CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187241 (2529137)

Formula C₂₆H₃₆O₅

MW 428.57

InChIKey RZSRHDHDZSNRMI-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 9

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 4.4341

PSA 82.59

MR 121.962

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.35788

PM7_Total_Energy_ev -5153.83732

PM7_Electronic_Energy_ev -48487.59964

PM7_Dipole_Debye 4.09924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 452.72

PM7_COSMO_Volue_cubic_ang 558.16

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -5.231

PM7_Electronigativity_ev 5.231

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 3.3476096158551503

OPENEYE_Name (2~{E},4~{E},6~{E})-7-[(1~{a}~{R},2~{S},3~{S},3~{a}~{R},7~{a}~{R},7~{b}~{R})-2-hydroxy-1~{a},6-dimethyl-2-[(2~{S},3~{R})-2-methyl-3-[(1~{R})-1-methylpropyl]oxiran-2-yl]-3,3~{a},4,7,7~{a},7~{b}-hexahydronaphtho[1,2-b]oxiren-3-yl]hepta-2,4,6-trienoic acid

SMILES C1=C(CC2C(C1)C(C(C3(C2O3)C)(C4(C(O4)C(C)CC)C)O)C=CC=CC=CC(=O)O)C

Canonical_SMILES CC[C@H]([C@H]1O[C@]1(C)[C@@]1(O)[C@@H](/C=C/C=C/C=C/C(=O)O)[C@@H]2CC=C(C[C@H]2[C@@H]2[C@@]1(C)O2)C)C

InChI 1/C26H36O5/c1-6-17(3)22-24(4,30-22)26(29)20(11-9-7-8-10-12-21(27)28)18-14-13-16(2)15-19(18)23-25(26,5)31-23/h7-13,17-20,22-23,29H,6,14-15H2,1-5H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H36O5/c1-6-17(3)22-24(4,30-22)26(29)20(11-9-7-8-10-12-21(27)28)18-14-13-16(2)15-19(18)23-25(26,5)31-23/h7-13,17-20,22-23,29H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t17-,18-,19-,20+,22-,23-,24+,25-,26+/m1/s1

AuxInfo 1/1/N:23,20,24,22,21,25,4,3,7,5,8,6,1,10,11,2,26,13,14,12,9,16,15,19,18,17,27,30,31,29,28/E:(27,28)/F:23,20,24,22,21,25,4,3,7,5,8,6,1,10,11,2,26,13,14,12,9,16,15,19,18,17,30,27,31,29,28/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;w5;s4;w7;s6;s1;s2;s8;s10s12;s11s13;s14;;s12;s15s17;s16s17;s2;s18;s19;;;s23;s16s24s25;d9;s15s18;s16s19;s9;s17;s1;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;s31;/rC:;.0051,1.0055,0;3.6544,-4.5103,0;4.0036,-3.5733,0;4.2914,-5.2813,0;3.9422,-6.2183,0;3.3667,-2.8024,0;3.7158,-1.8653,0;4.5792,-6.9892,0;.8635,-.5043,0;.8736,1.5066,0;2.6012,-.5162,0;1.7368,-.0104,0;1.7426,.9967,0;2.6129,1.4979,0;6.0697,.7732,0;3.4769,-.0205,0;3.4782,.9874,0;5.2014,.277,0;-.8596,1.5078,0;4.4782,.9821,0;5.7933,-1.3699,0;8.0098,3.0614,0;7.4791,.8892,0;7.3631,2.2986,0;6.7164,1.5359,0;5.5653,-6.8231,0;3.4876,1.992,0;5.2048,1.2789,0;4.23,-7.9263,0;3.8132,-.9623,0;-.4343,-.2478,0;3.1614,-4.5934,0;4.4967,-3.4902,0;4.7844,-5.1982,0;3.4492,-6.3014,0;2.8736,-2.8854,0;4.2089,-1.7822,0;1.182,-.8898,0;.5397,-.8853,0;.5532,1.8904,0;1.1968,1.8881,0;2.2772,-.8971,0;1.3056,.2428,0;2.1748,.7452,0;2.3652,1.9322,0;6.3892,.3886,0;-1.1107,1.0755,0;-1.2919,1.759,0;-.6084,1.9402,0;4.4808,1.4821,0;4.4755,.4821,0;4.9782,.9794,0;5.3227,-1.539,0;6.2638,-1.2008,0;5.9624,-1.8404,0;8.3912,2.738,0;7.6284,3.3847,0;8.3332,3.4427,0;7.8025,1.2706,0;7.8605,.5658,0;7.1557,.5078,0;7.7445,1.9753,0;6.9817,2.622,0;6.335,1.8593,0;4.5485,-8.3118,0;3.4895,-1.3433,0;

Duplicates CHEMBL5187241

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187241.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187241.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187241.sdf

Formula	C₂₆H₃₆O₅
MW	428.57
InChIKey	RZSRHDHDZSNRMI-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	9
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	4.4341
PSA	82.59
MR	121.962
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.35788
PM7_Total_Energy_ev	-5153.83732
PM7_Electronic_Energy_ev	-48487.59964
PM7_Dipole_Debye	4.09924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	452.72
PM7_COSMO_Volue_cubic_ang	558.16
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-5.231
PM7_Electronigativity_ev	5.231
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	3.3476096158551503
OPENEYE_Name	(2~{E},4~{E},6~{E})-7-[(1~{a}~{R},2~{S},3~{S},3~{a}~{R},7~{a}~{R},7~{b}~{R})-2-hydroxy-1~{a},6-dimethyl-2-[(2~{S},3~{R})-2-methyl-3-[(1~{R})-1-methylpropyl]oxiran-2-yl]-3,3~{a},4,7,7~{a},7~{b}-hexahydronaphtho[1,2-b]oxiren-3-yl]hepta-2,4,6-trienoic acid
SMILES	C1=C(CC2C(C1)C(C(C3(C2O3)C)(C4(C(O4)C(C)CC)C)O)C=CC=CC=CC(=O)O)C
Canonical_SMILES	CC[C@H]([C@H]1O[C@]1(C)[C@@]1(O)[C@@H](/C=C/C=C/C=C/C(=O)O)[C@@H]2CC=C(C[C@H]2[C@@H]2[C@@]1(C)O2)C)C
InChI	1/C26H36O5/c1-6-17(3)22-24(4,30-22)26(29)20(11-9-7-8-10-12-21(27)28)18-14-13-16(2)15-19(18)23-25(26,5)31-23/h7-13,17-20,22-23,29H,6,14-15H2,1-5H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H36O5/c1-6-17(3)22-24(4,30-22)26(29)20(11-9-7-8-10-12-21(27)28)18-14-13-16(2)15-19(18)23-25(26,5)31-23/h7-13,17-20,22-23,29H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t17-,18-,19-,20+,22-,23-,24+,25-,26+/m1/s1
AuxInfo	1/1/N:23,20,24,22,21,25,4,3,7,5,8,6,1,10,11,2,26,13,14,12,9,16,15,19,18,17,27,30,31,29,28/E:(27,28)/F:23,20,24,22,21,25,4,3,7,5,8,6,1,10,11,2,26,13,14,12,9,16,15,19,18,17,30,27,31,29,28/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;w5;s4;w7;s6;s1;s2;s8;s10s12;s11s13;s14;;s12;s15s17;s16s17;s2;s18;s19;;;s23;s16s24s25;d9;s15s18;s16s19;s9;s17;s1;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;s31;/rC:;.0051,1.0055,0;3.6544,-4.5103,0;4.0036,-3.5733,0;4.2914,-5.2813,0;3.9422,-6.2183,0;3.3667,-2.8024,0;3.7158,-1.8653,0;4.5792,-6.9892,0;.8635,-.5043,0;.8736,1.5066,0;2.6012,-.5162,0;1.7368,-.0104,0;1.7426,.9967,0;2.6129,1.4979,0;6.0697,.7732,0;3.4769,-.0205,0;3.4782,.9874,0;5.2014,.277,0;-.8596,1.5078,0;4.4782,.9821,0;5.7933,-1.3699,0;8.0098,3.0614,0;7.4791,.8892,0;7.3631,2.2986,0;6.7164,1.5359,0;5.5653,-6.8231,0;3.4876,1.992,0;5.2048,1.2789,0;4.23,-7.9263,0;3.8132,-.9623,0;-.4343,-.2478,0;3.1614,-4.5934,0;4.4967,-3.4902,0;4.7844,-5.1982,0;3.4492,-6.3014,0;2.8736,-2.8854,0;4.2089,-1.7822,0;1.182,-.8898,0;.5397,-.8853,0;.5532,1.8904,0;1.1968,1.8881,0;2.2772,-.8971,0;1.3056,.2428,0;2.1748,.7452,0;2.3652,1.9322,0;6.3892,.3886,0;-1.1107,1.0755,0;-1.2919,1.759,0;-.6084,1.9402,0;4.4808,1.4821,0;4.4755,.4821,0;4.9782,.9794,0;5.3227,-1.539,0;6.2638,-1.2008,0;5.9624,-1.8404,0;8.3912,2.738,0;7.6284,3.3847,0;8.3332,3.4427,0;7.8025,1.2706,0;7.8605,.5658,0;7.1557,.5078,0;7.7445,1.9753,0;6.9817,2.622,0;6.335,1.8593,0;4.5485,-8.3118,0;3.4895,-1.3433,0;
Duplicates	CHEMBL5187241
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187241.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187241.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187241.sdf