CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2296 (532)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey OSYJLXUUZYSFTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.4324

PSA 66.76

MR 90.0386

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.32301

PM7_Total_Energy_ev -4016.22066

PM7_Electronic_Energy_ev -35999.87448

PM7_Dipole_Debye 4.87448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.971

PM7_LUMO_Energy_ev 0.942

PM7_COSMO_Area_square_ang 314.35

PM7_COSMO_Volue_cubic_ang 405.08

PM7_Electron_Affinity_ev -0.942

PM7_Ionization_Energy_ev 9.971

PM7_Energy_Gap_ev 10.913

PM7_Global_Hardness_ev 5.4565

PM7_Global_Softness_ev 0.18326766242096582

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -1.364125

PM7_Electrophilicity_ev 1.867562562998259

OPENEYE_Name (1~{S},2~{S},4~{S},5~{R},8~{R},9~{R},10~{R},13~{R},17~{S})-4,9-dihydroxy-1,13-dimethyl-6-methylene-11-oxapentacyclo[8.6.1.1^{5,8}.0^{2,8}.0^{13,17}]octadecan-12-one

SMILES C1(=C)CC23CC1C(CC2C4(CCCC5(C4C(C3O)OC5=O)C)C)O

Canonical_SMILES O[C@H]1C[C@@H]2[C@]3(C[C@@H]1C(=C)C3)[C@@H](O)[C@H]1[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O1

InChI 1/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3

InChI_3D 1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12+,13+,14-,15+,16+,18+,19-,20+/m1/s1

AuxInfo 1/0/N:3,20,19,5,7,6,9,4,8,1,10,14,11,13,12,15,2,18,16,17,23,24,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;s5;s5;;;s1s8;s9;;s12;s9s10;s13;s2s6s12;s4s8s11s15;s7s11s12;s16;s18;d2;s2s13;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;-1.1021,-5.1276,0;-.5878,.809,0;-.309,-.9511,0;1.5504,-4.6189,0;.7242,-5.1823,0;1.4757,-3.6217,0;1.309,-.9511,0;1.401,-1.7568,0;1,0,0;.5,-2.1906,0;-.2515,-3.7512,0;-1.223,-3.5141,0;1.6235,-.7818,0;-1.5034,-2.5542,0;-.1768,-4.7484,0;.5,-1.5388,0;.5747,-3.1878,0;-.2291,-6.4976,0;.6495,-4.1851,0;-1.3392,-6.0991,0;-1.7487,-4.3648,0;2.7146,.5864,0;-3.0725,-3.3292,0;-1.085,.7568,0;-.3844,1.2658,0;-.559,-1.3841,0;-.7658,-.7477,0;2.035,-4.4956,0;1.7561,-5.0747,0;1.0733,-5.5402,0;.4323,-5.5882,0;1.6111,-3.1404,0;1.9732,-3.6715,0;1.7658,-.7477,0;1.559,-1.3841,0;1.901,-1.7568,0;1.5122,-2.2442,0;1.2169,.4505,0;.0869,-2.4723,0;-.3917,-3.2712,0;-1.7185,-3.447,0;2.074,-.9988,0;-1.7993,-2.1512,0;-.7289,-6.4826,0;.2706,-6.5125,0;-.2441,-6.9974,0;1.1481,-4.1477,0;.6868,-4.6837,0;.1509,-4.2224,0;3.209,.5119,0;-3.4884,-3.0517,0;

Duplicates ChEBI2296;ChEBI192879_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2296.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2296.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2296.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	OSYJLXUUZYSFTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.4324
PSA	66.76
MR	90.0386
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.32301
PM7_Total_Energy_ev	-4016.22066
PM7_Electronic_Energy_ev	-35999.87448
PM7_Dipole_Debye	4.87448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.971
PM7_LUMO_Energy_ev	0.942
PM7_COSMO_Area_square_ang	314.35
PM7_COSMO_Volue_cubic_ang	405.08
PM7_Electron_Affinity_ev	-0.942
PM7_Ionization_Energy_ev	9.971
PM7_Energy_Gap_ev	10.913
PM7_Global_Hardness_ev	5.4565
PM7_Global_Softness_ev	0.18326766242096582
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-1.364125
PM7_Electrophilicity_ev	1.867562562998259
OPENEYE_Name	(1~{S},2~{S},4~{S},5~{R},8~{R},9~{R},10~{R},13~{R},17~{S})-4,9-dihydroxy-1,13-dimethyl-6-methylene-11-oxapentacyclo[8.6.1.1^{5,8}.0^{2,8}.0^{13,17}]octadecan-12-one
SMILES	C1(=C)CC23CC1C(CC2C4(CCCC5(C4C(C3O)OC5=O)C)C)O
Canonical_SMILES	O[C@H]1C[C@@H]2[C@]3(C[C@@H]1C(=C)C3)[C@@H](O)[C@H]1[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O1
InChI	1/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3
InChI_3D	1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12+,13+,14-,15+,16+,18+,19-,20+/m1/s1
AuxInfo	1/0/N:3,20,19,5,7,6,9,4,8,1,10,14,11,13,12,15,2,18,16,17,23,24,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;s5;s5;;;s1s8;s9;;s12;s9s10;s13;s2s6s12;s4s8s11s15;s7s11s12;s16;s18;d2;s2s13;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;-1.1021,-5.1276,0;-.5878,.809,0;-.309,-.9511,0;1.5504,-4.6189,0;.7242,-5.1823,0;1.4757,-3.6217,0;1.309,-.9511,0;1.401,-1.7568,0;1,0,0;.5,-2.1906,0;-.2515,-3.7512,0;-1.223,-3.5141,0;1.6235,-.7818,0;-1.5034,-2.5542,0;-.1768,-4.7484,0;.5,-1.5388,0;.5747,-3.1878,0;-.2291,-6.4976,0;.6495,-4.1851,0;-1.3392,-6.0991,0;-1.7487,-4.3648,0;2.7146,.5864,0;-3.0725,-3.3292,0;-1.085,.7568,0;-.3844,1.2658,0;-.559,-1.3841,0;-.7658,-.7477,0;2.035,-4.4956,0;1.7561,-5.0747,0;1.0733,-5.5402,0;.4323,-5.5882,0;1.6111,-3.1404,0;1.9732,-3.6715,0;1.7658,-.7477,0;1.559,-1.3841,0;1.901,-1.7568,0;1.5122,-2.2442,0;1.2169,.4505,0;.0869,-2.4723,0;-.3917,-3.2712,0;-1.7185,-3.447,0;2.074,-.9988,0;-1.7993,-2.1512,0;-.7289,-6.4826,0;.2706,-6.5125,0;-.2441,-6.9974,0;1.1481,-4.1477,0;.6868,-4.6837,0;.1509,-4.2224,0;3.209,.5119,0;-3.4884,-3.0517,0;
Duplicates	ChEBI2296;ChEBI192879_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2296.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2296.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2296.sdf