CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189430 (2531499)

Formula C₃₄H₂₆O₈

MW 562.57

InChIKey QNAMZKYXGYBYOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.11

logP 6.5283

PSA 122.52

MR 156.674

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.49994

PM7_Total_Energy_ev -6888.18977

PM7_Electronic_Energy_ev -71007.18607

PM7_Dipole_Debye 5.56965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.142

PM7_LUMO_Energy_ev -1.435

PM7_COSMO_Area_square_ang 484.37

PM7_COSMO_Volue_cubic_ang 656.12

PM7_Electron_Affinity_ev 1.435

PM7_Ionization_Energy_ev 8.142

PM7_Energy_Gap_ev 6.707

PM7_Global_Hardness_ev 3.3535

PM7_Global_Softness_ev 0.2981959147159684

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -0.838375

PM7_Electrophilicity_ev 3.418776241240495

OPENEYE_Name bis(2-phenylethyl) 4,5,10-trihydroxy-8-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate

SMILES c1ccc(cc1)CCOC(=O)c2cc3ccc(c4c3c(c2C(=O)OCCc5ccccc5)-c6cc(c(cc6O4)O)O)O

Canonical_SMILES Oc1cc2Oc3c(O)ccc4c3c(c2cc1O)c(C(=O)OCCc1ccccc1)c(c4)C(=O)OCCc1ccccc1

InChI 1/C34H26O8/c35-25-12-11-22-17-24(33(38)40-15-13-20-7-3-1-4-8-20)31(34(39)41-16-14-21-9-5-2-6-10-21)30-23-18-26(36)27(37)19-28(23)42-32(25)29(22)30/h1-12,17-19,35-37H,13-16H2

InChI_3D 1S/C34H26O8/c35-25-12-11-22-17-24(33(38)40-15-13-20-7-3-1-4-8-20)31(34(39)41-16-14-21-9-5-2-6-10-21)30-23-18-26(36)27(37)19-28(23)42-32(25)29(22)30/h1-12,17-19,35-37H,13-16H2

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,10,11,7,12,31,32,33,34,13,14,15,22,23,16,18,20,26,27,28,24,17,19,21,25,29,30,38,39,40,35,36,41,42,37/E:(3,4)(5,6)(7,8)(9,10)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;;s7d13;s16;d14;d17s18;s13;s19d20;d8s9;d10s11;d15s18;s17;s12d25;s14;s15d27;s20;s21;s22;s23;s31;s32;d29;d30;s24s25;s26;s27;s28;s29s33;s30s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s32;s32;s33;s33;s34;s34;s38;s39;s40;/rC:2.5541,9.5399,0;-4.1467,5.336,0;3.4256,9.0495,0;1.6907,9.0354,0;-3.2874,5.8476,0;-4.139,4.336,0;5.2458,1.0402,0;3.4338,8.0443,0;1.6988,8.0302,0;-2.4116,5.3542,0;-3.2633,3.8426,0;5.2552,.0208,0;4.3484,2.5419,0;.8727,1.5179,0;.8749,-.5054,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;2.6179,1.524,0;3.473,3.0368,0;2.604,2.5267,0;2.5704,7.5296,0;-2.3951,4.3491,0;1.7493,.005,0;3.4985,.0102,0;4.3788,-.4915,0;.0014,1.0126,0;;3.4649,4.0368,0;1.0793,3.3857,0;2.5786,6.5296,0;-1.5239,3.8583,0;2.5867,5.5297,0;-.6526,3.3674,0;4.3268,4.5438,0;1.0688,4.3856,0;2.6248,-.4979,0;4.3843,-1.4915,0;-.8648,1.5124,0;-.8664,-.4993,0;2.5948,4.5297,0;.2186,2.8766,0;2.55,10.0399,0;-4.5823,5.5814,0;3.8562,9.3036,0;1.256,9.2825,0;-3.2934,6.3475,0;-4.5698,4.082,0;5.6758,1.2954,0;3.8695,7.7992,0;1.2671,7.778,0;-1.982,5.61,0;-3.2595,3.3426,0;5.69,-.226,0;4.7795,2.7952,0;.8712,2.0179,0;.876,-1.0054,0;3.0785,6.5337,0;2.0786,6.5256,0;-1.2784,4.2939,0;-1.7693,3.4227,0;3.0867,5.5337,0;2.0867,5.5256,0;-.4072,3.8031,0;-.8981,2.9318,0;4.8187,-1.7391,0;-1.2977,1.2622,0;-.8668,-.9993,0;

Duplicates CHEMBL5189430

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189430.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189430.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189430.sdf

Formula	C₃₄H₂₆O₈
MW	562.57
InChIKey	QNAMZKYXGYBYOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.11
logP	6.5283
PSA	122.52
MR	156.674
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.49994
PM7_Total_Energy_ev	-6888.18977
PM7_Electronic_Energy_ev	-71007.18607
PM7_Dipole_Debye	5.56965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.142
PM7_LUMO_Energy_ev	-1.435
PM7_COSMO_Area_square_ang	484.37
PM7_COSMO_Volue_cubic_ang	656.12
PM7_Electron_Affinity_ev	1.435
PM7_Ionization_Energy_ev	8.142
PM7_Energy_Gap_ev	6.707
PM7_Global_Hardness_ev	3.3535
PM7_Global_Softness_ev	0.2981959147159684
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-0.838375
PM7_Electrophilicity_ev	3.418776241240495
OPENEYE_Name	bis(2-phenylethyl) 4,5,10-trihydroxy-8-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate
SMILES	c1ccc(cc1)CCOC(=O)c2cc3ccc(c4c3c(c2C(=O)OCCc5ccccc5)-c6cc(c(cc6O4)O)O)O
Canonical_SMILES	Oc1cc2Oc3c(O)ccc4c3c(c2cc1O)c(C(=O)OCCc1ccccc1)c(c4)C(=O)OCCc1ccccc1
InChI	1/C34H26O8/c35-25-12-11-22-17-24(33(38)40-15-13-20-7-3-1-4-8-20)31(34(39)41-16-14-21-9-5-2-6-10-21)30-23-18-26(36)27(37)19-28(23)42-32(25)29(22)30/h1-12,17-19,35-37H,13-16H2
InChI_3D	1S/C34H26O8/c35-25-12-11-22-17-24(33(38)40-15-13-20-7-3-1-4-8-20)31(34(39)41-16-14-21-9-5-2-6-10-21)30-23-18-26(36)27(37)19-28(23)42-32(25)29(22)30/h1-12,17-19,35-37H,13-16H2
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,10,11,7,12,31,32,33,34,13,14,15,22,23,16,18,20,26,27,28,24,17,19,21,25,29,30,38,39,40,35,36,41,42,37/E:(3,4)(5,6)(7,8)(9,10)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;;s7d13;s16;d14;d17s18;s13;s19d20;d8s9;d10s11;d15s18;s17;s12d25;s14;s15d27;s20;s21;s22;s23;s31;s32;d29;d30;s24s25;s26;s27;s28;s29s33;s30s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s32;s32;s33;s33;s34;s34;s38;s39;s40;/rC:2.5541,9.5399,0;-4.1467,5.336,0;3.4256,9.0495,0;1.6907,9.0354,0;-3.2874,5.8476,0;-4.139,4.336,0;5.2458,1.0402,0;3.4338,8.0443,0;1.6988,8.0302,0;-2.4116,5.3542,0;-3.2633,3.8426,0;5.2552,.0208,0;4.3484,2.5419,0;.8727,1.5179,0;.8749,-.5054,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;2.6179,1.524,0;3.473,3.0368,0;2.604,2.5267,0;2.5704,7.5296,0;-2.3951,4.3491,0;1.7493,.005,0;3.4985,.0102,0;4.3788,-.4915,0;.0014,1.0126,0;;3.4649,4.0368,0;1.0793,3.3857,0;2.5786,6.5296,0;-1.5239,3.8583,0;2.5867,5.5297,0;-.6526,3.3674,0;4.3268,4.5438,0;1.0688,4.3856,0;2.6248,-.4979,0;4.3843,-1.4915,0;-.8648,1.5124,0;-.8664,-.4993,0;2.5948,4.5297,0;.2186,2.8766,0;2.55,10.0399,0;-4.5823,5.5814,0;3.8562,9.3036,0;1.256,9.2825,0;-3.2934,6.3475,0;-4.5698,4.082,0;5.6758,1.2954,0;3.8695,7.7992,0;1.2671,7.778,0;-1.982,5.61,0;-3.2595,3.3426,0;5.69,-.226,0;4.7795,2.7952,0;.8712,2.0179,0;.876,-1.0054,0;3.0785,6.5337,0;2.0786,6.5256,0;-1.2784,4.2939,0;-1.7693,3.4227,0;3.0867,5.5337,0;2.0867,5.5256,0;-.4072,3.8031,0;-.8981,2.9318,0;4.8187,-1.7391,0;-1.2977,1.2622,0;-.8668,-.9993,0;
Duplicates	CHEMBL5189430
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189430.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189430.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189430.sdf