CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191514 (105305)

Formula C₁₂H₁₄O₃

MW 206.24

InChIKey XQNPFRPIWBMLRN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.2715

PSA 35.53

MR 58.731

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.57099

PM7_Total_Energy_ev -2548.25447

PM7_Electronic_Energy_ev -14064.96874

PM7_Dipole_Debye 3.52464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 258.41

PM7_COSMO_Volue_cubic_ang 260.02

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 2.3769011049404143

OPENEYE_Name [(~{E})-3-(4-methoxyphenyl)allyl] acetate

SMILES c1cc(ccc1C=CCOC(=O)C)OC

Canonical_SMILES COc1ccc(cc1)/C=C/COC(=O)C

InChI 1/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3

InChI_3D 1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+

AuxInfo 1/0/N:10,11,8,7,1,2,3,4,12,9,5,6,13,14,15/E:(5,6)(7,8)/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;s9;;s8;d9;s6s11;s9s12;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;1.7321,-4,0;1.7321,-5,0;-.866,3.5104,0;.866,-2.5,0;2.5981,-3.5,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-5,0;1.2321,-5,0;1.7321,-5.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.366,-2.5,0;.366,-2.5,0;

Duplicates ChEBI191514

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191514.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191514.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191514.sdf

Formula	C₁₂H₁₄O₃
MW	206.24
InChIKey	XQNPFRPIWBMLRN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.2715
PSA	35.53
MR	58.731
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.57099
PM7_Total_Energy_ev	-2548.25447
PM7_Electronic_Energy_ev	-14064.96874
PM7_Dipole_Debye	3.52464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	258.41
PM7_COSMO_Volue_cubic_ang	260.02
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	2.3769011049404143
OPENEYE_Name	[(~{E})-3-(4-methoxyphenyl)allyl] acetate
SMILES	c1cc(ccc1C=CCOC(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/COC(=O)C
InChI	1/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3
InChI_3D	1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+
AuxInfo	1/0/N:10,11,8,7,1,2,3,4,12,9,5,6,13,14,15/E:(5,6)(7,8)/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;s9;;s8;d9;s6s11;s9s12;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;1.7321,-4,0;1.7321,-5,0;-.866,3.5104,0;.866,-2.5,0;2.5981,-3.5,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-5,0;1.2321,-5,0;1.7321,-5.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.366,-2.5,0;.366,-2.5,0;
Duplicates	ChEBI191514
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191514.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191514.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191514.sdf