

Duplicates CHEMBL5192705

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192705.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192705.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192705.sdf

Formula	C₃₄H₃₆O₁₁
MW	620.65
InChIKey	SUGCHGVSAZVHGN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	87
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	11
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.57
logP	3.5367
PSA	140.73
MR	154.669
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.56204
PM7_Total_Energy_ev	-7909.49172
PM7_Electronic_Energy_ev	-93644.48678
PM7_Dipole_Debye	8.60339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.109
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	494.12
PM7_COSMO_Volue_cubic_ang	707.95
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	10.109
PM7_Energy_Gap_ev	9.475
PM7_Global_Hardness_ev	4.7375
PM7_Global_Softness_ev	0.21108179419525067
PM7_Chemical_Potential_ev	-5.3715
PM7_Electronigativity_ev	5.3715
PM7_Back_Donation_Energy_ev	-1.184375
PM7_Electrophilicity_ev	3.045172796833773
OPENEYE_Name	[(1~{R},2~{R},3~{S},5~{R},7~{S},8~{S},9~{R},12~{S},13~{S})-8-acetoxy-2,2',2',9,13-pentamethyl-6,16-dimethylene-6',11,15-trioxo-spiro[10,14,17-trioxapentacyclo[7.6.1.1^{7,12}.0^{1,12}.0^{2,7}]heptadecane-5,3'-tetrahydropyran]-3-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2CC3(C(=C)C45C2(C67C(=C)C(C4OC(=O)C)(OC(=O)C6(O5)C(OC7=O)C)C)C)CCC(=O)OC3(C)C
Canonical_SMILES	CC(=O)O[C@H]1[C@]2(C)OC(=O)[C@]34O[C@@]51C(=C)[C@@]1(CCC(=O)OC1(C)C)C[C@@H]([C@]5([C@@]3(C2=C)C(=O)O[C@H]4C)C)OC(=O)c1ccccc1
InChI	1/C34H36O11/c1-17-29(7)25(41-20(4)35)33-18(2)31(15-14-23(36)43-28(31,5)6)16-22(42-24(37)21-12-10-9-11-13-21)30(33,8)32(17)26(38)40-19(3)34(32,45-33)27(39)44-29/h9-13,19,22,25H,1-2,14-16H2,3-8H3
InChI_3D	1S/C34H36O11/c1-17-29(7)25(41-20(4)35)33-18(2)31(15-14-23(36)43-28(31,5)6)16-22(42-24(37)21-12-10-9-11-13-21)30(33,8)32(17)26(38)40-19(3)34(32,45-33)27(39)44-29/h9-13,19,22,25H,1-2,14-16H2,3-8H3/t19-,22-,25-,29+,30-,31+,32+,33+,34-/m0/s1
AuxInfo	1/0/N:12,13,30,29,33,34,31,32,1,2,3,4,5,16,17,18,7,8,21,15,6,19,9,14,20,10,11,28,25,27,23,22,24,26,39,35,38,36,37,40,45,44,42,41,43/E:(5,6)(10,11)(12,13)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;d7;d8;s6;;s9;s16;;s18;;;s7s10;s8s17s18;s8s20;s7s20;s11s21s22;s19s22s24;s23;s15;s21;s25;s27;s28;s28;d9;d10;d11;d14;d15;s10s21;s11s25;s9s28;s24s26;s14s19;s15s20;s1;s2;s3;s4;s5;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s20;s21;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.8028,7.3134,0;2.1516,6.7925,0;4.4632,5.5055,0;-2.5756,6.8714,0;-1.4869,9.1928,0;-.4608,6.3737,0;3.2765,8.1331,0;0,3.0104,0;1.6908,10.1558,0;4.1212,6.4452,0;3.1364,6.6188,0;1.8508,5.0868,0;.866,5.2604,0;.8248,7.9058,0;-3.129,8.3919,0;-1.7876,7.4871,0;2.4936,5.8528,0;1.1668,6.9661,0;-.16,8.0795,0;-2.1297,8.4268,0;-2.5756,6.8714,0;2.8356,4.9131,0;1.6908,11.1558,0;-4.8525,8.6958,0;-1.1448,8.2531,0;-2.6977,5.1257,0;2.8356,3.1631,0;1.1122,4.6092,0;5.448,5.3319,0;-2.5407,5.872,0;-1.8289,10.1325,0;-.866,3.5104,0;2.5568,9.6558,0;-3.4047,7.4306,0;-.5021,9.0192,0;3.8204,4.7395,0;-3.129,8.3919,0;.866,3.5104,0;.8248,9.6558,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0316,6.2869,0;-.7822,5.9907,0;3.1055,8.6029,0;3.7689,8.0462,0;4.1212,6.9452,0;4.6136,6.532,0;2.7034,6.8688,0;3.3074,7.0887,0;2.2838,4.8368,0;1.6798,4.6169,0;.3736,5.1736,0;1.3172,7.9927,0;-3.0942,8.8907,0;2.1908,11.1558,0;1.1908,11.1558,0;1.6908,11.6558,0;-4.9393,8.2034,0;-5.3449,8.7826,0;-4.7656,9.1882,0;-1.2317,7.7607,0;-1.058,8.7455,0;-1.6372,8.3399,0;-2.1989,5.0908,0;-3.1965,5.1606,0;-2.7326,4.6269,0;3.3356,3.1631,0;2.3356,3.1631,0;2.8356,2.6631,0;1.1991,4.1168,0;1.0254,5.1016,0;.6198,4.5224,0;
Duplicates	CHEMBL5192705
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192705.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192705.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192705.sdf