CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10439 (4736)

Formula C₁₅H₁₄O₅

MW 274.27

InChIKey XLCIGBDZQKRLPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.3174

PSA 61.06

MR 75.219

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.66678

PM7_Total_Energy_ev -3505.3777

PM7_Electronic_Energy_ev -23968.00354

PM7_Dipole_Debye 2.27886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 278.32

PM7_COSMO_Volue_cubic_ang 308.6

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 7.736

PM7_Global_Hardness_ev 3.868

PM7_Global_Softness_ev 0.25853154084798347

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -0.967

PM7_Electrophilicity_ev 2.647967425025853

OPENEYE_Name 1,2,4-trimethoxydibenzofuran-3-ol

SMILES c1ccc2c(c1)c3c(o2)c(c(c(c3OC)OC)O)OC

Canonical_SMILES COc1c(O)c(OC)c(c2c1oc1c2cccc1)OC

InChI 1/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)11(16)14(12)18-2/h4-7,16H,1-3H3

InChI_3D 1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)11(16)14(12)18-2/h4-7,16H,1-3H3

AuxInfo 1/0/N:13,15,14,1,2,3,4,5,7,6,11,9,8,12,10,17,18,20,19,16/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;d10;d9s11;;;;s7s8;s11;s9s13;s10s14;s12s15;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;4.6229,-.9863,0;3.9755,-2.8836,0;3.9227,2.4314,0;6.2652,-1.5367,0;2.4666,1.122,0;5.9234,.1734,0;3.3132,-2.1344,0;4.5871,1.6839,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.3501,-2.5525,0;3.6008,-3.2148,0;4.3066,-3.2583,0;4.2965,2.7636,0;3.549,2.0992,0;3.5906,2.8051,0;6.1657,-1.0467,0;6.3646,-2.0267,0;6.7552,-1.4373,0;6.0821,.6476,0;

Duplicates ChEBI10439

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10439.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10439.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10439.sdf

Formula	C₁₅H₁₄O₅
MW	274.27
InChIKey	XLCIGBDZQKRLPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.3174
PSA	61.06
MR	75.219
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.66678
PM7_Total_Energy_ev	-3505.3777
PM7_Electronic_Energy_ev	-23968.00354
PM7_Dipole_Debye	2.27886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	278.32
PM7_COSMO_Volue_cubic_ang	308.6
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	7.736
PM7_Global_Hardness_ev	3.868
PM7_Global_Softness_ev	0.25853154084798347
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-0.967
PM7_Electrophilicity_ev	2.647967425025853
OPENEYE_Name	1,2,4-trimethoxydibenzofuran-3-ol
SMILES	c1ccc2c(c1)c3c(o2)c(c(c(c3OC)OC)O)OC
Canonical_SMILES	COc1c(O)c(OC)c(c2c1oc1c2cccc1)OC
InChI	1/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)11(16)14(12)18-2/h4-7,16H,1-3H3
InChI_3D	1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)11(16)14(12)18-2/h4-7,16H,1-3H3
AuxInfo	1/0/N:13,15,14,1,2,3,4,5,7,6,11,9,8,12,10,17,18,20,19,16/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;d10;d9s11;;;;s7s8;s11;s9s13;s10s14;s12s15;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;4.6229,-.9863,0;3.9755,-2.8836,0;3.9227,2.4314,0;6.2652,-1.5367,0;2.4666,1.122,0;5.9234,.1734,0;3.3132,-2.1344,0;4.5871,1.6839,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.3501,-2.5525,0;3.6008,-3.2148,0;4.3066,-3.2583,0;4.2965,2.7636,0;3.549,2.0992,0;3.5906,2.8051,0;6.1657,-1.0467,0;6.3646,-2.0267,0;6.7552,-1.4373,0;6.0821,.6476,0;
Duplicates	ChEBI10439
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10439.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10439.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10439.sdf