CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189179 (2531232)

Formula C₃₆H₄₄O₆

MW 572.74

InChIKey QXIDKIYUPSBNOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.44

logP 7.1118

PSA 78.9

MR 167.686

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.30658

PM7_Total_Energy_ev -6785.33441

PM7_Electronic_Energy_ev -73875.71356

PM7_Dipole_Debye 6.83131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.291

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 566.2

PM7_COSMO_Volue_cubic_ang 751.25

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.291

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -4.3285

PM7_Electronigativity_ev 4.3285

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 2.3641529652996844

OPENEYE_Name [(2~{Z},4~{Z},6~{S})-6-[(1~{S},3~{R},6~{R},7~{S},9~{E},11~{R})-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.0^{3,7}]tetradeca-9,13-dienyl]-2-methyl-hepta-2,4-dienyl] (~{E})-3-(2,5-dimethoxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1OC)C=CC(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C)OC

Canonical_SMILES O=CC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(/COC(=O)/C=C/c1cc(OC)ccc1OC)C)C

InChI 1/C36H44O6/c1-23(22-42-34(39)15-11-26-19-28(40-5)12-14-33(26)41-6)8-7-9-24(2)29-16-17-36(4)20-30-25(3)18-32(38)35(30)27(21-37)10-13-31(29)36/h7-12,14-15,18-19,21,24,29-31,35H,13,16-17,20,22H2,1-6H3

InChI_3D 1S/C36H44O6/c1-23(22-42-34(39)15-11-26-19-28(40-5)12-14-33(26)41-6)8-7-9-24(2)29-16-17-36(4)20-30-25(3)18-32(38)35(30)27(21-37)10-13-31(29)36/h7-12,14-15,18-19,21,24,29-31,35H,13,16-17,20,22H2,1-6H3/b9-7-,15-11+,23-8-,27-10-/t24-,29+,30+,31-,35-,36+/m0/s1

AuxInfo 1/0/N:30,32,29,31,33,34,15,16,17,8,12,1,20,2,14,21,22,7,3,23,13,35,18,36,10,4,9,5,27,25,26,11,6,19,24,28,38,37,39,40,41,42/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;w8;d7;s7;s4;s9;w12;;s15;w15;w16;s14;s8;;s21;;s9s11;s10s23s24;s20;s21s26;s22s23s26;s10;s18;s28;;;;s18;s17s27s32;d11;d13;d19;s5s33;s6s34;s19s35;s1;s2;s3;s7;s8;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;12.4566,7.153,0;9.0638,7.8475,0;10.0519,8.001,0;12,6.2633,0;11.7516,7.8622,0;1.735,2.0001,0;10.2883,8.9727,0;1.7379,3.0001,0;5.2138,6.9899,0;4.3463,6.4925,0;6.0784,6.4873,0;4.3434,5.4925,0;2.6054,3.4976,0;8.4736,7.0402,0;8.1226,4.5147,0;9.1226,4.5118,0;10.4226,5.6154,0;10.8592,7.4108,0;11.0127,6.4227,0;8.6272,6.0521,0;7.8164,5.4667,0;9.4344,5.4619,0;12.4513,5.371,0;5.2079,4.9899,0;9.6707,6.4336,0;6.4484,7.8523,0;.866,-1.5,0;-.866,3.5104,0;3.4759,4.995,0;6.9459,6.9848,0;11.9109,8.8494,0;9.5649,9.6632,0;3.47,2.995,0;0,-1,0;0,3.0104,0;2.6084,4.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;12.9507,7.2298,0;8.8038,8.2746,0;2.1673,1.7489,0;10.7681,9.1133,0;1.3057,3.2514,0;5.2153,7.4899,0;3.9141,6.7437,0;6.0769,5.9873,0;8.1601,7.4297,0;8.0163,6.8382,0;7.6332,4.4122,0;8.1734,4.0173,0;9.0689,4.0147,0;9.6114,4.4064,0;10.3688,5.1183,0;10.8888,5.4349,0;10.8999,7.9092,0;11.3673,6.7752,0;8.6257,5.5521,0;7.359,5.2647,0;12.8975,5.5967,0;12.0052,5.1453,0;12.677,4.9248,0;5.4592,5.4222,0;4.9567,4.5576,0;5.6402,4.7386,0;10.1566,6.3154,0;9.1849,6.5517,0;9.7889,6.9194,0;6.8822,8.101,0;6.0147,7.6036,0;6.1997,8.286,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.7246,4.5613,0;3.2272,5.4288,0;7.3796,7.2335,0;

Duplicates CHEMBL5189179

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189179.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189179.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189179.sdf

Formula	C₃₆H₄₄O₆
MW	572.74
InChIKey	QXIDKIYUPSBNOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.44
logP	7.1118
PSA	78.9
MR	167.686
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.30658
PM7_Total_Energy_ev	-6785.33441
PM7_Electronic_Energy_ev	-73875.71356
PM7_Dipole_Debye	6.83131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.291
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	566.2
PM7_COSMO_Volue_cubic_ang	751.25
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.291
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-4.3285
PM7_Electronigativity_ev	4.3285
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	2.3641529652996844
OPENEYE_Name	[(2~{Z},4~{Z},6~{S})-6-[(1~{S},3~{R},6~{R},7~{S},9~{E},11~{R})-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.0^{3,7}]tetradeca-9,13-dienyl]-2-methyl-hepta-2,4-dienyl] (~{E})-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1OC)C=CC(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C)OC
Canonical_SMILES	O=CC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(/COC(=O)/C=C/c1cc(OC)ccc1OC)C)C
InChI	1/C36H44O6/c1-23(22-42-34(39)15-11-26-19-28(40-5)12-14-33(26)41-6)8-7-9-24(2)29-16-17-36(4)20-30-25(3)18-32(38)35(30)27(21-37)10-13-31(29)36/h7-12,14-15,18-19,21,24,29-31,35H,13,16-17,20,22H2,1-6H3
InChI_3D	1S/C36H44O6/c1-23(22-42-34(39)15-11-26-19-28(40-5)12-14-33(26)41-6)8-7-9-24(2)29-16-17-36(4)20-30-25(3)18-32(38)35(30)27(21-37)10-13-31(29)36/h7-12,14-15,18-19,21,24,29-31,35H,13,16-17,20,22H2,1-6H3/b9-7-,15-11+,23-8-,27-10-/t24-,29+,30+,31-,35-,36+/m0/s1
AuxInfo	1/0/N:30,32,29,31,33,34,15,16,17,8,12,1,20,2,14,21,22,7,3,23,13,35,18,36,10,4,9,5,27,25,26,11,6,19,24,28,38,37,39,40,41,42/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;w8;d7;s7;s4;s9;w12;;s15;w15;w16;s14;s8;;s21;;s9s11;s10s23s24;s20;s21s26;s22s23s26;s10;s18;s28;;;;s18;s17s27s32;d11;d13;d19;s5s33;s6s34;s19s35;s1;s2;s3;s7;s8;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;12.4566,7.153,0;9.0638,7.8475,0;10.0519,8.001,0;12,6.2633,0;11.7516,7.8622,0;1.735,2.0001,0;10.2883,8.9727,0;1.7379,3.0001,0;5.2138,6.9899,0;4.3463,6.4925,0;6.0784,6.4873,0;4.3434,5.4925,0;2.6054,3.4976,0;8.4736,7.0402,0;8.1226,4.5147,0;9.1226,4.5118,0;10.4226,5.6154,0;10.8592,7.4108,0;11.0127,6.4227,0;8.6272,6.0521,0;7.8164,5.4667,0;9.4344,5.4619,0;12.4513,5.371,0;5.2079,4.9899,0;9.6707,6.4336,0;6.4484,7.8523,0;.866,-1.5,0;-.866,3.5104,0;3.4759,4.995,0;6.9459,6.9848,0;11.9109,8.8494,0;9.5649,9.6632,0;3.47,2.995,0;0,-1,0;0,3.0104,0;2.6084,4.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;12.9507,7.2298,0;8.8038,8.2746,0;2.1673,1.7489,0;10.7681,9.1133,0;1.3057,3.2514,0;5.2153,7.4899,0;3.9141,6.7437,0;6.0769,5.9873,0;8.1601,7.4297,0;8.0163,6.8382,0;7.6332,4.4122,0;8.1734,4.0173,0;9.0689,4.0147,0;9.6114,4.4064,0;10.3688,5.1183,0;10.8888,5.4349,0;10.8999,7.9092,0;11.3673,6.7752,0;8.6257,5.5521,0;7.359,5.2647,0;12.8975,5.5967,0;12.0052,5.1453,0;12.677,4.9248,0;5.4592,5.4222,0;4.9567,4.5576,0;5.6402,4.7386,0;10.1566,6.3154,0;9.1849,6.5517,0;9.7889,6.9194,0;6.8822,8.101,0;6.0147,7.6036,0;6.1997,8.286,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.7246,4.5613,0;3.2272,5.4288,0;7.3796,7.2335,0;
Duplicates	CHEMBL5189179
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189179.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189179.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189179.sdf