CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193678 (2536200)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey JEKQFRKURJOVHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.9392

PSA 69.92

MR 90.8624

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.92927

PM7_Total_Energy_ev -4015.58787

PM7_Electronic_Energy_ev -36625.64844

PM7_Dipole_Debye 1.55743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev 0.5

PM7_COSMO_Area_square_ang 312.22

PM7_COSMO_Volue_cubic_ang 405.86

PM7_Electron_Affinity_ev -0.5

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 9.972

PM7_Global_Hardness_ev 4.986

PM7_Global_Softness_ev 0.20056157240272765

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.2465

PM7_Electrophilicity_ev 2.018070196550341

OPENEYE_Name (1~{S},2~{R},5~{S},6~{S},7~{S},10~{R},11~{R},15~{S},16~{R})-6,7,10,14-tetramethyl-17-oxapentacyclo[8.7.0.0^{2,7}.0^{3,16}.0^{11,16}]heptadeca-3,13-diene-2,5,15-triol

SMILES C1=C2C34C(C(=CCC3C5(CCC(C2(C5O4)O)(C(C1O)C)C)C)C)O

Canonical_SMILES CC1=CC[C@H]2[C@@]3([C@H]1O)O[C@H]1[C@]2(C)CC[C@@]2([C@]1(C3=C[C@H](O)[C@H]2C)O)C

InChI 1/C20H28O4/c1-10-5-6-13-17(3)7-8-18(4)11(2)12(21)9-14-19(13,15(10)22)24-16(17)20(14,18)23/h5,9,11-13,15-16,21-23H,6-8H2,1-4H3

InChI_3D 1S/C20H28O4/c1-10-5-6-13-17(3)7-8-18(4)11(2)12(21)9-14-19(13,15(10)22)24-16(17)20(14,18)23/h5,9,11-13,15-16,21-23H,6-8H2,1-4H3/t11-,12+,13-,15+,16+,17-,18+,19-,20-/m1/s1

AuxInfo 1/0/N:17,18,19,20,2,5,6,7,1,4,11,8,10,3,9,12,15,16,13,14,22,23,24,21/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;s6;s1;s4;s5;s8;;s3s9s10;s3s12;s6s10s12;s7s11s14;s4;s11;s15;s16;s12s13;s8;s9;s14;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;/rC:;-3.5,.866,0;-.5,.866,0;-3,0,0;-3,1.7321,0;-1.4354,3.4697,0;-.6264,4.0575,0;2.0097,3.8318,0;-2,0,0;-2,1.7321,0;1.0962,4.2385,0;-.4173,2.0685,0;-1.5,.866,0;.3917,2.6562,0;-1.3309,2.4752,0;.2872,3.6508,0;-3.5,-.866,0;2.0748,5.6894,0;-2.9952,3.016,0;.1042,5.3912,0;.4962,2.4752,0;3.0073,3.7621,0;-1.0603,-.342,0;1.2007,3.244,0;-.25,-.433,0;-4,.866,0;-3.4698,1.9031,0;-2.9132,2.2245,0;-1.916,3.3319,0;-1.6546,3.9191,0;-.986,4.4048,0;-.3468,4.472,0;2.1307,4.317,0;-2.0868,-.4924,0;-2.25,1.299,0;.7365,4.5859,0;.0157,1.8185,0;-3.067,-1.116,0;-3.75,-1.299,0;-3.933,-.616,0;1.6603,5.969,0;2.4893,5.4098,0;2.3544,6.1039,0;-3.1497,2.5404,0;-2.8407,3.4915,0;-3.4707,3.1705,0;-.393,5.3389,0;.6015,5.4434,0;.052,5.8884,0;3.2265,3.3127,0;-.9735,-.8344,0;1.6575,3.0407,0;

Duplicates CHEMBL5193678

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193678.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193678.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193678.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	JEKQFRKURJOVHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.9392
PSA	69.92
MR	90.8624
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.92927
PM7_Total_Energy_ev	-4015.58787
PM7_Electronic_Energy_ev	-36625.64844
PM7_Dipole_Debye	1.55743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	0.5
PM7_COSMO_Area_square_ang	312.22
PM7_COSMO_Volue_cubic_ang	405.86
PM7_Electron_Affinity_ev	-0.5
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	9.972
PM7_Global_Hardness_ev	4.986
PM7_Global_Softness_ev	0.20056157240272765
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.2465
PM7_Electrophilicity_ev	2.018070196550341
OPENEYE_Name	(1~{S},2~{R},5~{S},6~{S},7~{S},10~{R},11~{R},15~{S},16~{R})-6,7,10,14-tetramethyl-17-oxapentacyclo[8.7.0.0^{2,7}.0^{3,16}.0^{11,16}]heptadeca-3,13-diene-2,5,15-triol
SMILES	C1=C2C34C(C(=CCC3C5(CCC(C2(C5O4)O)(C(C1O)C)C)C)C)O
Canonical_SMILES	CC1=CC[C@H]2[C@@]3([C@H]1O)O[C@H]1[C@]2(C)CC[C@@]2([C@]1(C3=C[C@H](O)[C@H]2C)O)C
InChI	1/C20H28O4/c1-10-5-6-13-17(3)7-8-18(4)11(2)12(21)9-14-19(13,15(10)22)24-16(17)20(14,18)23/h5,9,11-13,15-16,21-23H,6-8H2,1-4H3
InChI_3D	1S/C20H28O4/c1-10-5-6-13-17(3)7-8-18(4)11(2)12(21)9-14-19(13,15(10)22)24-16(17)20(14,18)23/h5,9,11-13,15-16,21-23H,6-8H2,1-4H3/t11-,12+,13-,15+,16+,17-,18+,19-,20-/m1/s1
AuxInfo	1/0/N:17,18,19,20,2,5,6,7,1,4,11,8,10,3,9,12,15,16,13,14,22,23,24,21/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;s6;s1;s4;s5;s8;;s3s9s10;s3s12;s6s10s12;s7s11s14;s4;s11;s15;s16;s12s13;s8;s9;s14;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;/rC:;-3.5,.866,0;-.5,.866,0;-3,0,0;-3,1.7321,0;-1.4354,3.4697,0;-.6264,4.0575,0;2.0097,3.8318,0;-2,0,0;-2,1.7321,0;1.0962,4.2385,0;-.4173,2.0685,0;-1.5,.866,0;.3917,2.6562,0;-1.3309,2.4752,0;.2872,3.6508,0;-3.5,-.866,0;2.0748,5.6894,0;-2.9952,3.016,0;.1042,5.3912,0;.4962,2.4752,0;3.0073,3.7621,0;-1.0603,-.342,0;1.2007,3.244,0;-.25,-.433,0;-4,.866,0;-3.4698,1.9031,0;-2.9132,2.2245,0;-1.916,3.3319,0;-1.6546,3.9191,0;-.986,4.4048,0;-.3468,4.472,0;2.1307,4.317,0;-2.0868,-.4924,0;-2.25,1.299,0;.7365,4.5859,0;.0157,1.8185,0;-3.067,-1.116,0;-3.75,-1.299,0;-3.933,-.616,0;1.6603,5.969,0;2.4893,5.4098,0;2.3544,6.1039,0;-3.1497,2.5404,0;-2.8407,3.4915,0;-3.4707,3.1705,0;-.393,5.3389,0;.6015,5.4434,0;.052,5.8884,0;3.2265,3.3127,0;-.9735,-.8344,0;1.6575,3.0407,0;
Duplicates	CHEMBL5193678
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193678.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193678.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193678.sdf