CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193202 (106577)

Formula C₁₈H₁₄O₆

MW 326.3

InChIKey MCZUQLCHJXYTSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.3083

PSA 96.97

MR 86.662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.56995

PM7_Total_Energy_ev -4169.69722

PM7_Electronic_Energy_ev -29836.45419

PM7_Dipole_Debye 3.98504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 315.95

PM7_COSMO_Volue_cubic_ang 365.13

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 2.917482365907421

OPENEYE_Name 1-(3,4-dihydroxyphenyl)-3-(4-methoxybenzofuran-5-yl)propane-1,3-dione

SMILES c1cc2c(cco2)c(c1C(=O)CC(=O)c3ccc(c(c3)O)O)OC

Canonical_SMILES COc1c(ccc2c1cco2)C(=O)CC(=O)c1ccc(c(c1)O)O

InChI 1/C18H14O6/c1-23-18-11(3-5-17-12(18)6-7-24-17)15(21)9-14(20)10-2-4-13(19)16(22)8-10/h2-8,19,22H,9H2,1H3

InChI_3D 1S/C18H14O6/c1-23-18-11(3-5-17-12(18)6-7-24-17)15(21)9-14(20)10-2-4-13(19)16(22)8-10/h2-8,19,22H,9H2,1H3

AuxInfo 1/0/N:17,2,1,4,3,5,7,6,18,9,10,8,12,15,16,13,11,14,22,19,20,23,24,21/rA:38nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s5;s2d6;s1;s3d8;s4;s6d12;s8d10;s9;s10;;s15s16;d15;d16;s7s11;s12;s13;s14s17;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s22;s23;/rC:0,1.0058,0;-1.7277,-4.0025,0;.868,1.5138,0;-2.5909,-4.5076,0;2.6938,-.3125,0;-2.5997,-2.5024,0;3.2858,.5023,0;1.736,-.0012,0;-1.7277,-3.0025,0;;1.736,1.0058,0;-3.4628,-4.0075,0;-3.4717,-3.0024,0;.868,-.4978,0;-.8624,-2.5012,0;-.8653,-.5013,0;1.7332,-1.9983,0;-.8639,-1.5013,0;.0043,-3,0;-1.732,-.0025,0;2.6938,1.3169,0;-4.3259,-4.5125,0;-4.3391,-2.5049,0;.8675,-1.4978,0;-.4337,1.2545,0;-1.294,-4.2513,0;.868,2.0138,0;-2.5887,-5.0076,0;2.8483,-.788,0;-2.5997,-2.0024,0;3.7858,.5023,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-4.323,-5.0125,0;-4.7714,-2.7561,0;

Duplicates ChEBI193202

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193202.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193202.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193202.sdf

Formula	C₁₈H₁₄O₆
MW	326.3
InChIKey	MCZUQLCHJXYTSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.3083
PSA	96.97
MR	86.662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.56995
PM7_Total_Energy_ev	-4169.69722
PM7_Electronic_Energy_ev	-29836.45419
PM7_Dipole_Debye	3.98504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	315.95
PM7_COSMO_Volue_cubic_ang	365.13
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	2.917482365907421
OPENEYE_Name	1-(3,4-dihydroxyphenyl)-3-(4-methoxybenzofuran-5-yl)propane-1,3-dione
SMILES	c1cc2c(cco2)c(c1C(=O)CC(=O)c3ccc(c(c3)O)O)OC
Canonical_SMILES	COc1c(ccc2c1cco2)C(=O)CC(=O)c1ccc(c(c1)O)O
InChI	1/C18H14O6/c1-23-18-11(3-5-17-12(18)6-7-24-17)15(21)9-14(20)10-2-4-13(19)16(22)8-10/h2-8,19,22H,9H2,1H3
InChI_3D	1S/C18H14O6/c1-23-18-11(3-5-17-12(18)6-7-24-17)15(21)9-14(20)10-2-4-13(19)16(22)8-10/h2-8,19,22H,9H2,1H3
AuxInfo	1/0/N:17,2,1,4,3,5,7,6,18,9,10,8,12,15,16,13,11,14,22,19,20,23,24,21/rA:38nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s5;s2d6;s1;s3d8;s4;s6d12;s8d10;s9;s10;;s15s16;d15;d16;s7s11;s12;s13;s14s17;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s22;s23;/rC:0,1.0058,0;-1.7277,-4.0025,0;.868,1.5138,0;-2.5909,-4.5076,0;2.6938,-.3125,0;-2.5997,-2.5024,0;3.2858,.5023,0;1.736,-.0012,0;-1.7277,-3.0025,0;;1.736,1.0058,0;-3.4628,-4.0075,0;-3.4717,-3.0024,0;.868,-.4978,0;-.8624,-2.5012,0;-.8653,-.5013,0;1.7332,-1.9983,0;-.8639,-1.5013,0;.0043,-3,0;-1.732,-.0025,0;2.6938,1.3169,0;-4.3259,-4.5125,0;-4.3391,-2.5049,0;.8675,-1.4978,0;-.4337,1.2545,0;-1.294,-4.2513,0;.868,2.0138,0;-2.5887,-5.0076,0;2.8483,-.788,0;-2.5997,-2.0024,0;3.7858,.5023,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-4.323,-5.0125,0;-4.7714,-2.7561,0;
Duplicates	ChEBI193202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193202.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193202.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193202.sdf