CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195557 (2538287)

Formula C₂₉H₄₄O₉

MW 536.66

InChIKey SHLIFSHMZZQKEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 7

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.4

logP 3.3263

PSA 105.82

MR 138.097

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.05843

PM7_Total_Energy_ev -6812.39684

PM7_Electronic_Energy_ev -74555.80207

PM7_Dipole_Debye 0.54023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev 0.795

PM7_COSMO_Area_square_ang 489.33

PM7_COSMO_Volue_cubic_ang 665.1

PM7_Electron_Affinity_ev -0.795

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 9.531

PM7_Global_Hardness_ev 4.7655

PM7_Global_Softness_ev 0.20984156961494072

PM7_Chemical_Potential_ev -3.9705

PM7_Electronigativity_ev 3.9705

PM7_Back_Donation_Energy_ev -1.191375

PM7_Electrophilicity_ev 1.6540625590179414

OPENEYE_Name methyl (1~{S},2~{S},9~{R},10~{S},13~{R},14~{R},17~{S})-17-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9-methyl-5,16-dioxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-4(8),6-diene-14-carboxylate

SMILES c1coc2c1C(C3CCC4C5(CCCC4(C3C2)C(OC5)OCCOCCOCCOCCO)C(=O)OC)C

Canonical_SMILES OCCOCCOCCOCCO[C@@H]1OC[C@@]2([C@H]3[C@]1(CCC2)[C@H]1Cc2occc2[C@@H]([C@@H]1CC3)C)C(=O)OC

InChI 1/C29H44O9/c1-20-21-4-5-25-28(26(31)32-2)7-3-8-29(25,23(21)18-24-22(20)6-10-36-24)27(38-19-28)37-17-16-35-15-14-34-13-12-33-11-9-30/h6,10,20-21,23,25,27,30H,3-5,7-9,11-19H2,1-2H3

InChI_3D 1S/C29H44O9/c1-20-21-4-5-25-28(26(31)32-2)7-3-8-29(25,23(21)18-24-22(20)6-10-36-24)27(38-19-28)37-17-16-35-15-14-34-13-12-33-11-9-30/h6,10,20-21,23,25,27,30H,3-5,7-9,11-19H2,1-2H3/t20-,21+,23+,25+,27-,28+,29+/m1/s1

AuxInfo 1/0/N:20,21,7,8,9,1,10,11,22,2,24,26,28,29,27,25,23,6,12,13,15,3,14,4,16,5,17,18,19,33,30,34,36,38,37,31,35,32/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s4;;;s8;s7;s7;;s3;s6;s8s13s14;s9;;s5s10s12s16;s11s14s16s17;s13;;;;s22;s23;;;s26;s27;d5;s2s4;s12s17;s22;s5s21;s17s23;s24s26;s25s27;s28s29;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:;-.309,-.9511,0;1,0,0;1.309,-.9511,0;7.2935,-.4523,0;2.2872,-1.159,0;5.2216,-1.7827,0;3.3164,1.2784,0;4.2946,1.0705,0;5.8907,-1.0396,0;4.2435,-1.5748,0;3.3164,1.2784,0;1.6691,.7431,0;2.9563,-.4158,0;2.6473,.5352,0;4.6036,.1194,0;2.9563,-.4158,0;5.5817,-.0885,0;3.9344,-.6237,0;.185,1.6705,0;8.9408,.0829,0;2.5113,-13.1581,0;2.8603,-3.1641,0;2.5462,-12.1587,0;2.8254,-4.1635,0;2.616,-10.1599,0;2.7556,-6.1623,0;2.6509,-9.1605,0;2.7207,-7.1617,0;7.6025,-1.4034,0;.5,-1.5388,0;2.6473,.5352,0;2.4764,-14.1574,0;7.9626,.2908,0;2.8952,-2.1648,0;2.5811,-11.1593,0;2.7905,-5.1629,0;2.6858,-8.1611,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7112,-1.4239,0;2.0999,-1.6226,0;5.6456,-2.0477,0;5.0343,-2.2463,0;2.8924,1.5433,0;3.5037,1.742,0;4.312,1.5702,0;4.7897,1.1401,0;6.3322,-.8048,0;6.1986,-1.4336,0;4.226,-2.0745,0;3.7483,-1.6444,0;2.8924,1.5433,0;3.5037,1.742,0;1.8564,1.2067,0;2.4672,-.3119,0;3.1364,.4313,0;4.1145,.2234,0;2.4612,-.4854,0;-.0799,1.2465,0;.45,2.0945,0;-.239,1.9355,0;9.0447,.572,0;8.8368,-.4062,0;9.4298,-.0211,0;3.011,-13.1755,0;2.0116,-13.1406,0;2.3606,-3.1467,0;3.36,-3.1816,0;2.0465,-12.1412,0;3.0459,-12.1761,0;3.3251,-4.181,0;2.3257,-4.1461,0;3.1157,-10.1773,0;2.1163,-10.1424,0;2.2559,-6.1449,0;3.2553,-6.1798,0;2.1512,-9.143,0;3.1506,-9.1779,0;3.2204,-7.1792,0;2.221,-7.1443,0;2.9004,-14.4224,0;

Duplicates CHEMBL5195557

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195557.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195557.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195557.sdf

Formula	C₂₉H₄₄O₉
MW	536.66
InChIKey	SHLIFSHMZZQKEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	7
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.4
logP	3.3263
PSA	105.82
MR	138.097
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.05843
PM7_Total_Energy_ev	-6812.39684
PM7_Electronic_Energy_ev	-74555.80207
PM7_Dipole_Debye	0.54023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	0.795
PM7_COSMO_Area_square_ang	489.33
PM7_COSMO_Volue_cubic_ang	665.1
PM7_Electron_Affinity_ev	-0.795
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	9.531
PM7_Global_Hardness_ev	4.7655
PM7_Global_Softness_ev	0.20984156961494072
PM7_Chemical_Potential_ev	-3.9705
PM7_Electronigativity_ev	3.9705
PM7_Back_Donation_Energy_ev	-1.191375
PM7_Electrophilicity_ev	1.6540625590179414
OPENEYE_Name	methyl (1~{S},2~{S},9~{R},10~{S},13~{R},14~{R},17~{S})-17-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9-methyl-5,16-dioxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-4(8),6-diene-14-carboxylate
SMILES	c1coc2c1C(C3CCC4C5(CCCC4(C3C2)C(OC5)OCCOCCOCCOCCO)C(=O)OC)C
Canonical_SMILES	OCCOCCOCCOCCO[C@@H]1OC[C@@]2([C@H]3[C@]1(CCC2)[C@H]1Cc2occc2[C@@H]([C@@H]1CC3)C)C(=O)OC
InChI	1/C29H44O9/c1-20-21-4-5-25-28(26(31)32-2)7-3-8-29(25,23(21)18-24-22(20)6-10-36-24)27(38-19-28)37-17-16-35-15-14-34-13-12-33-11-9-30/h6,10,20-21,23,25,27,30H,3-5,7-9,11-19H2,1-2H3
InChI_3D	1S/C29H44O9/c1-20-21-4-5-25-28(26(31)32-2)7-3-8-29(25,23(21)18-24-22(20)6-10-36-24)27(38-19-28)37-17-16-35-15-14-34-13-12-33-11-9-30/h6,10,20-21,23,25,27,30H,3-5,7-9,11-19H2,1-2H3/t20-,21+,23+,25+,27-,28+,29+/m1/s1
AuxInfo	1/0/N:20,21,7,8,9,1,10,11,22,2,24,26,28,29,27,25,23,6,12,13,15,3,14,4,16,5,17,18,19,33,30,34,36,38,37,31,35,32/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s4;;;s8;s7;s7;;s3;s6;s8s13s14;s9;;s5s10s12s16;s11s14s16s17;s13;;;;s22;s23;;;s26;s27;d5;s2s4;s12s17;s22;s5s21;s17s23;s24s26;s25s27;s28s29;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:;-.309,-.9511,0;1,0,0;1.309,-.9511,0;7.2935,-.4523,0;2.2872,-1.159,0;5.2216,-1.7827,0;3.3164,1.2784,0;4.2946,1.0705,0;5.8907,-1.0396,0;4.2435,-1.5748,0;3.3164,1.2784,0;1.6691,.7431,0;2.9563,-.4158,0;2.6473,.5352,0;4.6036,.1194,0;2.9563,-.4158,0;5.5817,-.0885,0;3.9344,-.6237,0;.185,1.6705,0;8.9408,.0829,0;2.5113,-13.1581,0;2.8603,-3.1641,0;2.5462,-12.1587,0;2.8254,-4.1635,0;2.616,-10.1599,0;2.7556,-6.1623,0;2.6509,-9.1605,0;2.7207,-7.1617,0;7.6025,-1.4034,0;.5,-1.5388,0;2.6473,.5352,0;2.4764,-14.1574,0;7.9626,.2908,0;2.8952,-2.1648,0;2.5811,-11.1593,0;2.7905,-5.1629,0;2.6858,-8.1611,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7112,-1.4239,0;2.0999,-1.6226,0;5.6456,-2.0477,0;5.0343,-2.2463,0;2.8924,1.5433,0;3.5037,1.742,0;4.312,1.5702,0;4.7897,1.1401,0;6.3322,-.8048,0;6.1986,-1.4336,0;4.226,-2.0745,0;3.7483,-1.6444,0;2.8924,1.5433,0;3.5037,1.742,0;1.8564,1.2067,0;2.4672,-.3119,0;3.1364,.4313,0;4.1145,.2234,0;2.4612,-.4854,0;-.0799,1.2465,0;.45,2.0945,0;-.239,1.9355,0;9.0447,.572,0;8.8368,-.4062,0;9.4298,-.0211,0;3.011,-13.1755,0;2.0116,-13.1406,0;2.3606,-3.1467,0;3.36,-3.1816,0;2.0465,-12.1412,0;3.0459,-12.1761,0;3.3251,-4.181,0;2.3257,-4.1461,0;3.1157,-10.1773,0;2.1163,-10.1424,0;2.2559,-6.1449,0;3.2553,-6.1798,0;2.1512,-9.143,0;3.1506,-9.1779,0;3.2204,-7.1792,0;2.221,-7.1443,0;2.9004,-14.4224,0;
Duplicates	CHEMBL5195557
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195557.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195557.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195557.sdf