CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191626 (105404)

Formula C₁₂H₁₄O₂

MW 190.24

InChIKey RGACABDFLVLVCT-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 3.38

logP 2.6514

PSA 26.3

MR 57.046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.47776

PM7_Total_Energy_ev -2253.40477

PM7_Electronic_Energy_ev -12656.50203

PM7_Dipole_Debye 1.88201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 244.79

PM7_COSMO_Volue_cubic_ang 246.07

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 8.915

PM7_Global_Hardness_ev 4.4575

PM7_Global_Softness_ev 0.2243409983174425

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -1.114375

PM7_Electrophilicity_ev 3.0196895401009534

OPENEYE_Name isopropyl (~{E})-3-phenylprop-2-enoate

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

Canonical_SMILES CC(OC(=O)/C=C/c1ccccc1)C

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

InChI_3D 1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+

AuxInfo 1/0/N:10,11,1,2,3,4,5,7,8,12,6,9,13,14/E:(1,2)(4,5)(6,7)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;s10s11;d9;s9s12;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1,6.0104,0;1,6.0104,0;0,6.0104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1,6.5104,0;-1,5.5104,0;-1.5,6.0104,0;1,5.5104,0;1,6.5104,0;1.5,6.0104,0;0,6.5104,0;

Duplicates ChEBI191626

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191626.sdf

Formula	C₁₂H₁₄O₂
MW	190.24
InChIKey	RGACABDFLVLVCT-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	3.38
logP	2.6514
PSA	26.3
MR	57.046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.47776
PM7_Total_Energy_ev	-2253.40477
PM7_Electronic_Energy_ev	-12656.50203
PM7_Dipole_Debye	1.88201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	244.79
PM7_COSMO_Volue_cubic_ang	246.07
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	8.915
PM7_Global_Hardness_ev	4.4575
PM7_Global_Softness_ev	0.2243409983174425
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-1.114375
PM7_Electrophilicity_ev	3.0196895401009534
OPENEYE_Name	isopropyl (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)/C=C/c1ccccc1)C
InChI	1/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3
InChI_3D	1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
AuxInfo	1/0/N:10,11,1,2,3,4,5,7,8,12,6,9,13,14/E:(1,2)(4,5)(6,7)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;s10s11;d9;s9s12;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1,6.0104,0;1,6.0104,0;0,6.0104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1,6.5104,0;-1,5.5104,0;-1.5,6.0104,0;1,5.5104,0;1,6.5104,0;1.5,6.0104,0;0,6.5104,0;
Duplicates	ChEBI191626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191626.sdf