CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181873 (97253)

Formula C₁₃H₁₄O₄

MW 234.25

InChIKey NQXQVSUQVNEFEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 1.506

PSA 69.92

MR 64.0808

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.1722

PM7_Total_Energy_ev -2965.55135

PM7_Electronic_Energy_ev -17295.2421

PM7_Dipole_Debye 2.71215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.268

PM7_COSMO_Area_square_ang 271.74

PM7_COSMO_Volue_cubic_ang 274.52

PM7_Electron_Affinity_ev 0.268

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 2.337214389711235

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

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

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

InChI 1/C13H14O4/c14-5-3-1-2-4-11-7-9-6-10(15)8-12(16)13(9)17-11/h1-4,6,8,11,14-16H,5,7H2

InChI_3D 1S/C13H14O4/c14-5-3-1-2-4-11-7-9-6-10(15)8-12(16)13(9)17-11/h1-4,6,8,11,14-16H,5,7H2/b3-1+,4-2+/t11-/m0/s1

AuxInfo 1/0/N:8,7,10,9,13,1,11,2,3,5,12,6,4,17,15,16,14/rA:31cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s7;w7;w8;s3;s9s11;s10;s4s12;s5;s6;s13;s1;s2;s7;s8;s9;s10;s11;s11;s12;s13;s13;s15;s16;s17;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;.868,1.5138,0;3.8209,2.1496,0;4.564,2.8188,0;4.0289,1.1715,0;4.356,3.7969,0;2.6938,-.3125,0;3.2858,.5023,0;5.0991,4.4661,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.5138,0;5.8422,5.1353,0;.8677,-.9978,0;-.4337,1.2545,0;3.3454,2.3041,0;5.0395,2.6643,0;4.5044,1.017,0;3.8805,3.9514,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;4.7645,4.8377,0;5.4337,4.0946,0;-.8646,-1.0013,0;.435,2.7638,0;5.7382,5.6244,0;

Duplicates ChEBI181873

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181873.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181873.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181873.sdf

Formula	C₁₃H₁₄O₄
MW	234.25
InChIKey	NQXQVSUQVNEFEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	1.506
PSA	69.92
MR	64.0808
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.1722
PM7_Total_Energy_ev	-2965.55135
PM7_Electronic_Energy_ev	-17295.2421
PM7_Dipole_Debye	2.71215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.268
PM7_COSMO_Area_square_ang	271.74
PM7_COSMO_Volue_cubic_ang	274.52
PM7_Electron_Affinity_ev	0.268
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	2.337214389711235
OPENEYE_Name	(2~{R})-2-[(1~{E},3~{E})-5-hydroxypenta-1,3-dienyl]-2,3-dihydrobenzofuran-5,7-diol
SMILES	c1c2c(c(cc1O)O)OC(C2)C=CC=CCO
Canonical_SMILES	OC/C=C/C=C/[C@H]1Cc2c(O1)c(O)cc(c2)O
InChI	1/C13H14O4/c14-5-3-1-2-4-11-7-9-6-10(15)8-12(16)13(9)17-11/h1-4,6,8,11,14-16H,5,7H2
InChI_3D	1S/C13H14O4/c14-5-3-1-2-4-11-7-9-6-10(15)8-12(16)13(9)17-11/h1-4,6,8,11,14-16H,5,7H2/b3-1+,4-2+/t11-/m0/s1
AuxInfo	1/0/N:8,7,10,9,13,1,11,2,3,5,12,6,4,17,15,16,14/rA:31cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s7;w7;w8;s3;s9s11;s10;s4s12;s5;s6;s13;s1;s2;s7;s8;s9;s10;s11;s11;s12;s13;s13;s15;s16;s17;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;.868,1.5138,0;3.8209,2.1496,0;4.564,2.8188,0;4.0289,1.1715,0;4.356,3.7969,0;2.6938,-.3125,0;3.2858,.5023,0;5.0991,4.4661,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.5138,0;5.8422,5.1353,0;.8677,-.9978,0;-.4337,1.2545,0;3.3454,2.3041,0;5.0395,2.6643,0;4.5044,1.017,0;3.8805,3.9514,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;4.7645,4.8377,0;5.4337,4.0946,0;-.8646,-1.0013,0;.435,2.7638,0;5.7382,5.6244,0;
Duplicates	ChEBI181873
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181873.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181873.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181873.sdf