CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7600 (3399)

Formula C₂₀H₂₆O₇

MW 378.42

InChIKey WGVJNQGTZSPMCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.5407

PSA 102.29

MR 96.5446

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.15942

PM7_Total_Energy_ev -4874.12337

PM7_Electronic_Energy_ev -42194.80568

PM7_Dipole_Debye 6.0068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev -0.191

PM7_COSMO_Area_square_ang 362.57

PM7_COSMO_Volue_cubic_ang 454

PM7_Electron_Affinity_ev 0.191

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 9.975

PM7_Global_Hardness_ev 4.9875

PM7_Global_Softness_ev 0.20050125313283207

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -1.246875

PM7_Electrophilicity_ev 2.6884072431077692

OPENEYE_Name [(1~{R},2~{Z},4~{R},8~{R},9~{R},11~{R},12~{S})-1,12-dihydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-2-en-9-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1=C(C2(CC(C(O2)(CC(C3C1OC(=O)C3=C)OC(=O)C(=CC)C)C)O)O)C

Canonical_SMILES C/C=C(C(=O)O[C@@H]1C[C@@]2(C)O[C@](C[C@@H]2O)(/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C

InChI 1/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3

InChI_3D 1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14-,15+,16+,19-,20-/m1/s1

AuxInfo 1/0/N:18,19,17,5,20,6,1,10,9,7,2,3,11,14,13,12,8,4,16,15,25,22,21,26,23,27,24/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;d3;;w6;s7;;;s1;s3s11;s9;s10s12;s2s9;s10s13;s2;s6;s7;s16;d4;d8;s4s11;s15s16;s13;s15;s8s14;s1;s5;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:-4.0705,2.1755,0;-5.8768,2.1847,0;-1.0545,-1.4667,0;;-.7408,-2.4162,0;-3.3944,-5.5769,0;-3.3969,-4.5769,0;-2.5321,-4.0747,0;-8.2946,.9159,0;-5.8586,-2.2035,0;-2.7841,.8892,0;-2.7752,-.9169,0;-8.3036,-.8904,0;-4.0523,-2.2035,0;-6.5794,1.4731,0;-6.5976,-1.4553,0;-6.2601,3.1083,0;-2.5272,-6.0747,0;-4.2642,-4.079,0;-7.5208,-2.942,0;1,.005,0;-1.6649,-4.5726,0;-1.0691,1.4558,0;-5.5192,-.0015,0;-9.2976,-.7807,0;-7.4985,2.9623,0;-2.5346,-3.0748,0;-3.878,2.637,0;-1.0735,-2.7894,0;-.2512,-2.5178,0;-3.8268,-5.828,0;-8.792,.8653,0;-8.3977,1.4051,0;-5.7302,-2.6867,0;-6.2926,-2.4517,0;-2.6686,1.3757,0;-2.6564,-1.4026,0;-8.4102,-1.3789,0;-4.1811,-2.6866,0;-6.7219,2.9167,0;-5.7983,3.3,0;-6.4517,3.5702,0;-2.7761,-6.5084,0;-2.2783,-5.6411,0;-2.0936,-6.3237,0;-4.0152,-3.6454,0;-4.5131,-4.5127,0;-4.6978,-3.8301,0;-7.096,-3.2058,0;-7.7845,-3.3668,0;-7.9455,-2.6782,0;-9.4986,-.3229,0;-7.9983,2.9477,0;

Duplicates ChEBI7600

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7600.sdf

Formula	C₂₀H₂₆O₇
MW	378.42
InChIKey	WGVJNQGTZSPMCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.5407
PSA	102.29
MR	96.5446
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.15942
PM7_Total_Energy_ev	-4874.12337
PM7_Electronic_Energy_ev	-42194.80568
PM7_Dipole_Debye	6.0068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	-0.191
PM7_COSMO_Area_square_ang	362.57
PM7_COSMO_Volue_cubic_ang	454
PM7_Electron_Affinity_ev	0.191
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	9.975
PM7_Global_Hardness_ev	4.9875
PM7_Global_Softness_ev	0.20050125313283207
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-1.246875
PM7_Electrophilicity_ev	2.6884072431077692
OPENEYE_Name	[(1~{R},2~{Z},4~{R},8~{R},9~{R},11~{R},12~{S})-1,12-dihydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-2-en-9-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1=C(C2(CC(C(O2)(CC(C3C1OC(=O)C3=C)OC(=O)C(=CC)C)C)O)O)C
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1C[C@@]2(C)O[C@](C[C@@H]2O)(/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C
InChI	1/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3
InChI_3D	1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14-,15+,16+,19-,20-/m1/s1
AuxInfo	1/0/N:18,19,17,5,20,6,1,10,9,7,2,3,11,14,13,12,8,4,16,15,25,22,21,26,23,27,24/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;d3;;w6;s7;;;s1;s3s11;s9;s10s12;s2s9;s10s13;s2;s6;s7;s16;d4;d8;s4s11;s15s16;s13;s15;s8s14;s1;s5;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:-4.0705,2.1755,0;-5.8768,2.1847,0;-1.0545,-1.4667,0;;-.7408,-2.4162,0;-3.3944,-5.5769,0;-3.3969,-4.5769,0;-2.5321,-4.0747,0;-8.2946,.9159,0;-5.8586,-2.2035,0;-2.7841,.8892,0;-2.7752,-.9169,0;-8.3036,-.8904,0;-4.0523,-2.2035,0;-6.5794,1.4731,0;-6.5976,-1.4553,0;-6.2601,3.1083,0;-2.5272,-6.0747,0;-4.2642,-4.079,0;-7.5208,-2.942,0;1,.005,0;-1.6649,-4.5726,0;-1.0691,1.4558,0;-5.5192,-.0015,0;-9.2976,-.7807,0;-7.4985,2.9623,0;-2.5346,-3.0748,0;-3.878,2.637,0;-1.0735,-2.7894,0;-.2512,-2.5178,0;-3.8268,-5.828,0;-8.792,.8653,0;-8.3977,1.4051,0;-5.7302,-2.6867,0;-6.2926,-2.4517,0;-2.6686,1.3757,0;-2.6564,-1.4026,0;-8.4102,-1.3789,0;-4.1811,-2.6866,0;-6.7219,2.9167,0;-5.7983,3.3,0;-6.4517,3.5702,0;-2.7761,-6.5084,0;-2.2783,-5.6411,0;-2.0936,-6.3237,0;-4.0152,-3.6454,0;-4.5131,-4.5127,0;-4.6978,-3.8301,0;-7.096,-3.2058,0;-7.7845,-3.3668,0;-7.9455,-2.6782,0;-9.4986,-.3229,0;-7.9983,2.9477,0;
Duplicates	ChEBI7600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7600.sdf