CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI961 (230)

Formula C₁₅H₁₄O₆

MW 290.27

InChIKey BUJOWQKLLDUNTC-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 -157.49844

PM7_Total_Energy_ev -3800.70411

PM7_Electronic_Energy_ev -25346.2293

PM7_Dipole_Debye 1.19082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 295.8

PM7_COSMO_Volue_cubic_ang 319.69

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.901886883116883

OPENEYE_Name 3,4,7-trimethoxydibenzofuran-2,8-diol

SMILES c1c2c3cc(c(c(c3oc2cc(c1O)OC)OC)OC)O

Canonical_SMILES COc1cc2oc3c(c2cc1O)cc(c(c3OC)OC)O

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

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

AuxInfo 1/0/N:13,15,14,1,2,3,4,5,8,9,6,10,7,12,11,17,18,19,21,20,16/rA:35nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3s4;s5;s1;s2;s3d8;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;3.631,-1.1862,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;.3065,-.9587,0;4.6229,-.9863,0;;4.2719,.7349,0;4.9434,-.0258,0;-1.6505,-.5251,0;3.9227,2.4314,0;6.2408,1.1217,0;2.4666,1.122,0;-.3669,-1.698,0;5.2851,-1.7356,0;-.9769,.2139,0;4.5871,1.6839,0;5.9234,.1734,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;-1.281,-.8619,0;-2.02,-.1883,0;-1.9874,-.8946,0;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;-.2151,-2.1744,0;5.7752,-1.6362,0;

Duplicates ChEBI961

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI961.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI961.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI961.sdf

Formula	C₁₅H₁₄O₆
MW	290.27
InChIKey	BUJOWQKLLDUNTC-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	-157.49844
PM7_Total_Energy_ev	-3800.70411
PM7_Electronic_Energy_ev	-25346.2293
PM7_Dipole_Debye	1.19082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	295.8
PM7_COSMO_Volue_cubic_ang	319.69
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.901886883116883
OPENEYE_Name	3,4,7-trimethoxydibenzofuran-2,8-diol
SMILES	c1c2c3cc(c(c(c3oc2cc(c1O)OC)OC)OC)O
Canonical_SMILES	COc1cc2oc3c(c2cc1O)cc(c(c3OC)OC)O
InChI	1/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3
InChI_3D	1S/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3
AuxInfo	1/0/N:13,15,14,1,2,3,4,5,8,9,6,10,7,12,11,17,18,19,21,20,16/rA:35nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3s4;s5;s1;s2;s3d8;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;3.631,-1.1862,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;.3065,-.9587,0;4.6229,-.9863,0;;4.2719,.7349,0;4.9434,-.0258,0;-1.6505,-.5251,0;3.9227,2.4314,0;6.2408,1.1217,0;2.4666,1.122,0;-.3669,-1.698,0;5.2851,-1.7356,0;-.9769,.2139,0;4.5871,1.6839,0;5.9234,.1734,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;-1.281,-.8619,0;-2.02,-.1883,0;-1.9874,-.8946,0;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;-.2151,-2.1744,0;5.7752,-1.6362,0;
Duplicates	ChEBI961
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI961.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI961.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI961.sdf