CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10222 (4686)

Formula C₁₅H₁₄O₆

MW 290.27

InChIKey SHQNKPHNRFEQQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.023

PSA 81.29

MR 77.242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.13449

PM7_Total_Energy_ev -3800.61429

PM7_Electronic_Energy_ev -25848.4702

PM7_Dipole_Debye 1.84451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 288.92

PM7_COSMO_Volue_cubic_ang 320.79

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 2.7912546844502275

OPENEYE_Name 3,4,6-trimethoxydibenzofuran-2,7-diol

SMILES c1cc(c(c2c1c3cc(c(c(c3o2)OC)OC)O)OC)O

Canonical_SMILES COc1c(OC)c(O)cc2c1oc1c2ccc(c1OC)O

InChI 1/C15H14O6/c1-18-13-9(16)5-4-7-8-6-10(17)14(19-2)15(20-3)12(8)21-11(7)13/h4-6,16-17H,1-3H3

InChI_3D 1S/C15H14O6/c1-18-13-9(16)5-4-7-8-6-10(17)14(19-2)15(20-3)12(8)21-11(7)13/h4-6,16-17H,1-3H3

AuxInfo 1/0/N:13,15,14,1,2,3,4,5,8,9,6,7,10,12,11,17,18,19,21,20,16/rA:35nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;d3s4;d4;s5;s2;s3;s6d8;d7;d9s11;;;;s6s7;s8;s9;s10s13;s11s14;s12s15;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:1.2916,-1.175,0;.3065,-.9587,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;;4.6229,-.9863,0;.6786,.7423,0;4.2719,.7349,0;4.9434,-.0258,0;1.0491,2.4343,0;3.9227,2.4314,0;6.2408,1.1217,0;2.4666,1.122,0;-.9769,.2139,0;5.2851,-1.7356,0;.3754,1.6952,0;4.5871,1.6839,0;5.9234,.1734,0;1.4445,-1.651,0;-.0302,-1.3284,0;3.4721,-1.6603,0;.6796,2.7711,0;1.4186,2.0974,0;1.3859,2.8038,0;3.549,2.0992,0;4.2965,2.7636,0;3.5906,2.8051,0;5.7667,1.2804,0;6.3995,1.5958,0;6.7149,.963,0;-1.3137,-.1556,0;5.7752,-1.6362,0;

Duplicates ChEBI10222

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10222.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10222.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10222.sdf

Formula	C₁₅H₁₄O₆
MW	290.27
InChIKey	SHQNKPHNRFEQQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.023
PSA	81.29
MR	77.242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.13449
PM7_Total_Energy_ev	-3800.61429
PM7_Electronic_Energy_ev	-25848.4702
PM7_Dipole_Debye	1.84451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	288.92
PM7_COSMO_Volue_cubic_ang	320.79
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	2.7912546844502275
OPENEYE_Name	3,4,6-trimethoxydibenzofuran-2,7-diol
SMILES	c1cc(c(c2c1c3cc(c(c(c3o2)OC)OC)O)OC)O
Canonical_SMILES	COc1c(OC)c(O)cc2c1oc1c2ccc(c1OC)O
InChI	1/C15H14O6/c1-18-13-9(16)5-4-7-8-6-10(17)14(19-2)15(20-3)12(8)21-11(7)13/h4-6,16-17H,1-3H3
InChI_3D	1S/C15H14O6/c1-18-13-9(16)5-4-7-8-6-10(17)14(19-2)15(20-3)12(8)21-11(7)13/h4-6,16-17H,1-3H3
AuxInfo	1/0/N:13,15,14,1,2,3,4,5,8,9,6,7,10,12,11,17,18,19,21,20,16/rA:35nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;d3s4;d4;s5;s2;s3;s6d8;d7;d9s11;;;;s6s7;s8;s9;s10s13;s11s14;s12s15;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:1.2916,-1.175,0;.3065,-.9587,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;;4.6229,-.9863,0;.6786,.7423,0;4.2719,.7349,0;4.9434,-.0258,0;1.0491,2.4343,0;3.9227,2.4314,0;6.2408,1.1217,0;2.4666,1.122,0;-.9769,.2139,0;5.2851,-1.7356,0;.3754,1.6952,0;4.5871,1.6839,0;5.9234,.1734,0;1.4445,-1.651,0;-.0302,-1.3284,0;3.4721,-1.6603,0;.6796,2.7711,0;1.4186,2.0974,0;1.3859,2.8038,0;3.549,2.0992,0;4.2965,2.7636,0;3.5906,2.8051,0;5.7667,1.2804,0;6.3995,1.5958,0;6.7149,.963,0;-1.3137,-.1556,0;5.7752,-1.6362,0;
Duplicates	ChEBI10222
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10222.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10222.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10222.sdf