CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31402 (9383)

Formula C₁₁H₁₂O₂

MW 176.21

InChIKey WJSDHUCWMSHDCR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 4

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 2.58

logP 2.2629

PSA 26.3

MR 52.239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.7663

PM7_Total_Energy_ev -2103.33537

PM7_Electronic_Energy_ev -11002.60882

PM7_Dipole_Debye 2.05863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 228.81

PM7_COSMO_Volue_cubic_ang 226.97

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 9.039

PM7_Global_Hardness_ev 4.5195

PM7_Global_Softness_ev 0.22126341409447947

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.129875

PM7_Electrophilicity_ev 2.6330083250359553

OPENEYE_Name [(~{E})-cinnamyl] acetate

SMILES c1ccc(cc1)C=CCOC(=O)C

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

InChI 1/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3

InChI_3D 1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+

AuxInfo 1/0/N:10,1,2,3,8,4,5,7,11,9,6,12,13/E:(3,4)(6,7)/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s9;s8;d9;s9s11;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;/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;-1.7321,6.0104,0;-1.7321,7.0104,0;-.866,4.5104,0;-2.5981,5.5104,0;-.866,5.5104,0;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;-2.2321,7.0104,0;-1.2321,7.0104,0;-1.7321,7.5104,0;-1.366,4.5104,0;-.366,4.5104,0;

Duplicates ChEBI31402;ChEBI156069

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31402.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31402.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31402.sdf

Formula	C₁₁H₁₂O₂
MW	176.21
InChIKey	WJSDHUCWMSHDCR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	4
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	2.58
logP	2.2629
PSA	26.3
MR	52.239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.7663
PM7_Total_Energy_ev	-2103.33537
PM7_Electronic_Energy_ev	-11002.60882
PM7_Dipole_Debye	2.05863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	228.81
PM7_COSMO_Volue_cubic_ang	226.97
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	9.039
PM7_Global_Hardness_ev	4.5195
PM7_Global_Softness_ev	0.22126341409447947
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.129875
PM7_Electrophilicity_ev	2.6330083250359553
OPENEYE_Name	[(~{E})-cinnamyl] acetate
SMILES	c1ccc(cc1)C=CCOC(=O)C
Canonical_SMILES	CC(=O)OC/C=C/c1ccccc1
InChI	1/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3
InChI_3D	1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+
AuxInfo	1/0/N:10,1,2,3,8,4,5,7,11,9,6,12,13/E:(3,4)(6,7)/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s9;s8;d9;s9s11;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;/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;-1.7321,6.0104,0;-1.7321,7.0104,0;-.866,4.5104,0;-2.5981,5.5104,0;-.866,5.5104,0;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;-2.2321,7.0104,0;-1.2321,7.0104,0;-1.7321,7.5104,0;-1.366,4.5104,0;-.366,4.5104,0;
Duplicates	ChEBI31402;ChEBI156069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31402.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31402.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31402.sdf