CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188154 (102511)

Formula C₁₃H₁₆O₃

MW 220.27

InChIKey OTRYQGATVJEWCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

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 2.34

logP 3.0041

PSA 49.69

MR 65.984

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.55476

PM7_Total_Energy_ev -2697.63174

PM7_Electronic_Energy_ev -16533.85027

PM7_Dipole_Debye 3.20323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 266.1

PM7_COSMO_Volue_cubic_ang 280.36

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.3383658684083213

OPENEYE_Name 5-methoxy-4-methyl-3-[(1~{E},3~{E})-penta-1,3-dienyl]benzene-1,2-diol

SMILES c1c(c(c(c(c1O)O)C=CC=CC)C)OC

Canonical_SMILES C/C=C/C=C/c1c(O)c(O)cc(c1C)OC

InChI 1/C13H16O3/c1-4-5-6-7-10-9(2)12(16-3)8-11(14)13(10)15/h4-8,14-15H,1-3H3

InChI_3D 1S/C13H16O3/c1-4-5-6-7-10-9(2)12(16-3)8-11(14)13(10)15/h4-8,14-15H,1-3H3/b5-4+,7-6+

AuxInfo 1/0/N:12,11,13,10,9,8,7,1,3,2,5,4,6,14,15,16/rA:32nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s1;s2d5;s2;w7;s8;w9;s3;s10;;s5;s6;s4s13;s1;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;2.3818,-.3797,0;3.4759,4.995,0;.866,-1.5,0;-1.735,2.0001,0;0,3.0104,0;0,-1,0;-1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;3.0377,3.2463,0;2.1761,4.7489,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;3.2272,5.4288,0;3.9096,5.2437,0;3.7246,4.5613,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI188154

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188154.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188154.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188154.sdf

Formula	C₁₃H₁₆O₃
MW	220.27
InChIKey	OTRYQGATVJEWCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
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	2.34
logP	3.0041
PSA	49.69
MR	65.984
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.55476
PM7_Total_Energy_ev	-2697.63174
PM7_Electronic_Energy_ev	-16533.85027
PM7_Dipole_Debye	3.20323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	266.1
PM7_COSMO_Volue_cubic_ang	280.36
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.3383658684083213
OPENEYE_Name	5-methoxy-4-methyl-3-[(1~{E},3~{E})-penta-1,3-dienyl]benzene-1,2-diol
SMILES	c1c(c(c(c(c1O)O)C=CC=CC)C)OC
Canonical_SMILES	C/C=C/C=C/c1c(O)c(O)cc(c1C)OC
InChI	1/C13H16O3/c1-4-5-6-7-10-9(2)12(16-3)8-11(14)13(10)15/h4-8,14-15H,1-3H3
InChI_3D	1S/C13H16O3/c1-4-5-6-7-10-9(2)12(16-3)8-11(14)13(10)15/h4-8,14-15H,1-3H3/b5-4+,7-6+
AuxInfo	1/0/N:12,11,13,10,9,8,7,1,3,2,5,4,6,14,15,16/rA:32nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s1;s2d5;s2;w7;s8;w9;s3;s10;;s5;s6;s4s13;s1;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;2.3818,-.3797,0;3.4759,4.995,0;.866,-1.5,0;-1.735,2.0001,0;0,3.0104,0;0,-1,0;-1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;3.0377,3.2463,0;2.1761,4.7489,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;3.2272,5.4288,0;3.9096,5.2437,0;3.7246,4.5613,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI188154
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188154.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188154.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188154.sdf