CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192913 (106408)

Formula C₁₃H₁₆O₂

MW 204.27

InChIKey OHHIVLJVBNCSHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 5

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 3.84

logP 3.0431

PSA 26.3

MR 61.853

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.59254

PM7_Total_Energy_ev -2403.20787

PM7_Electronic_Energy_ev -13796.32495

PM7_Dipole_Debye 1.91815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 267.78

PM7_COSMO_Volue_cubic_ang 270.67

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -5.208

PM7_Electronigativity_ev 5.208

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 3.0441373737373736

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

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

Canonical_SMILES CCCCOC(=O)/C=C/c1ccccc1

InChI 1/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3

InChI_3D 1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3/b10-9+

AuxInfo 1/0/N:10,11,12,1,2,3,4,5,7,8,13,6,9,14,15/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s11;s12;d9;s9s13;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;/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;-1.7321,9.0104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;0,5.0104,0;-1.7321,5.0104,0;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;-2.2321,9.0104,0;-1.2321,9.0104,0;-1.7321,9.5104,0;-1.2321,8.0104,0;-2.2321,8.0104,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;

Duplicates ChEBI192913

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192913.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192913.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192913.sdf

Formula	C₁₃H₁₆O₂
MW	204.27
InChIKey	OHHIVLJVBNCSHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	5
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	3.84
logP	3.0431
PSA	26.3
MR	61.853
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.59254
PM7_Total_Energy_ev	-2403.20787
PM7_Electronic_Energy_ev	-13796.32495
PM7_Dipole_Debye	1.91815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	267.78
PM7_COSMO_Volue_cubic_ang	270.67
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-5.208
PM7_Electronigativity_ev	5.208
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	3.0441373737373736
OPENEYE_Name	butyl (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)/C=C/c1ccccc1
InChI	1/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3
InChI_3D	1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3/b10-9+
AuxInfo	1/0/N:10,11,12,1,2,3,4,5,7,8,13,6,9,14,15/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s11;s12;d9;s9s13;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;/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;-1.7321,9.0104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;0,5.0104,0;-1.7321,5.0104,0;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;-2.2321,9.0104,0;-1.2321,9.0104,0;-1.7321,9.5104,0;-1.2321,8.0104,0;-2.2321,8.0104,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;
Duplicates	ChEBI192913
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192913.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192913.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192913.sdf