CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4829 (1996)

Formula C₁₄H₁₂O₄

MW 244.25

InChIKey IPAVEOUAXMIIKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.3088

PSA 51.83

MR 68.727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.21503

PM7_Total_Energy_ev -3060.69811

PM7_Electronic_Energy_ev -19386.72567

PM7_Dipole_Debye 3.07588

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 258.64

PM7_COSMO_Volue_cubic_ang 274.29

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 2.674639958911145

OPENEYE_Name 2,4-dimethoxydibenzofuran-3-ol

SMILES c1ccc2c(c1)c3cc(c(c(c3o2)OC)O)OC

Canonical_SMILES COc1c(O)c(OC)cc2c1oc1c2cccc1

InChI 1/C14H12O4/c1-16-11-7-9-8-5-3-4-6-10(8)18-13(9)14(17-2)12(11)15/h3-7,15H,1-2H3

InChI_3D 1S/C14H12O4/c1-16-11-7-9-8-5-3-4-6-10(8)18-13(9)14(17-2)12(11)15/h3-7,15H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,10,12,9,11,16,17,18,15/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5;d9;d10s11;;;s8s9;s12;s10s13;s11s14;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s16;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;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;4.2719,.7349,0;4.9434,-.0258,0;4.9674,-2.6838,0;3.9227,2.4314,0;2.4666,1.122,0;5.9234,.1734,0;5.2851,-1.7356,0;4.5871,1.6839,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.4721,-1.6603,0;4.4933,-2.5249,0;5.4414,-2.8426,0;4.8085,-3.1578,0;3.549,2.0992,0;4.2965,2.7636,0;3.5906,2.8051,0;6.0821,.6476,0;

Duplicates ChEBI4829

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4829.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4829.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4829.sdf

Formula	C₁₄H₁₂O₄
MW	244.25
InChIKey	IPAVEOUAXMIIKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.3088
PSA	51.83
MR	68.727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.21503
PM7_Total_Energy_ev	-3060.69811
PM7_Electronic_Energy_ev	-19386.72567
PM7_Dipole_Debye	3.07588
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	258.64
PM7_COSMO_Volue_cubic_ang	274.29
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	2.674639958911145
OPENEYE_Name	2,4-dimethoxydibenzofuran-3-ol
SMILES	c1ccc2c(c1)c3cc(c(c(c3o2)OC)O)OC
Canonical_SMILES	COc1c(O)c(OC)cc2c1oc1c2cccc1
InChI	1/C14H12O4/c1-16-11-7-9-8-5-3-4-6-10(8)18-13(9)14(17-2)12(11)15/h3-7,15H,1-2H3
InChI_3D	1S/C14H12O4/c1-16-11-7-9-8-5-3-4-6-10(8)18-13(9)14(17-2)12(11)15/h3-7,15H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,10,12,9,11,16,17,18,15/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5;d9;d10s11;;;s8s9;s12;s10s13;s11s14;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s16;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;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;4.2719,.7349,0;4.9434,-.0258,0;4.9674,-2.6838,0;3.9227,2.4314,0;2.4666,1.122,0;5.9234,.1734,0;5.2851,-1.7356,0;4.5871,1.6839,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.4721,-1.6603,0;4.4933,-2.5249,0;5.4414,-2.8426,0;4.8085,-3.1578,0;3.549,2.0992,0;4.2965,2.7636,0;3.5906,2.8051,0;6.0821,.6476,0;
Duplicates	ChEBI4829
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4829.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4829.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4829.sdf