CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192447 (2534828)

Formula C₂₀H₂₄O₆

MW 360.41

InChIKey PUMOWJMSFUBMAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 1.2103

PSA 91.82

MR 90.5526

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.63472

PM7_Total_Energy_ev -4549.85621

PM7_Electronic_Energy_ev -39581.46873

PM7_Dipole_Debye 4.72009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.094

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 328.37

PM7_COSMO_Volue_cubic_ang 420.55

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 10.094

PM7_Energy_Gap_ev 9.488

PM7_Global_Hardness_ev 4.744

PM7_Global_Softness_ev 0.21079258010118043

PM7_Chemical_Potential_ev -5.35

PM7_Electronigativity_ev 5.35

PM7_Back_Donation_Energy_ev -1.186

PM7_Electrophilicity_ev 3.0167053119730185

OPENEYE_Name (1~{S},2~{S},4~{S},5~{S},10~{S},14~{S},15~{S},16~{R},17~{R})-10,16-dihydroxy-4,7,17-trimethyl-13-methylene-3,9,19-trioxahexacyclo[13.3.1.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,10}]nonadec-6-en-8-one

SMILES C1(=C2C3C(C(=C)CCC2(OC1=O)O)C45C(C(CC4(O5)C6C3(O6)C)C)O)C

Canonical_SMILES C=C1CC[C@]2(C(=C(C(=O)O2)C)[C@@H]2[C@@H]1[C@]13O[C@]3([C@@H]3[C@@]2(C)O3)C[C@H]([C@H]1O)C)O

InChI 1/C20H24O6/c1-8-5-6-19(23)12(10(3)15(22)24-19)13-11(8)20-14(21)9(2)7-18(20,26-20)16-17(13,4)25-16/h9,11,13-14,16,21,23H,1,5-7H2,2-4H3

InChI_3D 1S/C20H24O6/c1-8-5-6-19(23)12(10(3)15(22)24-19)13-11(8)20-14(21)9(2)7-18(20,26-20)16-17(13,4)25-16/h9,11,13-14,16,21,23H,1,5-7H2,2-4H3/t9-,11-,13+,14-,16+,17+,18+,19+,20+/m1/s1

AuxInfo 1/0/N:5,19,18,20,6,7,8,4,11,1,10,2,9,13,3,12,17,15,14,16,25,21,26,22,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s6;;s2;s4s9;s8;;s11;s2s7;s8s12;s10s13s15;s9s12;s1;s11;s17;d3;s3s14;s12s17;s15s16;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;-.309,-.9511,0;1,0,0;-1.1921,-3.0172,0;-1.7799,-3.8262,0;-.2082,-3.1958,0;.5449,-2.5378,0;-2.6831,-.6382,0;-1.273,-1.2171,0;-1.666,-2.1366,0;-1.7275,-.9329,0;-2.8656,-.5364,0;-1.7125,-1.9328,0;.5,-1.5388,0;-3.2587,-1.4559,0;-2.6589,-2.256,0;-1.8728,-.417,0;-1.0286,1.4158,0;.0155,-1.0898,0;-1.0727,.1829,0;1.5878,.809,0;1.309,-.9511,0;-2.4726,.3832,0;-3.6517,-2.3754,0;-.7197,-1.8134,0;2.0767,-2.2981,0;-1.5766,-4.283,0;-2.2772,-3.774,0;.1963,-3.4897,0;-.4047,-3.6555,0;1.0268,-2.4048,0;.7818,-2.9781,0;-3.1198,-.3947,0;-2.4865,-.1784,0;-1.5729,-.817,0;-1.9659,-1.7366,0;-1.6309,-.4423,0;-3.3254,-.3398,0;-1.6013,-2.4203,0;-1.4331,1.1219,0;-.6241,1.7097,0;-1.3225,1.8203,0;.0603,-.5918,0;-.0293,-1.5878,0;.5135,-1.1346,0;-1.3726,.5829,0;-.7728,-.2172,0;-.6726,.4828,0;-.4198,-2.2135,0;2.4898,-2.0165,0;

Duplicates CHEMBL5192447

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192447.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192447.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192447.sdf

Formula	C₂₀H₂₄O₆
MW	360.41
InChIKey	PUMOWJMSFUBMAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	1.2103
PSA	91.82
MR	90.5526
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.63472
PM7_Total_Energy_ev	-4549.85621
PM7_Electronic_Energy_ev	-39581.46873
PM7_Dipole_Debye	4.72009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.094
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	328.37
PM7_COSMO_Volue_cubic_ang	420.55
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	10.094
PM7_Energy_Gap_ev	9.488
PM7_Global_Hardness_ev	4.744
PM7_Global_Softness_ev	0.21079258010118043
PM7_Chemical_Potential_ev	-5.35
PM7_Electronigativity_ev	5.35
PM7_Back_Donation_Energy_ev	-1.186
PM7_Electrophilicity_ev	3.0167053119730185
OPENEYE_Name	(1~{S},2~{S},4~{S},5~{S},10~{S},14~{S},15~{S},16~{R},17~{R})-10,16-dihydroxy-4,7,17-trimethyl-13-methylene-3,9,19-trioxahexacyclo[13.3.1.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,10}]nonadec-6-en-8-one
SMILES	C1(=C2C3C(C(=C)CCC2(OC1=O)O)C45C(C(CC4(O5)C6C3(O6)C)C)O)C
Canonical_SMILES	C=C1CC[C@]2(C(=C(C(=O)O2)C)[C@@H]2[C@@H]1[C@]13O[C@]3([C@@H]3[C@@]2(C)O3)C[C@H]([C@H]1O)C)O
InChI	1/C20H24O6/c1-8-5-6-19(23)12(10(3)15(22)24-19)13-11(8)20-14(21)9(2)7-18(20,26-20)16-17(13,4)25-16/h9,11,13-14,16,21,23H,1,5-7H2,2-4H3
InChI_3D	1S/C20H24O6/c1-8-5-6-19(23)12(10(3)15(22)24-19)13-11(8)20-14(21)9(2)7-18(20,26-20)16-17(13,4)25-16/h9,11,13-14,16,21,23H,1,5-7H2,2-4H3/t9-,11-,13+,14-,16+,17+,18+,19+,20+/m1/s1
AuxInfo	1/0/N:5,19,18,20,6,7,8,4,11,1,10,2,9,13,3,12,17,15,14,16,25,21,26,22,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s6;;s2;s4s9;s8;;s11;s2s7;s8s12;s10s13s15;s9s12;s1;s11;s17;d3;s3s14;s12s17;s15s16;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;-.309,-.9511,0;1,0,0;-1.1921,-3.0172,0;-1.7799,-3.8262,0;-.2082,-3.1958,0;.5449,-2.5378,0;-2.6831,-.6382,0;-1.273,-1.2171,0;-1.666,-2.1366,0;-1.7275,-.9329,0;-2.8656,-.5364,0;-1.7125,-1.9328,0;.5,-1.5388,0;-3.2587,-1.4559,0;-2.6589,-2.256,0;-1.8728,-.417,0;-1.0286,1.4158,0;.0155,-1.0898,0;-1.0727,.1829,0;1.5878,.809,0;1.309,-.9511,0;-2.4726,.3832,0;-3.6517,-2.3754,0;-.7197,-1.8134,0;2.0767,-2.2981,0;-1.5766,-4.283,0;-2.2772,-3.774,0;.1963,-3.4897,0;-.4047,-3.6555,0;1.0268,-2.4048,0;.7818,-2.9781,0;-3.1198,-.3947,0;-2.4865,-.1784,0;-1.5729,-.817,0;-1.9659,-1.7366,0;-1.6309,-.4423,0;-3.3254,-.3398,0;-1.6013,-2.4203,0;-1.4331,1.1219,0;-.6241,1.7097,0;-1.3225,1.8203,0;.0603,-.5918,0;-.0293,-1.5878,0;.5135,-1.1346,0;-1.3726,.5829,0;-.7728,-.2172,0;-.6726,.4828,0;-.4198,-2.2135,0;2.4898,-2.0165,0;
Duplicates	CHEMBL5192447
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192447.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192447.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192447.sdf