CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8116 (3640)

Formula C₂₀H₂₈O₆

MW 364.44

InChIKey QGVLYPPODPLXMB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.33

logP -0.0699

PSA 118.22

MR 94.713

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.32201

PM7_Total_Energy_ev -4605.00942

PM7_Electronic_Energy_ev -40838.88509

PM7_Dipole_Debye 4.17497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 343

PM7_COSMO_Volue_cubic_ang 435.87

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 9.136

PM7_Global_Hardness_ev 4.568

PM7_Global_Softness_ev 0.21891418563922943

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.142

PM7_Electrophilicity_ev 2.8704729640980737

OPENEYE_Name (1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-5-one

SMILES C1=C(C(=O)C2(C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)O)O)O)O)C

Canonical_SMILES OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O

InChI 1/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3

InChI_3D 1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1

AuxInfo 1/0/N:16,17,18,19,1,2,6,20,3,10,4,8,7,9,5,11,15,12,13,14,26,21,22,23,24,25/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s1;s2;s8;;s10;s5s6s7;s7s8s10;s9s11;s9s14;s3;s10;s15;s15;s4;d5;s11;s12;s13;s14;s20;s1;s2;s6;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.309,.9511,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.4723,-3.7353,0;3.9383,1.3404,0;.5,2.5388,0;1.4803,-3.5561,0;2.0318,.26,0;1.9713,-1.7419,0;2.2347,-4.3922,0;4.7728,1.8913,0;-.2939,-.4045,0;3.7135,-.3559,0;1.9698,1.7197,0;2.5908,1.6638,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;3.6628,1.7577,0;4.2137,.9231,0;1.07,-3.8418,0;2.5117,.4002,0;2.4692,-1.7868,0;1.7811,-4.6024,0;4.7429,2.3904,0;

Duplicates ChEBI8116;ChEBI107664

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8116.sdf

Formula	C₂₀H₂₈O₆
MW	364.44
InChIKey	QGVLYPPODPLXMB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.33
logP	-0.0699
PSA	118.22
MR	94.713
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.32201
PM7_Total_Energy_ev	-4605.00942
PM7_Electronic_Energy_ev	-40838.88509
PM7_Dipole_Debye	4.17497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	343
PM7_COSMO_Volue_cubic_ang	435.87
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	9.136
PM7_Global_Hardness_ev	4.568
PM7_Global_Softness_ev	0.21891418563922943
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.142
PM7_Electrophilicity_ev	2.8704729640980737
OPENEYE_Name	(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-5-one
SMILES	C1=C(C(=O)C2(C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)O)O)O)O)C
Canonical_SMILES	OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O
InChI	1/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3
InChI_3D	1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1
AuxInfo	1/0/N:16,17,18,19,1,2,6,20,3,10,4,8,7,9,5,11,15,12,13,14,26,21,22,23,24,25/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s1;s2;s8;;s10;s5s6s7;s7s8s10;s9s11;s9s14;s3;s10;s15;s15;s4;d5;s11;s12;s13;s14;s20;s1;s2;s6;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.309,.9511,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.4723,-3.7353,0;3.9383,1.3404,0;.5,2.5388,0;1.4803,-3.5561,0;2.0318,.26,0;1.9713,-1.7419,0;2.2347,-4.3922,0;4.7728,1.8913,0;-.2939,-.4045,0;3.7135,-.3559,0;1.9698,1.7197,0;2.5908,1.6638,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;3.6628,1.7577,0;4.2137,.9231,0;1.07,-3.8418,0;2.5117,.4002,0;2.4692,-1.7868,0;1.7811,-4.6024,0;4.7429,2.3904,0;
Duplicates	ChEBI8116;ChEBI107664
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8116.sdf