CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10361 (4717)

Formula C₁₆H₁₆O₆

MW 304.3

InChIKey NUNJCHKNADZUSZ-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 -151.23633

PM7_Total_Energy_ev -3950.12546

PM7_Electronic_Energy_ev -27993.74389

PM7_Dipole_Debye 0.56036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 305.08

PM7_COSMO_Volue_cubic_ang 342.97

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 2.6925890893804163

OPENEYE_Name 4,6,7,8-tetramethoxydibenzofuran-3-ol

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

Canonical_SMILES COc1cc2c(c(c1OC)OC)oc1c2ccc(c1OC)O

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

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

AuxInfo 1/0/N:13,14,16,15,1,2,3,4,5,8,9,6,7,10,12,11,18,19,20,22,21,17/rA:38nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3s4;d4;s5;s2;s3;s6d8;d7;d9s11;;;;;s6s7;s8;s9s13;s10s14;s11s15;s12s16;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;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;4.9674,-2.6838,0;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;4.4933,-2.5249,0;5.4414,-2.8426,0;4.8085,-3.1578,0;.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;

Duplicates ChEBI10361

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10361.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10361.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10361.sdf

Formula	C₁₆H₁₆O₆
MW	304.3
InChIKey	NUNJCHKNADZUSZ-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	-151.23633
PM7_Total_Energy_ev	-3950.12546
PM7_Electronic_Energy_ev	-27993.74389
PM7_Dipole_Debye	0.56036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	305.08
PM7_COSMO_Volue_cubic_ang	342.97
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	2.6925890893804163
OPENEYE_Name	4,6,7,8-tetramethoxydibenzofuran-3-ol
SMILES	c1cc(c(c2c1c3cc(c(c(c3o2)OC)OC)OC)OC)O
Canonical_SMILES	COc1cc2c(c(c1OC)OC)oc1c2ccc(c1OC)O
InChI	1/C16H16O6/c1-18-11-7-9-8-5-6-10(17)14(19-2)12(8)22-13(9)16(21-4)15(11)20-3/h5-7,17H,1-4H3
InChI_3D	1S/C16H16O6/c1-18-11-7-9-8-5-6-10(17)14(19-2)12(8)22-13(9)16(21-4)15(11)20-3/h5-7,17H,1-4H3
AuxInfo	1/0/N:13,14,16,15,1,2,3,4,5,8,9,6,7,10,12,11,18,19,20,22,21,17/rA:38nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3s4;d4;s5;s2;s3;s6d8;d7;d9s11;;;;;s6s7;s8;s9s13;s10s14;s11s15;s12s16;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;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;4.9674,-2.6838,0;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;4.4933,-2.5249,0;5.4414,-2.8426,0;4.8085,-3.1578,0;.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;
Duplicates	ChEBI10361
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10361.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10361.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10361.sdf