CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185465 (2527254)

Formula C₂₆H₃₆O₅

MW 428.57

InChIKey STEBRTSBVYQRLU-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 7

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 4.1953

PSA 90.29

MR 123.64

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.41299

PM7_Total_Energy_ev -5154.43042

PM7_Electronic_Energy_ev -47632.5826

PM7_Dipole_Debye 5.44207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 454.39

PM7_COSMO_Volue_cubic_ang 562.06

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -5.1705

PM7_Electronigativity_ev 5.1705

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 3.2782428264868178

OPENEYE_Name (2~{E},4~{E},6~{E})-7-[(1~{S},2~{R},4~{a}~{R},8~{a}~{R})-2-hydroxy-6-(hydroxymethyl)-3-methyl-2-[(2~{S},3~{R})-2-methyl-3-[(1~{R})-1-methylpropyl]oxiran-2-yl]-4~{a},5,8,8~{a}-tetrahydro-1~{H}-naphthalen-1-yl]hepta-2,4,6-trienoic acid

SMILES C1=C(CC2C=C(C(C(C2C1)C=CC=CC=CC(=O)O)(C3(C(O3)C(C)CC)C)O)C)CO

Canonical_SMILES CC[C@H]([C@H]1O[C@]1(C)[C@]1(O)C(=C[C@H]2[C@H]([C@@H]1/C=C/C=C/C=C/C(=O)O)CC=C(C2)CO)C)C

InChI 1/C26H36O5/c1-5-17(2)24-25(4,31-24)26(30)18(3)14-20-15-19(16-27)12-13-21(20)22(26)10-8-6-7-9-11-23(28)29/h6-12,14,17,20-22,24,27,30H,5,13,15-16H2,1-4H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H36O5/c1-5-17(2)24-25(4,31-24)26(30)18(3)14-20-15-19(16-27)12-13-21(20)22(26)10-8-6-7-9-11-23(28)29/h6-12,14,17,20-22,24,27,30H,5,13,15-16H2,1-4H3,(H,28,29)/b7-6+,10-8+,11-9+/t17-,20-,21-,22+,24-,25+,26+/m1/s1

AuxInfo 1/1/N:22,23,20,21,25,6,5,9,7,10,8,1,12,2,13,24,26,4,3,14,16,15,11,17,19,18,31,27,29,30,28/E:(28,29)/F:22,23,20,21,25,6,5,9,7,10,8,1,12,2,13,24,26,4,3,14,16,15,11,17,19,18,31,29,27,30,28/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;w5;s5;w7;s6;w9;s8;s1;s3;s2s13;s10;s12s14s15;;s4s15;s17s18;s4;s19;;;s3;s22;s17s23s25;d11;s17s19;s11;s18;s24;s1;s2;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s30;s31;/rC:2.6499,4.0708,0;4.1524,1.4658,0;3.6556,4.07,0;3.6506,.5952,0;-1.8399,2.572,0;-.8986,2.9097,0;-2.603,3.2183,0;-3.5442,2.8807,0;-.1355,2.2634,0;.8057,2.6011,0;-4.3073,3.527,0;2.1414,3.2033,0;4.1527,3.2017,0;3.6542,2.3329,0;2.1411,1.47,0;2.6485,2.335,0;;2.6449,.5973,0;1,0,0;4.5246,-.9209,0;1.3033,-1.7235,0;-2.143,-.6383,0;-.3466,-1.9697,0;4.1575,4.935,0;-1.1582,-.8116,0;-.1733,-.9849,0;-4.1291,4.511,0;.5,.8682,0;-5.2485,3.1893,0;2.8172,-.3877,0;4.6594,5.7999,0;2.4015,4.5048,0;4.6524,1.4655,0;-1.929,2.08,0;-.8095,3.4017,0;-2.5139,3.7103,0;-3.6333,2.3887,0;-.2246,1.7714,0;.8948,3.0931,0;1.7592,3.5258,0;1.7587,2.8815,0;4.5359,2.8806,0;4.5362,3.5226,0;3.404,2.7659,0;1.7573,1.1495,0;2.8965,1.9009,0;-.47,.1707,0;4.9577,-.6712,0;4.0914,-1.1706,0;4.7743,-1.3541,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-2.2297,-1.1307,0;-2.6355,-.5516,0;-2.0564,-.1459,0;.1459,-2.0564,0;-.839,-1.8831,0;-.4332,-2.4622,0;4.5899,4.684,0;3.725,5.1859,0;-1.2448,-1.304,0;-1.0715,-.3191,0;.3191,-1.0715,0;-5.6301,3.5124,0;3.2868,-.5594,0;5.1594,5.7988,0;

Duplicates CHEMBL5185465

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185465.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185465.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185465.sdf

Formula	C₂₆H₃₆O₅
MW	428.57
InChIKey	STEBRTSBVYQRLU-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	7
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	4.1953
PSA	90.29
MR	123.64
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.41299
PM7_Total_Energy_ev	-5154.43042
PM7_Electronic_Energy_ev	-47632.5826
PM7_Dipole_Debye	5.44207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	454.39
PM7_COSMO_Volue_cubic_ang	562.06
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-5.1705
PM7_Electronigativity_ev	5.1705
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	3.2782428264868178
OPENEYE_Name	(2~{E},4~{E},6~{E})-7-[(1~{S},2~{R},4~{a}~{R},8~{a}~{R})-2-hydroxy-6-(hydroxymethyl)-3-methyl-2-[(2~{S},3~{R})-2-methyl-3-[(1~{R})-1-methylpropyl]oxiran-2-yl]-4~{a},5,8,8~{a}-tetrahydro-1~{H}-naphthalen-1-yl]hepta-2,4,6-trienoic acid
SMILES	C1=C(CC2C=C(C(C(C2C1)C=CC=CC=CC(=O)O)(C3(C(O3)C(C)CC)C)O)C)CO
Canonical_SMILES	CC[C@H]([C@H]1O[C@]1(C)[C@]1(O)C(=C[C@H]2[C@H]([C@@H]1/C=C/C=C/C=C/C(=O)O)CC=C(C2)CO)C)C
InChI	1/C26H36O5/c1-5-17(2)24-25(4,31-24)26(30)18(3)14-20-15-19(16-27)12-13-21(20)22(26)10-8-6-7-9-11-23(28)29/h6-12,14,17,20-22,24,27,30H,5,13,15-16H2,1-4H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H36O5/c1-5-17(2)24-25(4,31-24)26(30)18(3)14-20-15-19(16-27)12-13-21(20)22(26)10-8-6-7-9-11-23(28)29/h6-12,14,17,20-22,24,27,30H,5,13,15-16H2,1-4H3,(H,28,29)/b7-6+,10-8+,11-9+/t17-,20-,21-,22+,24-,25+,26+/m1/s1
AuxInfo	1/1/N:22,23,20,21,25,6,5,9,7,10,8,1,12,2,13,24,26,4,3,14,16,15,11,17,19,18,31,27,29,30,28/E:(28,29)/F:22,23,20,21,25,6,5,9,7,10,8,1,12,2,13,24,26,4,3,14,16,15,11,17,19,18,31,29,27,30,28/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;w5;s5;w7;s6;w9;s8;s1;s3;s2s13;s10;s12s14s15;;s4s15;s17s18;s4;s19;;;s3;s22;s17s23s25;d11;s17s19;s11;s18;s24;s1;s2;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s30;s31;/rC:2.6499,4.0708,0;4.1524,1.4658,0;3.6556,4.07,0;3.6506,.5952,0;-1.8399,2.572,0;-.8986,2.9097,0;-2.603,3.2183,0;-3.5442,2.8807,0;-.1355,2.2634,0;.8057,2.6011,0;-4.3073,3.527,0;2.1414,3.2033,0;4.1527,3.2017,0;3.6542,2.3329,0;2.1411,1.47,0;2.6485,2.335,0;;2.6449,.5973,0;1,0,0;4.5246,-.9209,0;1.3033,-1.7235,0;-2.143,-.6383,0;-.3466,-1.9697,0;4.1575,4.935,0;-1.1582,-.8116,0;-.1733,-.9849,0;-4.1291,4.511,0;.5,.8682,0;-5.2485,3.1893,0;2.8172,-.3877,0;4.6594,5.7999,0;2.4015,4.5048,0;4.6524,1.4655,0;-1.929,2.08,0;-.8095,3.4017,0;-2.5139,3.7103,0;-3.6333,2.3887,0;-.2246,1.7714,0;.8948,3.0931,0;1.7592,3.5258,0;1.7587,2.8815,0;4.5359,2.8806,0;4.5362,3.5226,0;3.404,2.7659,0;1.7573,1.1495,0;2.8965,1.9009,0;-.47,.1707,0;4.9577,-.6712,0;4.0914,-1.1706,0;4.7743,-1.3541,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-2.2297,-1.1307,0;-2.6355,-.5516,0;-2.0564,-.1459,0;.1459,-2.0564,0;-.839,-1.8831,0;-.4332,-2.4622,0;4.5899,4.684,0;3.725,5.1859,0;-1.2448,-1.304,0;-1.0715,-.3191,0;.3191,-1.0715,0;-5.6301,3.5124,0;3.2868,-.5594,0;5.1594,5.7988,0;
Duplicates	CHEMBL5185465
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185465.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185465.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185465.sdf