CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181022 (96740)

Formula C₁₃H₁₄O₃

MW 218.25

InChIKey WTFIFQXTQCYJKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.5336

PSA 49.69

MR 62.919

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.68723

PM7_Total_Energy_ev -2670.55039

PM7_Electronic_Energy_ev -15730.38379

PM7_Dipole_Debye 0.8036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev -0.144

PM7_COSMO_Area_square_ang 260.54

PM7_COSMO_Volue_cubic_ang 263.52

PM7_Electron_Affinity_ev 0.144

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -4.296

PM7_Electronigativity_ev 4.296

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 2.2224971098265898

OPENEYE_Name (2~{R})-2-[(1~{E},3~{E})-penta-1,3-dienyl]-2,3-dihydrobenzofuran-5,7-diol

SMILES c1c2c(c(cc1O)O)OC(C2)C=CC=CC

Canonical_SMILES C/C=C/C=C/[C@H]1Cc2c(O1)c(O)cc(c2)O

InChI 1/C13H14O3/c1-2-3-4-5-11-7-9-6-10(14)8-12(15)13(9)16-11/h2-6,8,11,14-15H,7H2,1H3

InChI_3D 1S/C13H14O3/c1-2-3-4-5-11-7-9-6-10(14)8-12(15)13(9)16-11/h2-6,8,11,14-15H,7H2,1H3/b3-2+,5-4+/t11-/m0/s1

AuxInfo 1/0/N:13,10,8,7,9,1,11,2,3,5,12,6,4,15,16,14/rA:30cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s7;w7;w8;s3;s9s11;s10;s4s12;s5;s6;s1;s2;s7;s8;s9;s10;s11;s11;s12;s13;s13;s13;s15;s16;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;.868,1.5138,0;4.98,.8626,0;5.7231,1.5317,0;4.0289,1.1715,0;6.6741,1.2228,0;2.6938,-.3125,0;3.2858,.5023,0;7.4172,1.892,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.5138,0;.8677,-.9978,0;-.4337,1.2545,0;5.084,.3735,0;5.6191,2.0208,0;3.9249,1.6606,0;6.7781,.7337,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;7.7518,1.5204,0;7.0826,2.2635,0;7.7888,2.2266,0;-.8646,-1.0013,0;.435,2.7638,0;

Duplicates ChEBI181022

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181022.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181022.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181022.sdf

Formula	C₁₃H₁₄O₃
MW	218.25
InChIKey	WTFIFQXTQCYJKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.5336
PSA	49.69
MR	62.919
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.68723
PM7_Total_Energy_ev	-2670.55039
PM7_Electronic_Energy_ev	-15730.38379
PM7_Dipole_Debye	0.8036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	-0.144
PM7_COSMO_Area_square_ang	260.54
PM7_COSMO_Volue_cubic_ang	263.52
PM7_Electron_Affinity_ev	0.144
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-4.296
PM7_Electronigativity_ev	4.296
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	2.2224971098265898
OPENEYE_Name	(2~{R})-2-[(1~{E},3~{E})-penta-1,3-dienyl]-2,3-dihydrobenzofuran-5,7-diol
SMILES	c1c2c(c(cc1O)O)OC(C2)C=CC=CC
Canonical_SMILES	C/C=C/C=C/[C@H]1Cc2c(O1)c(O)cc(c2)O
InChI	1/C13H14O3/c1-2-3-4-5-11-7-9-6-10(14)8-12(15)13(9)16-11/h2-6,8,11,14-15H,7H2,1H3
InChI_3D	1S/C13H14O3/c1-2-3-4-5-11-7-9-6-10(14)8-12(15)13(9)16-11/h2-6,8,11,14-15H,7H2,1H3/b3-2+,5-4+/t11-/m0/s1
AuxInfo	1/0/N:13,10,8,7,9,1,11,2,3,5,12,6,4,15,16,14/rA:30cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s7;w7;w8;s3;s9s11;s10;s4s12;s5;s6;s1;s2;s7;s8;s9;s10;s11;s11;s12;s13;s13;s13;s15;s16;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;.868,1.5138,0;4.98,.8626,0;5.7231,1.5317,0;4.0289,1.1715,0;6.6741,1.2228,0;2.6938,-.3125,0;3.2858,.5023,0;7.4172,1.892,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.5138,0;.8677,-.9978,0;-.4337,1.2545,0;5.084,.3735,0;5.6191,2.0208,0;3.9249,1.6606,0;6.7781,.7337,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;7.7518,1.5204,0;7.0826,2.2635,0;7.7888,2.2266,0;-.8646,-1.0013,0;.435,2.7638,0;
Duplicates	ChEBI181022
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181022.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181022.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181022.sdf