CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6042 (2645)

Formula C₁₅H₁₄O₆

MW 290.27

InChIKey VFXXNAVZODKBIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 0.8425

PSA 71.06

MR 69.119

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.70002

PM7_Total_Energy_ev -3801.75943

PM7_Electronic_Energy_ev -26374.12185

PM7_Dipole_Debye 0.74352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.053

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 280.61

PM7_COSMO_Volue_cubic_ang 314.81

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 10.053

PM7_Energy_Gap_ev 9.618

PM7_Global_Hardness_ev 4.809

PM7_Global_Softness_ev 0.20794343938448742

PM7_Chemical_Potential_ev -5.244

PM7_Electronigativity_ev 5.244

PM7_Back_Donation_Energy_ev -1.20225

PM7_Electrophilicity_ev 2.859174048658765

OPENEYE_Name methyl (1~{S},4~{S},8~{R},10~{S},11~{Z},14~{S})-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0^{1,10}.0^{4,14}]tetradeca-2,5-diene-5-carboxylate

SMILES C1=CC23C(C(=CC)C(=O)O2)OC4C3C1C(=CO4)C(=O)OC

Canonical_SMILES COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=CC)/[C@@H]1O2

InChI 1/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3

InChI_3D 1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15+/m1/s1

AuxInfo 1/0/N:14,15,7,1,2,3,5,9,4,11,10,8,6,12,13,17,16,21,18,20,19/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;d3;;s5;w5;s4;s1s4;s5;s9;s11;s2s10s11;s7;;d6;d8;s3s12;s6s13;s10s12;s8s15;s1;s2;s3;s7;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:-2.6273,.5154,0;-3.4913,-1.0001,0;;-.8657,.5116,0;-3.4836,-3.0034,0;-4.3552,-2.4979,0;-3.4822,-4.0034,0;-.8546,1.5115,0;-1.7443,.0184,0;-2.6176,-2.4979,0;-1.7497,-.9844,0;-.8839,-1.4959,0;-2.6176,-1.4923,0;-2.6155,-4.5022,0;.0281,3.0018,0;-5.2217,-2.9971,0;-1.715,2.0211,0;-.0129,-1.0047,0;-4.3552,-1.4923,0;-.8818,-2.4979,0;.0169,2.0019,0;-2.7607,.9973,0;-3.9732,-1.1334,0;.4359,.245,0;-3.9149,-4.254,0;-1.744,.5184,0;-2.487,-2.9806,0;-2.1828,-.7345,0;-1.3179,-1.7442,0;-2.3661,-4.0688,0;-2.8649,-4.9355,0;-2.1821,-4.7516,0;.528,2.9963,0;-.4719,3.0074,0;.0336,3.5018,0;

Duplicates ChEBI6042;ChEBI8274

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6042.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6042.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6042.sdf

Formula	C₁₅H₁₄O₆
MW	290.27
InChIKey	VFXXNAVZODKBIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	0.8425
PSA	71.06
MR	69.119
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.70002
PM7_Total_Energy_ev	-3801.75943
PM7_Electronic_Energy_ev	-26374.12185
PM7_Dipole_Debye	0.74352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.053
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	280.61
PM7_COSMO_Volue_cubic_ang	314.81
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	10.053
PM7_Energy_Gap_ev	9.618
PM7_Global_Hardness_ev	4.809
PM7_Global_Softness_ev	0.20794343938448742
PM7_Chemical_Potential_ev	-5.244
PM7_Electronigativity_ev	5.244
PM7_Back_Donation_Energy_ev	-1.20225
PM7_Electrophilicity_ev	2.859174048658765
OPENEYE_Name	methyl (1~{S},4~{S},8~{R},10~{S},11~{Z},14~{S})-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0^{1,10}.0^{4,14}]tetradeca-2,5-diene-5-carboxylate
SMILES	C1=CC23C(C(=CC)C(=O)O2)OC4C3C1C(=CO4)C(=O)OC
Canonical_SMILES	COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=CC)/[C@@H]1O2
InChI	1/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3
InChI_3D	1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15+/m1/s1
AuxInfo	1/0/N:14,15,7,1,2,3,5,9,4,11,10,8,6,12,13,17,16,21,18,20,19/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;d3;;s5;w5;s4;s1s4;s5;s9;s11;s2s10s11;s7;;d6;d8;s3s12;s6s13;s10s12;s8s15;s1;s2;s3;s7;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:-2.6273,.5154,0;-3.4913,-1.0001,0;;-.8657,.5116,0;-3.4836,-3.0034,0;-4.3552,-2.4979,0;-3.4822,-4.0034,0;-.8546,1.5115,0;-1.7443,.0184,0;-2.6176,-2.4979,0;-1.7497,-.9844,0;-.8839,-1.4959,0;-2.6176,-1.4923,0;-2.6155,-4.5022,0;.0281,3.0018,0;-5.2217,-2.9971,0;-1.715,2.0211,0;-.0129,-1.0047,0;-4.3552,-1.4923,0;-.8818,-2.4979,0;.0169,2.0019,0;-2.7607,.9973,0;-3.9732,-1.1334,0;.4359,.245,0;-3.9149,-4.254,0;-1.744,.5184,0;-2.487,-2.9806,0;-2.1828,-.7345,0;-1.3179,-1.7442,0;-2.3661,-4.0688,0;-2.8649,-4.9355,0;-2.1821,-4.7516,0;.528,2.9963,0;-.4719,3.0074,0;.0336,3.5018,0;
Duplicates	ChEBI6042;ChEBI8274
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6042.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6042.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6042.sdf