CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2209 (495)

Formula C₁₆H₁₆O₆

MW 304.3

InChIKey ZUMWPOBUQWYISM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.326

PSA 70.29

MR 81.711

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.79496

PM7_Total_Energy_ev -3950.08848

PM7_Electronic_Energy_ev -28185.43566

PM7_Dipole_Debye 4.81679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 305.44

PM7_COSMO_Volue_cubic_ang 342.02

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 2.738644112247574

OPENEYE_Name 1,3,4,6-tetramethoxydibenzofuran-2-ol

SMILES c1cc2c3c(c(c(c(c3OC)O)OC)OC)oc2c(c1)OC

Canonical_SMILES COc1c(O)c(OC)c2c(c1OC)oc1c2cccc1OC

InChI 1/C16H16O6/c1-18-9-7-5-6-8-10-13(19-2)11(17)15(20-3)16(21-4)14(10)22-12(8)9/h5-7,17H,1-4H3

InChI_3D 1S/C16H16O6/c1-18-9-7-5-6-8-10-13(19-2)11(17)15(20-3)16(21-4)14(10)22-12(8)9/h5-7,17H,1-4H3

AuxInfo 1/0/N:13,14,16,15,1,2,3,4,8,5,11,6,9,7,12,10,18,19,20,22,21,17/rA:38nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;d4;d5;d3s6;s5;s7;d9;d10s11;;;;;s6s7;s11;s8s13;s9s14;s10s15;s12s16;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:.3065,-.9587,0;1.2916,-1.175,0;;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;.6786,.7423,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;-.6014,1.9091,0;3.9755,-2.8836,0;3.9227,2.4314,0;6.2408,1.1217,0;2.4666,1.122,0;5.2851,-1.7356,0;.3754,1.6952,0;3.3132,-2.1344,0;4.5871,1.6839,0;5.9234,.1734,0;-.0302,-1.3284,0;1.4445,-1.651,0;-.4884,.107,0;-.7084,1.4207,0;-.4945,2.3976,0;-1.0899,2.0161,0;3.6008,-3.2148,0;4.3066,-3.2583,0;4.3501,-2.5525,0;3.549,2.0992,0;4.2965,2.7636,0;3.5906,2.8051,0;5.7667,1.2804,0;6.7149,.963,0;6.3995,1.5958,0;5.7752,-1.6362,0;

Duplicates ChEBI2209

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2209.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2209.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2209.sdf

Formula	C₁₆H₁₆O₆
MW	304.3
InChIKey	ZUMWPOBUQWYISM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.326
PSA	70.29
MR	81.711
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.79496
PM7_Total_Energy_ev	-3950.08848
PM7_Electronic_Energy_ev	-28185.43566
PM7_Dipole_Debye	4.81679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	305.44
PM7_COSMO_Volue_cubic_ang	342.02
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	2.738644112247574
OPENEYE_Name	1,3,4,6-tetramethoxydibenzofuran-2-ol
SMILES	c1cc2c3c(c(c(c(c3OC)O)OC)OC)oc2c(c1)OC
Canonical_SMILES	COc1c(O)c(OC)c2c(c1OC)oc1c2cccc1OC
InChI	1/C16H16O6/c1-18-9-7-5-6-8-10-13(19-2)11(17)15(20-3)16(21-4)14(10)22-12(8)9/h5-7,17H,1-4H3
InChI_3D	1S/C16H16O6/c1-18-9-7-5-6-8-10-13(19-2)11(17)15(20-3)16(21-4)14(10)22-12(8)9/h5-7,17H,1-4H3
AuxInfo	1/0/N:13,14,16,15,1,2,3,4,8,5,11,6,9,7,12,10,18,19,20,22,21,17/rA:38nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;d4;d5;d3s6;s5;s7;d9;d10s11;;;;;s6s7;s11;s8s13;s9s14;s10s15;s12s16;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:.3065,-.9587,0;1.2916,-1.175,0;;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;.6786,.7423,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;-.6014,1.9091,0;3.9755,-2.8836,0;3.9227,2.4314,0;6.2408,1.1217,0;2.4666,1.122,0;5.2851,-1.7356,0;.3754,1.6952,0;3.3132,-2.1344,0;4.5871,1.6839,0;5.9234,.1734,0;-.0302,-1.3284,0;1.4445,-1.651,0;-.4884,.107,0;-.7084,1.4207,0;-.4945,2.3976,0;-1.0899,2.0161,0;3.6008,-3.2148,0;4.3066,-3.2583,0;4.3501,-2.5525,0;3.549,2.0992,0;4.2965,2.7636,0;3.5906,2.8051,0;5.7667,1.2804,0;6.7149,.963,0;6.3995,1.5958,0;5.7752,-1.6362,0;
Duplicates	ChEBI2209
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2209.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2209.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2209.sdf