CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194295 (2536898)

Formula C₃₇H₅₀O₉

MW 638.8

InChIKey BJMGTPRVKKRSCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 9

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 4.4572

PSA 150.59

MR 173.707

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.69753

PM7_Total_Energy_ev -7876.74824

PM7_Electronic_Energy_ev -89930.4405

PM7_Dipole_Debye 1.48707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 623.32

PM7_COSMO_Volue_cubic_ang 795.1

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 9.299

PM7_Global_Hardness_ev 4.6495

PM7_Global_Softness_ev 0.21507688998817076

PM7_Chemical_Potential_ev -5.2665

PM7_Electronigativity_ev 5.2665

PM7_Back_Donation_Energy_ev -1.162375

PM7_Electrophilicity_ev 2.9826887030863536

OPENEYE_Name [(1~{S},2~{S},6~{S},7~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-13-decanoyloxy-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C(C3(C4C=C(C(=O)C4(C(C(=CC3C5C2(C5(C)C)OC(=O)CCCCCCCCC)CO)O)O)C)O)C

Canonical_SMILES CCCCCCCCCC(=O)O[C@@]12C([C@H]2[C@H]2[C@@]([C@@H]([C@H]1OC(=O)c1ccccc1)C)(O)[C@@H]1C=C(C(=O)[C@]1([C@@H](C(=C2)CO)O)O)C)(C)C

InChI 1/C37H50O9/c1-6-7-8-9-10-11-15-18-28(39)46-37-29(34(37,4)5)26-20-25(21-38)31(41)36(44)27(19-22(2)30(36)40)35(26,43)23(3)32(37)45-33(42)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26-27,29,31-32,38,41,43-44H,6-11,15,18,21H2,1-5H3

InChI_3D 1S/C37H50O9/c1-6-7-8-9-10-11-15-18-28(39)46-37-29(34(37,4)5)26-20-25(21-38)31(41)36(44)27(19-22(2)30(36)40)35(26,43)23(3)32(37)45-33(42)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26-27,29,31-32,38,41,43-44H,6-11,15,18,21H2,1-5H3/t23-,26+,27+,29-,31-,32-,35-,36-,37-/m1/s1

AuxInfo 1/0/N:28,24,25,26,27,31,33,35,37,36,34,1,2,3,32,4,5,30,7,8,29,9,18,6,10,15,14,13,17,11,16,19,12,23,21,20,22,44,40,38,41,39,43,42,45,46/E:(4,5)(13,14)(16,17)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s9;s6;;s7;s8;s10;s15;;s18;s11s14s16;s14s15s18;s17s19;s17s22;s9;s18;s23;s23;;s10;s13;s28;s30;s31;s32;s33;s34;s35s36;d11;d12;d13;s16;s20;s21;s29;s12s19;s13s22;s1;s2;s3;s4;s5;s7;s8;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s41;s42;s43;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.3079,7.929,0;-2.9014,7.4542,0;.5352,8.9028,0;-2.8515,8.4529,0;-.3206,9.42,0;0,3.0104,0;-3.6689,6.6701,0;-.6885,7.8444,0;-2.1516,6.7925,0;-2.0396,9.0367,0;-2.4936,5.8528,0;-.524,6.2001,0;-.866,5.2604,0;-1.077,8.7658,0;-1.1668,6.9661,0;-1.8508,5.0868,0;-2.8356,4.9131,0;1.4567,9.2913,0;.9915,5.3251,0;-4.5591,5.217,0;-2.8356,3.9131,0;-12.1262,9.7483,0;-3.7298,8.9312,0;-4.6086,7.0121,0;-11.1865,9.4063,0;-5.5483,7.3541,0;-10.2468,9.0642,0;-6.488,7.6962,0;-9.3071,8.7222,0;-7.4277,8.0382,0;-8.3674,8.3802,0;-.4053,10.4164,0;.866,3.5104,0;-2.9029,7.3129,0;-1.5613,9.9149,0;-1.7387,8.0161,0;-1.5088,6.0264,0;-4.608,9.4094,0;-.866,3.5104,0;-3.4953,5.6853,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.635,7.5509,0;-3.3621,7.26,0;-.4152,7.4257,0;-2.0162,7.2738,0;-2.4145,9.3675,0;-2.9635,6.0238,0;-.2026,6.5831,0;-.3736,5.1736,0;1.2625,9.752,0;1.6509,8.8305,0;1.9175,9.4855,0;.7415,4.8921,0;1.2415,5.7581,0;1.4246,5.0751,0;-4.4722,5.7094,0;-4.6459,4.7246,0;-5.0515,5.3038,0;-3.3356,3.9131,0;-2.3356,3.9131,0;-2.8356,3.4131,0;-12.2972,9.2784,0;-11.9552,10.2181,0;-12.596,9.9193,0;-3.4906,9.3703,0;-3.9689,8.4921,0;-4.4376,7.482,0;-4.7796,6.5423,0;-11.0155,9.8761,0;-11.3575,8.9364,0;-5.3773,7.824,0;-5.7193,6.8843,0;-10.0758,9.5341,0;-10.4178,8.5944,0;-6.317,8.166,0;-6.659,7.2263,0;-9.1361,9.1921,0;-9.4781,8.2524,0;-7.5987,7.5683,0;-7.2567,8.508,0;-8.1964,8.85,0;-8.5384,7.9104,0;-1.8221,10.3415,0;-2.2287,8.1151,0;-2.0012,5.9396,0;-4.6204,9.9093,0;

Duplicates CHEMBL5194295

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194295.sdf

Formula	C₃₇H₅₀O₉
MW	638.8
InChIKey	BJMGTPRVKKRSCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	9
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	4.4572
PSA	150.59
MR	173.707
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.69753
PM7_Total_Energy_ev	-7876.74824
PM7_Electronic_Energy_ev	-89930.4405
PM7_Dipole_Debye	1.48707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	623.32
PM7_COSMO_Volue_cubic_ang	795.1
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	9.299
PM7_Global_Hardness_ev	4.6495
PM7_Global_Softness_ev	0.21507688998817076
PM7_Chemical_Potential_ev	-5.2665
PM7_Electronigativity_ev	5.2665
PM7_Back_Donation_Energy_ev	-1.162375
PM7_Electrophilicity_ev	2.9826887030863536
OPENEYE_Name	[(1~{S},2~{S},6~{S},7~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-13-decanoyloxy-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C(C3(C4C=C(C(=O)C4(C(C(=CC3C5C2(C5(C)C)OC(=O)CCCCCCCCC)CO)O)O)C)O)C
Canonical_SMILES	CCCCCCCCCC(=O)O[C@@]12C([C@H]2[C@H]2[C@@]([C@@H]([C@H]1OC(=O)c1ccccc1)C)(O)[C@@H]1C=C(C(=O)[C@]1([C@@H](C(=C2)CO)O)O)C)(C)C
InChI	1/C37H50O9/c1-6-7-8-9-10-11-15-18-28(39)46-37-29(34(37,4)5)26-20-25(21-38)31(41)36(44)27(19-22(2)30(36)40)35(26,43)23(3)32(37)45-33(42)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26-27,29,31-32,38,41,43-44H,6-11,15,18,21H2,1-5H3
InChI_3D	1S/C37H50O9/c1-6-7-8-9-10-11-15-18-28(39)46-37-29(34(37,4)5)26-20-25(21-38)31(41)36(44)27(19-22(2)30(36)40)35(26,43)23(3)32(37)45-33(42)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26-27,29,31-32,38,41,43-44H,6-11,15,18,21H2,1-5H3/t23-,26+,27+,29-,31-,32-,35-,36-,37-/m1/s1
AuxInfo	1/0/N:28,24,25,26,27,31,33,35,37,36,34,1,2,3,32,4,5,30,7,8,29,9,18,6,10,15,14,13,17,11,16,19,12,23,21,20,22,44,40,38,41,39,43,42,45,46/E:(4,5)(13,14)(16,17)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s9;s6;;s7;s8;s10;s15;;s18;s11s14s16;s14s15s18;s17s19;s17s22;s9;s18;s23;s23;;s10;s13;s28;s30;s31;s32;s33;s34;s35s36;d11;d12;d13;s16;s20;s21;s29;s12s19;s13s22;s1;s2;s3;s4;s5;s7;s8;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s41;s42;s43;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.3079,7.929,0;-2.9014,7.4542,0;.5352,8.9028,0;-2.8515,8.4529,0;-.3206,9.42,0;0,3.0104,0;-3.6689,6.6701,0;-.6885,7.8444,0;-2.1516,6.7925,0;-2.0396,9.0367,0;-2.4936,5.8528,0;-.524,6.2001,0;-.866,5.2604,0;-1.077,8.7658,0;-1.1668,6.9661,0;-1.8508,5.0868,0;-2.8356,4.9131,0;1.4567,9.2913,0;.9915,5.3251,0;-4.5591,5.217,0;-2.8356,3.9131,0;-12.1262,9.7483,0;-3.7298,8.9312,0;-4.6086,7.0121,0;-11.1865,9.4063,0;-5.5483,7.3541,0;-10.2468,9.0642,0;-6.488,7.6962,0;-9.3071,8.7222,0;-7.4277,8.0382,0;-8.3674,8.3802,0;-.4053,10.4164,0;.866,3.5104,0;-2.9029,7.3129,0;-1.5613,9.9149,0;-1.7387,8.0161,0;-1.5088,6.0264,0;-4.608,9.4094,0;-.866,3.5104,0;-3.4953,5.6853,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.635,7.5509,0;-3.3621,7.26,0;-.4152,7.4257,0;-2.0162,7.2738,0;-2.4145,9.3675,0;-2.9635,6.0238,0;-.2026,6.5831,0;-.3736,5.1736,0;1.2625,9.752,0;1.6509,8.8305,0;1.9175,9.4855,0;.7415,4.8921,0;1.2415,5.7581,0;1.4246,5.0751,0;-4.4722,5.7094,0;-4.6459,4.7246,0;-5.0515,5.3038,0;-3.3356,3.9131,0;-2.3356,3.9131,0;-2.8356,3.4131,0;-12.2972,9.2784,0;-11.9552,10.2181,0;-12.596,9.9193,0;-3.4906,9.3703,0;-3.9689,8.4921,0;-4.4376,7.482,0;-4.7796,6.5423,0;-11.0155,9.8761,0;-11.3575,8.9364,0;-5.3773,7.824,0;-5.7193,6.8843,0;-10.0758,9.5341,0;-10.4178,8.5944,0;-6.317,8.166,0;-6.659,7.2263,0;-9.1361,9.1921,0;-9.4781,8.2524,0;-7.5987,7.5683,0;-7.2567,8.508,0;-8.1964,8.85,0;-8.5384,7.9104,0;-1.8221,10.3415,0;-2.2287,8.1151,0;-2.0012,5.9396,0;-4.6204,9.9093,0;
Duplicates	CHEMBL5194295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194295.sdf