CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192920 (106413)

Formula C₁₃H₁₆O₂

MW 204.27

InChIKey IQZUZPKOFSOVET-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 5

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 3.6

logP 2.899

PSA 26.3

MR 61.853

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.23962

PM7_Total_Energy_ev -2403.22466

PM7_Electronic_Energy_ev -14045.54295

PM7_Dipole_Debye 1.90898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 265.2

PM7_COSMO_Volue_cubic_ang 271.89

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 8.911

PM7_Global_Hardness_ev 4.4555

PM7_Global_Softness_ev 0.22444170126809562

PM7_Chemical_Potential_ev -5.2015

PM7_Electronigativity_ev 5.2015

PM7_Back_Donation_Energy_ev -1.113875

PM7_Electrophilicity_ev 3.036202698911458

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

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

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

InChI 1/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3

InChI_3D 1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+

AuxInfo 1/0/N:10,11,1,2,3,4,5,7,8,12,13,6,9,14,15/E:(1,2)(4,5)(6,7)/rA:31nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;;s10s11s12;d9;s9s12;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;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;-2.7321,7.0104,0;-1.7321,8.0104,0;-1.7321,6.0104,0;-1.7321,7.0104,0;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;-2.7321,6.5104,0;-2.7321,7.5104,0;-3.2321,7.0104,0;-2.2321,8.0104,0;-1.2321,8.0104,0;-1.7321,8.5104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-1.2321,7.0104,0;

Duplicates ChEBI192920

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192920.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192920.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192920.sdf

Formula	C₁₃H₁₆O₂
MW	204.27
InChIKey	IQZUZPKOFSOVET-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	5
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	3.6
logP	2.899
PSA	26.3
MR	61.853
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.23962
PM7_Total_Energy_ev	-2403.22466
PM7_Electronic_Energy_ev	-14045.54295
PM7_Dipole_Debye	1.90898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	265.2
PM7_COSMO_Volue_cubic_ang	271.89
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	8.911
PM7_Global_Hardness_ev	4.4555
PM7_Global_Softness_ev	0.22444170126809562
PM7_Chemical_Potential_ev	-5.2015
PM7_Electronigativity_ev	5.2015
PM7_Back_Donation_Energy_ev	-1.113875
PM7_Electrophilicity_ev	3.036202698911458
OPENEYE_Name	isobutyl (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OCC(C)C
Canonical_SMILES	CC(COC(=O)/C=C/c1ccccc1)C
InChI	1/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChI_3D	1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+
AuxInfo	1/0/N:10,11,1,2,3,4,5,7,8,12,13,6,9,14,15/E:(1,2)(4,5)(6,7)/rA:31nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;;s10s11s12;d9;s9s12;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;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;-2.7321,7.0104,0;-1.7321,8.0104,0;-1.7321,6.0104,0;-1.7321,7.0104,0;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;-2.7321,6.5104,0;-2.7321,7.5104,0;-3.2321,7.0104,0;-2.2321,8.0104,0;-1.2321,8.0104,0;-1.7321,8.5104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-1.2321,7.0104,0;
Duplicates	ChEBI192920
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192920.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192920.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192920.sdf