CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186630 (2528487)

Formula C₂₁H₂₆O₉

MW 422.43

InChIKey CDBKLHFANMSUHK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 8

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP -0.228

PSA 139.59

MR 100.553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.09319

PM7_Total_Energy_ev -5587.44005

PM7_Electronic_Energy_ev -50401.54844

PM7_Dipole_Debye 5.36659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.725

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 378.62

PM7_COSMO_Volue_cubic_ang 471.8

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 9.725

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -5.217

PM7_Electronigativity_ev 5.217

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 3.0187543256433007

OPENEYE_Name [(1~{S},2~{R},4~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-5,10,14-trihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-4-yl] (2~{E},4~{E})-hexa-2,4-dienoate

SMILES C1(=O)C(C23CC(O1)C4(C(=O)OCC4(C2(C(CC3C)OC(=O)C=CC=CC)O)C)O)O

Canonical_SMILES C/C=C/C=C/C(=O)O[C@@H]1C[C@H]([C@@]23[C@@]1(O)[C@]1(C)COC(=O)[C@@]1([C@@H](C2)OC(=O)[C@@H]3O)O)C

InChI 1/C21H26O9/c1-4-5-6-7-14(22)29-12-8-11(2)19-9-13(30-16(24)15(19)23)20(26)17(25)28-10-18(20,3)21(12,19)27/h4-7,11-13,15,23,26-27H,8-10H2,1-3H3

InChI_3D 1S/C21H26O9/c1-4-5-6-7-14(22)29-12-8-11(2)19-9-13(30-16(24)15(19)23)20(26)17(25)28-10-18(20,3)21(12,19)27/h4-7,11-13,15,23,26-27H,8-10H2,1-3H3/b5-4+,7-6+/t11-,12-,13-,15+,18-,19+,20-,21+/m1/s1

AuxInfo 1/0/N:19,20,21,6,5,3,4,8,9,10,12,14,13,7,11,1,2,17,16,15,18,24,27,22,23,28,29,25,30,26/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;s3;w5;s4;;;;s1;s8;s9;s8;s2s13;s9s11s12;s10s15;s14s16s17;s6;s12;s17;d1;d2;d7;s2s10;s1s13;s11;s15;s18;s7s14;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;s28;s29;/rC:;3.9187,2.2872,0;7.3041,-1.5711,0;6.561,-.902,0;8.2552,-1.2621,0;8.9983,-1.9313,0;5.6099,-1.211,0;2.3364,-1.5827,0;1.5933,.9135,0;4.5768,.809,0;1,0,0;1.5933,-.9135,0;2.181,1.7226,0;3.2024,-1.0827,0;3.1756,1.618,0;2,0,0;3.5823,.7045,0;2.9945,-.1045,0;9.9494,-1.6222,0;.5646,-2.3293,0;4.4573,2.22,0;-.5,-.866,0;3.8142,3.2817,0;5.402,-2.1892,0;4.7847,1.7872,0;1.2823,2.1609,0;1,1.75,0;2.5878,.809,0;3.9727,-.3124,0;4.8668,-.5419,0;7.2002,-2.0602,0;6.6649,-.4129,0;8.3591,-.7731,0;8.8944,-2.4203,0;2.6303,-1.9872,0;1.9648,-1.9172,0;1.1787,.6339,0;1.2459,1.2732,0;5.0741,.7568,0;4.5768,.309,0;1,-.5,0;1.1602,-.6635,0;2.3189,2.2032,0;3.4058,-1.5394,0;9.7949,-1.1467,0;10.1039,-2.0978,0;10.4249,-1.4677,0;.9691,-2.6232,0;.1601,-2.0354,0;.2707,-2.7338,0;4.0243,2.47,0;4.8903,1.97,0;4.7073,2.653,0;.567,2,0;2.0905,.8613,0;4.1272,-.788,0;

Duplicates CHEMBL5186630

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186630.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186630.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186630.sdf

Formula	C₂₁H₂₆O₉
MW	422.43
InChIKey	CDBKLHFANMSUHK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	8
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	-0.228
PSA	139.59
MR	100.553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.09319
PM7_Total_Energy_ev	-5587.44005
PM7_Electronic_Energy_ev	-50401.54844
PM7_Dipole_Debye	5.36659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.725
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	378.62
PM7_COSMO_Volue_cubic_ang	471.8
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	9.725
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-5.217
PM7_Electronigativity_ev	5.217
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	3.0187543256433007
OPENEYE_Name	[(1~{S},2~{R},4~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-5,10,14-trihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-4-yl] (2~{E},4~{E})-hexa-2,4-dienoate
SMILES	C1(=O)C(C23CC(O1)C4(C(=O)OCC4(C2(C(CC3C)OC(=O)C=CC=CC)O)C)O)O
Canonical_SMILES	C/C=C/C=C/C(=O)O[C@@H]1C[C@H]([C@@]23[C@@]1(O)[C@]1(C)COC(=O)[C@@]1([C@@H](C2)OC(=O)[C@@H]3O)O)C
InChI	1/C21H26O9/c1-4-5-6-7-14(22)29-12-8-11(2)19-9-13(30-16(24)15(19)23)20(26)17(25)28-10-18(20,3)21(12,19)27/h4-7,11-13,15,23,26-27H,8-10H2,1-3H3
InChI_3D	1S/C21H26O9/c1-4-5-6-7-14(22)29-12-8-11(2)19-9-13(30-16(24)15(19)23)20(26)17(25)28-10-18(20,3)21(12,19)27/h4-7,11-13,15,23,26-27H,8-10H2,1-3H3/b5-4+,7-6+/t11-,12-,13-,15+,18-,19+,20-,21+/m1/s1
AuxInfo	1/0/N:19,20,21,6,5,3,4,8,9,10,12,14,13,7,11,1,2,17,16,15,18,24,27,22,23,28,29,25,30,26/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;s3;w5;s4;;;;s1;s8;s9;s8;s2s13;s9s11s12;s10s15;s14s16s17;s6;s12;s17;d1;d2;d7;s2s10;s1s13;s11;s15;s18;s7s14;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;s28;s29;/rC:;3.9187,2.2872,0;7.3041,-1.5711,0;6.561,-.902,0;8.2552,-1.2621,0;8.9983,-1.9313,0;5.6099,-1.211,0;2.3364,-1.5827,0;1.5933,.9135,0;4.5768,.809,0;1,0,0;1.5933,-.9135,0;2.181,1.7226,0;3.2024,-1.0827,0;3.1756,1.618,0;2,0,0;3.5823,.7045,0;2.9945,-.1045,0;9.9494,-1.6222,0;.5646,-2.3293,0;4.4573,2.22,0;-.5,-.866,0;3.8142,3.2817,0;5.402,-2.1892,0;4.7847,1.7872,0;1.2823,2.1609,0;1,1.75,0;2.5878,.809,0;3.9727,-.3124,0;4.8668,-.5419,0;7.2002,-2.0602,0;6.6649,-.4129,0;8.3591,-.7731,0;8.8944,-2.4203,0;2.6303,-1.9872,0;1.9648,-1.9172,0;1.1787,.6339,0;1.2459,1.2732,0;5.0741,.7568,0;4.5768,.309,0;1,-.5,0;1.1602,-.6635,0;2.3189,2.2032,0;3.4058,-1.5394,0;9.7949,-1.1467,0;10.1039,-2.0978,0;10.4249,-1.4677,0;.9691,-2.6232,0;.1601,-2.0354,0;.2707,-2.7338,0;4.0243,2.47,0;4.8903,1.97,0;4.7073,2.653,0;.567,2,0;2.0905,.8613,0;4.1272,-.788,0;
Duplicates	CHEMBL5186630
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186630.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186630.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186630.sdf