CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111715 (12794)

Formula C₁₁H₁₂O₃

MW 192.21

InChIKey UUEPXFWSBUIUAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.9685

PSA 46.53

MR 54.262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.99634

PM7_Total_Energy_ev -2398.75397

PM7_Electronic_Energy_ev -12569.36002

PM7_Dipole_Debye 1.42344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 238.5

PM7_COSMO_Volue_cubic_ang 237.04

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.5318462683150185

OPENEYE_Name [(~{E})-3-(4-hydroxyphenyl)allyl] acetate

SMILES c1cc(ccc1C=CCOC(=O)C)O

Canonical_SMILES CC(=O)OC/C=C/c1ccc(cc1)O

InChI 1/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3

InChI_3D 1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3/b3-2+

AuxInfo 1/0/N:10,8,7,1,2,3,4,11,9,5,6,12,13,14/E:(4,5)(6,7)/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;s9;s8;d9;s6;s9s11;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;1.7321,-4,0;1.7321,-5,0;.866,-2.5,0;2.5981,-3.5,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-5,0;1.2321,-5,0;1.7321,-5.5,0;1.366,-2.5,0;.366,-2.5,0;-.433,3.2604,0;

Duplicates CHEMBL111715

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111715.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111715.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111715.sdf

Formula	C₁₁H₁₂O₃
MW	192.21
InChIKey	UUEPXFWSBUIUAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.9685
PSA	46.53
MR	54.262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.99634
PM7_Total_Energy_ev	-2398.75397
PM7_Electronic_Energy_ev	-12569.36002
PM7_Dipole_Debye	1.42344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	238.5
PM7_COSMO_Volue_cubic_ang	237.04
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.5318462683150185
OPENEYE_Name	[(~{E})-3-(4-hydroxyphenyl)allyl] acetate
SMILES	c1cc(ccc1C=CCOC(=O)C)O
Canonical_SMILES	CC(=O)OC/C=C/c1ccc(cc1)O
InChI	1/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3
InChI_3D	1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3/b3-2+
AuxInfo	1/0/N:10,8,7,1,2,3,4,11,9,5,6,12,13,14/E:(4,5)(6,7)/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;s9;s8;d9;s6;s9s11;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;1.7321,-4,0;1.7321,-5,0;.866,-2.5,0;2.5981,-3.5,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-5,0;1.2321,-5,0;1.7321,-5.5,0;1.366,-2.5,0;.366,-2.5,0;-.433,3.2604,0;
Duplicates	CHEMBL111715
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111715.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111715.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111715.sdf