CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193715 (2536246)

Formula C₂₆H₂₈O₇

MW 452.5

InChIKey HUGHEPORPIISPW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.964

PSA 102.29

MR 122.087

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.65542

PM7_Total_Energy_ev -5635.75118

PM7_Electronic_Energy_ev -51771.66004

PM7_Dipole_Debye 4.86818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 440.14

PM7_COSMO_Volue_cubic_ang 541.81

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.440157129344999

OPENEYE_Name [(1~{R},2~{S},6~{R},7~{S},9~{Z},11~{S})-11-(3,4-dihydroxyphenyl)-9,13-dimethyl-5-methylene-4-oxo-3,14-dioxatricyclo[9.2.1.0^{2,6}]tetradeca-9,12-dien-7-yl] (~{E})-2-methylbut-2-enoate

SMILES c1cc(c(cc1C23C=C(CC(C4C(=C)C(=O)OC4C(O2)C(=C3)C)OC(=O)C(=CC)C)C)O)O

Canonical_SMILES C/C=C(/C(=O)O[C@H]1C/C(=C[C@@]2(O[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C2)C)c1ccc(c(c1)O)O)/C)C

InChI 1/C26H28O7/c1-6-14(3)24(29)31-20-9-13(2)11-26(17-7-8-18(27)19(28)10-17)12-15(4)22(33-26)23-21(20)16(5)25(30)32-23/h6-8,10-12,20-23,27-28H,5,9H2,1-4H3

InChI_3D 1S/C26H28O7/c1-6-14(3)24(29)31-20-9-13(2)11-26(17-7-8-18(27)19(28)10-17)12-15(4)22(33-26)23-21(20)16(5)25(30)32-23/h6-8,10-12,20-23,27-28H,5,9H2,1-4H3/b13-11-,14-6+/t20-,21+,22+,23-,26-/m0/s1

AuxInfo 1/0/N:25,23,26,24,13,14,1,2,17,3,7,8,9,15,10,11,4,5,6,21,19,18,20,16,12,22,31,32,28,27,33,29,30/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;w7;d8;;s11;d11;;w14;s15;s9;s10;s11;s18s19;s17s19;s4s7s8;s9;s10;s14;s15;d12;d16;s12s20;s18s22;s5;s6;s16s21;s1;s2;s3;s7;s8;s13;s13;s14;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;s32;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.7898,.5333,0;11.3523,3.332,0;3.7845,.6363,0;10.4393,3.7401,0;6.4265,1.6461,0;7.2364,2.2327,0;6.5296,.6515,0;5.8248,5.2011,0;6.4114,4.3912,0;6.0034,3.4783,0;4.1926,1.5493,0;9.7691,2.9979,0;5.5136,2.0542,0;8.9592,2.4113,0;4.6006,2.4623,0;2.3818,-.3797,0;4.8111,-.7809,0;10.2328,4.7185,0;4.8301,5.098,0;7.4061,4.4943,0;7.1333,3.2274,0;6.59,2.6684,0;8.1494,1.8247,0;10.2678,2.1312,0;-1.735,2.0001,0;0,3.0104,0;5.0087,3.3752,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.4965,.9382,0;11.7856,3.5814,0;6.9861,.4474,0;6.1247,.3582,0;6.0288,5.6576,0;4.649,1.3453,0;3.7361,1.7533,0;9.4351,3.37,0;5.7176,2.5107,0;9.2525,2.0064,0;4.1442,2.6663,0;5.216,-.4876,0;4.4061,-1.0742,0;5.1044,-1.1859,0;9.7436,4.6153,0;10.722,4.8218,0;10.1296,5.2077,0;4.7786,5.5954,0;4.8817,4.6007,0;4.3328,5.0465,0;7.4576,3.997,0;7.3546,4.9917,0;7.9034,4.5459,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates CHEMBL5193715

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193715.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193715.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193715.sdf

Formula	C₂₆H₂₈O₇
MW	452.5
InChIKey	HUGHEPORPIISPW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.964
PSA	102.29
MR	122.087
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.65542
PM7_Total_Energy_ev	-5635.75118
PM7_Electronic_Energy_ev	-51771.66004
PM7_Dipole_Debye	4.86818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	440.14
PM7_COSMO_Volue_cubic_ang	541.81
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.440157129344999
OPENEYE_Name	[(1~{R},2~{S},6~{R},7~{S},9~{Z},11~{S})-11-(3,4-dihydroxyphenyl)-9,13-dimethyl-5-methylene-4-oxo-3,14-dioxatricyclo[9.2.1.0^{2,6}]tetradeca-9,12-dien-7-yl] (~{E})-2-methylbut-2-enoate
SMILES	c1cc(c(cc1C23C=C(CC(C4C(=C)C(=O)OC4C(O2)C(=C3)C)OC(=O)C(=CC)C)C)O)O
Canonical_SMILES	C/C=C(/C(=O)O[C@H]1C/C(=C[C@@]2(O[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C2)C)c1ccc(c(c1)O)O)/C)C
InChI	1/C26H28O7/c1-6-14(3)24(29)31-20-9-13(2)11-26(17-7-8-18(27)19(28)10-17)12-15(4)22(33-26)23-21(20)16(5)25(30)32-23/h6-8,10-12,20-23,27-28H,5,9H2,1-4H3
InChI_3D	1S/C26H28O7/c1-6-14(3)24(29)31-20-9-13(2)11-26(17-7-8-18(27)19(28)10-17)12-15(4)22(33-26)23-21(20)16(5)25(30)32-23/h6-8,10-12,20-23,27-28H,5,9H2,1-4H3/b13-11-,14-6+/t20-,21+,22+,23-,26-/m0/s1
AuxInfo	1/0/N:25,23,26,24,13,14,1,2,17,3,7,8,9,15,10,11,4,5,6,21,19,18,20,16,12,22,31,32,28,27,33,29,30/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;w7;d8;;s11;d11;;w14;s15;s9;s10;s11;s18s19;s17s19;s4s7s8;s9;s10;s14;s15;d12;d16;s12s20;s18s22;s5;s6;s16s21;s1;s2;s3;s7;s8;s13;s13;s14;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;s32;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.7898,.5333,0;11.3523,3.332,0;3.7845,.6363,0;10.4393,3.7401,0;6.4265,1.6461,0;7.2364,2.2327,0;6.5296,.6515,0;5.8248,5.2011,0;6.4114,4.3912,0;6.0034,3.4783,0;4.1926,1.5493,0;9.7691,2.9979,0;5.5136,2.0542,0;8.9592,2.4113,0;4.6006,2.4623,0;2.3818,-.3797,0;4.8111,-.7809,0;10.2328,4.7185,0;4.8301,5.098,0;7.4061,4.4943,0;7.1333,3.2274,0;6.59,2.6684,0;8.1494,1.8247,0;10.2678,2.1312,0;-1.735,2.0001,0;0,3.0104,0;5.0087,3.3752,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.4965,.9382,0;11.7856,3.5814,0;6.9861,.4474,0;6.1247,.3582,0;6.0288,5.6576,0;4.649,1.3453,0;3.7361,1.7533,0;9.4351,3.37,0;5.7176,2.5107,0;9.2525,2.0064,0;4.1442,2.6663,0;5.216,-.4876,0;4.4061,-1.0742,0;5.1044,-1.1859,0;9.7436,4.6153,0;10.722,4.8218,0;10.1296,5.2077,0;4.7786,5.5954,0;4.8817,4.6007,0;4.3328,5.0465,0;7.4576,3.997,0;7.3546,4.9917,0;7.9034,4.5459,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	CHEMBL5193715
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193715.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193715.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193715.sdf