CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187225 (101667)

Formula C₁₂H₁₄O₂

MW 190.24

InChIKey QRGSTISKDZCDHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

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 2.63

logP 2.696

PSA 26.3

MR 56.254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.18389

PM7_Total_Energy_ev -2253.28736

PM7_Electronic_Energy_ev -12901.43711

PM7_Dipole_Debye 2.22518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.791

PM7_LUMO_Energy_ev -0.064

PM7_COSMO_Area_square_ang 241.44

PM7_COSMO_Volue_cubic_ang 249.32

PM7_Electron_Affinity_ev 0.064

PM7_Ionization_Energy_ev 9.791

PM7_Energy_Gap_ev 9.727

PM7_Global_Hardness_ev 4.8635

PM7_Global_Softness_ev 0.20561324149275215

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -1.215875

PM7_Electrophilicity_ev 2.496171095918577

OPENEYE_Name benzyl (~{E})-2-methylbut-2-enoate

SMILES c1ccc(cc1)COC(=O)C(=CC)C

Canonical_SMILES C/C=C(/C(=O)OCc1ccccc1)C

InChI 1/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3

InChI_3D 1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+

AuxInfo 1/0/N:10,11,7,1,2,3,4,5,12,8,6,9,13,14/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s8;s7;s8;s6;d9;s9s12;s1;s2;s3;s4;s5;s7;s10;s10;s10;s11;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;-.866,5.5104,0;-.866,4.5104,0;.866,5.5104,0;-1.7321,6.0104,0;0,3.0104,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,6.5104,0;.616,5.0774,0;1.116,5.9434,0;1.299,5.2604,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-2.1651,6.2604,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI187225

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187225.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187225.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187225.sdf

Formula	C₁₂H₁₄O₂
MW	190.24
InChIKey	QRGSTISKDZCDHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
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	2.63
logP	2.696
PSA	26.3
MR	56.254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.18389
PM7_Total_Energy_ev	-2253.28736
PM7_Electronic_Energy_ev	-12901.43711
PM7_Dipole_Debye	2.22518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.791
PM7_LUMO_Energy_ev	-0.064
PM7_COSMO_Area_square_ang	241.44
PM7_COSMO_Volue_cubic_ang	249.32
PM7_Electron_Affinity_ev	0.064
PM7_Ionization_Energy_ev	9.791
PM7_Energy_Gap_ev	9.727
PM7_Global_Hardness_ev	4.8635
PM7_Global_Softness_ev	0.20561324149275215
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-1.215875
PM7_Electrophilicity_ev	2.496171095918577
OPENEYE_Name	benzyl (~{E})-2-methylbut-2-enoate
SMILES	c1ccc(cc1)COC(=O)C(=CC)C
Canonical_SMILES	C/C=C(/C(=O)OCc1ccccc1)C
InChI	1/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3
InChI_3D	1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+
AuxInfo	1/0/N:10,11,7,1,2,3,4,5,12,8,6,9,13,14/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s8;s7;s8;s6;d9;s9s12;s1;s2;s3;s4;s5;s7;s10;s10;s10;s11;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;-.866,5.5104,0;-.866,4.5104,0;.866,5.5104,0;-1.7321,6.0104,0;0,3.0104,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,6.5104,0;.616,5.0774,0;1.116,5.9434,0;1.299,5.2604,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-2.1651,6.2604,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI187225
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187225.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187225.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187225.sdf