CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3208 (1110)

Formula C₂₀H₂₂O₇

MW 374.39

InChIKey BMVJFNLJSZHNNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 1.5265

PSA 99.13

MR 95.0708

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.46028

PM7_Total_Energy_ev -4818.86092

PM7_Electronic_Energy_ev -40036.73945

PM7_Dipole_Debye 1.41536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.046

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 360.06

PM7_COSMO_Volue_cubic_ang 443.23

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 10.046

PM7_Energy_Gap_ev 9.231

PM7_Global_Hardness_ev 4.6155

PM7_Global_Softness_ev 0.2166612501354133

PM7_Chemical_Potential_ev -5.4305

PM7_Electronigativity_ev 5.4305

PM7_Back_Donation_Energy_ev -1.153875

PM7_Electrophilicity_ev 3.1947059094355974

OPENEYE_Name [(2~{Z},4~{R},8~{R},9~{R},11~{R})-2-(hydroxymethyl)-11-methyl-7-methylene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradeca-1(13),2-dien-9-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1=C2C(=CC3C(C(=C)C(=O)O3)C(CC(C1=O)(O2)C)OC(=O)C(=CC)C)CO

Canonical_SMILES C/C=C(C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C

InChI 1/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3

InChI_3D 1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15-,17+,20-/m1/s1

AuxInfo 1/0/N:17,18,8,19,9,2,1,12,20,10,5,3,4,13,15,6,14,11,7,16,26,21,23,22,25,27,24/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s3;;s1;s5;d5;;w9;s10;;s2;s5s13;s12s14;s6s12;s9;s10;s16;s3;d6;d7;d11;s4s16;s7s13;s20;s11s15;s1;s2;s8;s8;s9;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s26;/rC:-8.2946,.9159,0;-4.0705,2.1755,0;-5.8768,2.1847,0;-6.5794,1.4731,0;-1.0545,-1.4667,0;-8.3036,-.8904,0;;-.7408,-2.4162,0;-4.2642,-4.079,0;-3.3969,-4.5769,0;-2.5321,-4.0747,0;-5.8586,-2.2035,0;-2.7841,.8892,0;-2.7752,-.9169,0;-4.0523,-2.2035,0;-6.5976,-1.4553,0;-5.129,-4.5812,0;-3.3944,-5.5769,0;-7.5208,-2.942,0;-6.2601,3.1083,0;-9.1157,-1.4739,0;1,.005,0;-1.6649,-4.5726,0;-5.5192,-.0015,0;-1.0691,1.4558,0;-6.6433,4.032,0;-2.5346,-3.0748,0;-8.6984,1.2108,0;-3.878,2.637,0;-1.0735,-2.7894,0;-.2512,-2.5178,0;-4.2654,-3.579,0;-5.7302,-2.6867,0;-6.2926,-2.4517,0;-2.6686,1.3757,0;-2.6564,-1.4026,0;-4.1811,-2.6866,0;-4.8779,-5.0136,0;-5.38,-4.1488,0;-5.5614,-4.8322,0;-2.8944,-5.5756,0;-3.8944,-5.5781,0;-3.3932,-6.0769,0;-7.096,-3.2058,0;-7.9455,-2.6782,0;-7.7845,-3.3668,0;-6.7219,2.9167,0;-5.7983,3.3,0;-7.1391,4.0969,0;

Duplicates ChEBI3208

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3208.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3208.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3208.sdf

Formula	C₂₀H₂₂O₇
MW	374.39
InChIKey	BMVJFNLJSZHNNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	1.5265
PSA	99.13
MR	95.0708
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.46028
PM7_Total_Energy_ev	-4818.86092
PM7_Electronic_Energy_ev	-40036.73945
PM7_Dipole_Debye	1.41536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.046
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	360.06
PM7_COSMO_Volue_cubic_ang	443.23
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	10.046
PM7_Energy_Gap_ev	9.231
PM7_Global_Hardness_ev	4.6155
PM7_Global_Softness_ev	0.2166612501354133
PM7_Chemical_Potential_ev	-5.4305
PM7_Electronigativity_ev	5.4305
PM7_Back_Donation_Energy_ev	-1.153875
PM7_Electrophilicity_ev	3.1947059094355974
OPENEYE_Name	[(2~{Z},4~{R},8~{R},9~{R},11~{R})-2-(hydroxymethyl)-11-methyl-7-methylene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradeca-1(13),2-dien-9-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1=C2C(=CC3C(C(=C)C(=O)O3)C(CC(C1=O)(O2)C)OC(=O)C(=CC)C)CO
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C
InChI	1/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3
InChI_3D	1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15-,17+,20-/m1/s1
AuxInfo	1/0/N:17,18,8,19,9,2,1,12,20,10,5,3,4,13,15,6,14,11,7,16,26,21,23,22,25,27,24/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s3;;s1;s5;d5;;w9;s10;;s2;s5s13;s12s14;s6s12;s9;s10;s16;s3;d6;d7;d11;s4s16;s7s13;s20;s11s15;s1;s2;s8;s8;s9;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s26;/rC:-8.2946,.9159,0;-4.0705,2.1755,0;-5.8768,2.1847,0;-6.5794,1.4731,0;-1.0545,-1.4667,0;-8.3036,-.8904,0;;-.7408,-2.4162,0;-4.2642,-4.079,0;-3.3969,-4.5769,0;-2.5321,-4.0747,0;-5.8586,-2.2035,0;-2.7841,.8892,0;-2.7752,-.9169,0;-4.0523,-2.2035,0;-6.5976,-1.4553,0;-5.129,-4.5812,0;-3.3944,-5.5769,0;-7.5208,-2.942,0;-6.2601,3.1083,0;-9.1157,-1.4739,0;1,.005,0;-1.6649,-4.5726,0;-5.5192,-.0015,0;-1.0691,1.4558,0;-6.6433,4.032,0;-2.5346,-3.0748,0;-8.6984,1.2108,0;-3.878,2.637,0;-1.0735,-2.7894,0;-.2512,-2.5178,0;-4.2654,-3.579,0;-5.7302,-2.6867,0;-6.2926,-2.4517,0;-2.6686,1.3757,0;-2.6564,-1.4026,0;-4.1811,-2.6866,0;-4.8779,-5.0136,0;-5.38,-4.1488,0;-5.5614,-4.8322,0;-2.8944,-5.5756,0;-3.8944,-5.5781,0;-3.3932,-6.0769,0;-7.096,-3.2058,0;-7.9455,-2.6782,0;-7.7845,-3.3668,0;-6.7219,2.9167,0;-5.7983,3.3,0;-7.1391,4.0969,0;
Duplicates	ChEBI3208
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3208.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3208.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3208.sdf