CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6857 (3103)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey CCRCUPLGCSFEDV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

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 2.45

logP 1.8728

PSA 26.3

MR 47.432

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.40405

PM7_Total_Energy_ev -1953.23035

PM7_Electronic_Energy_ev -9742.86029

PM7_Dipole_Debye 1.83804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 207.42

PM7_COSMO_Volue_cubic_ang 203.54

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 8.906

PM7_Global_Hardness_ev 4.453

PM7_Global_Softness_ev 0.22456770716370986

PM7_Chemical_Potential_ev -5.239

PM7_Electronigativity_ev 5.239

PM7_Back_Donation_Energy_ev -1.11325

PM7_Electrophilicity_ev 3.0818685156074554

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

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

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

InChI 1/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3

InChI_3D 1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+

AuxInfo 1/0/N:10,1,2,3,4,5,7,8,6,9,11,12/E:(3,4)(5,6)/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;d9;s9s10;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;/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;-1.7321,6.0104,0;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;-2.2321,6.0104,0;-1.2321,6.0104,0;-1.7321,6.5104,0;

Duplicates ChEBI6857;ChEBI194138;ChEBI194139

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6857.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6857.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6857.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	CCRCUPLGCSFEDV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
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	2.45
logP	1.8728
PSA	26.3
MR	47.432
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.40405
PM7_Total_Energy_ev	-1953.23035
PM7_Electronic_Energy_ev	-9742.86029
PM7_Dipole_Debye	1.83804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	207.42
PM7_COSMO_Volue_cubic_ang	203.54
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	8.906
PM7_Global_Hardness_ev	4.453
PM7_Global_Softness_ev	0.22456770716370986
PM7_Chemical_Potential_ev	-5.239
PM7_Electronigativity_ev	5.239
PM7_Back_Donation_Energy_ev	-1.11325
PM7_Electrophilicity_ev	3.0818685156074554
OPENEYE_Name	methyl (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/c1ccccc1
InChI	1/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3
InChI_3D	1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
AuxInfo	1/0/N:10,1,2,3,4,5,7,8,6,9,11,12/E:(3,4)(5,6)/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;d9;s9s10;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;/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;-1.7321,6.0104,0;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;-2.2321,6.0104,0;-1.2321,6.0104,0;-1.7321,6.5104,0;
Duplicates	ChEBI6857;ChEBI194138;ChEBI194139
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6857.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6857.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6857.sdf