CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193489 (2535986)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey GGFNXKFGVQQNRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 2.5724

PSA 26.3

MR 56.728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.91816

PM7_Total_Energy_ev -2281.03602

PM7_Electronic_Energy_ev -13012.69719

PM7_Dipole_Debye 2.23502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev 0.247

PM7_COSMO_Area_square_ang 252.09

PM7_COSMO_Volue_cubic_ang 256.72

PM7_Electron_Affinity_ev -0.247

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 9.794

PM7_Global_Hardness_ev 4.897

PM7_Global_Softness_ev 0.20420665713702266

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -1.22425

PM7_Electrophilicity_ev 2.2077292219726363

OPENEYE_Name ethyl 4-phenylbutanoate

SMILES c1ccc(cc1)CCCC(=O)OCC

Canonical_SMILES CCOC(=O)CCCc1ccccc1

InChI 1/C12H16O2/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

InChI_3D 1S/C12H16O2/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

AuxInfo 1/0/N:8,12,1,2,3,11,4,5,9,10,6,7,13,14/E:(4,5)(7,8)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s9s10;s8;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;-.866,8.5104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-.866,7.5104,0;.866,6.5104,0;-.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,8.5104,0;-.866,9.0104,0;-1.366,8.5104,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;-.366,7.5104,0;-1.366,7.5104,0;

Duplicates CHEMBL5193489

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193489.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193489.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193489.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	GGFNXKFGVQQNRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	2.5724
PSA	26.3
MR	56.728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.91816
PM7_Total_Energy_ev	-2281.03602
PM7_Electronic_Energy_ev	-13012.69719
PM7_Dipole_Debye	2.23502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	0.247
PM7_COSMO_Area_square_ang	252.09
PM7_COSMO_Volue_cubic_ang	256.72
PM7_Electron_Affinity_ev	-0.247
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	9.794
PM7_Global_Hardness_ev	4.897
PM7_Global_Softness_ev	0.20420665713702266
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-1.22425
PM7_Electrophilicity_ev	2.2077292219726363
OPENEYE_Name	ethyl 4-phenylbutanoate
SMILES	c1ccc(cc1)CCCC(=O)OCC
Canonical_SMILES	CCOC(=O)CCCc1ccccc1
InChI	1/C12H16O2/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChI_3D	1S/C12H16O2/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
AuxInfo	1/0/N:8,12,1,2,3,11,4,5,9,10,6,7,13,14/E:(4,5)(7,8)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s9s10;s8;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;-.866,8.5104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-.866,7.5104,0;.866,6.5104,0;-.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,8.5104,0;-.866,9.0104,0;-1.366,8.5104,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;-.366,7.5104,0;-1.366,7.5104,0;
Duplicates	CHEMBL5193489
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193489.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193489.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193489.sdf