CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194959 (108147)

Formula C₁₃H₁₄O₃

MW 218.25

InChIKey HPQVSXSPVIQMCE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 1.5956

PSA 46.53

MR 61.2773

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.02698

PM7_Total_Energy_ev -2670.58891

PM7_Electronic_Energy_ev -15202.96163

PM7_Dipole_Debye 4.18042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 269.11

PM7_COSMO_Volue_cubic_ang 273.57

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 3.1417195529145445

OPENEYE_Name methyl 4-(3-hydroxy-3-methyl-but-1-ynyl)benzoate

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

Canonical_SMILES COC(=O)c1ccc(cc1)C#CC(O)(C)C

InChI 1/C13H14O3/c1-13(2,15)9-8-10-4-6-11(7-5-10)12(14)16-3/h4-7,15H,1-3H3

InChI_3D 1S/C13H14O3/c1-13(2,15)9-8-10-4-6-11(7-5-10)12(14)16-3/h4-7,15H,1-3H3

AuxInfo 1/0/N:10,11,12,3,4,5,6,1,2,7,8,9,13,14,15,16/E:(1,2)(4,5)(6,7)/rA:30nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s1s3d4;s5d6;s8;;;;s2s10s11;d9;s13;s9s12;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;/rC:0,-1,0;0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,3.0104,0;1,-3,0;-1,-3,0;-.866,4.5104,0;0,-3,0;.866,3.5104,0;0,-4,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-2.5,0;1,-3.5,0;1.5,-3,0;-1,-2.5,0;-1,-3.5,0;-1.5,-3,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;.433,-4.25,0;

Duplicates ChEBI194959

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194959.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194959.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194959.sdf

Formula	C₁₃H₁₄O₃
MW	218.25
InChIKey	HPQVSXSPVIQMCE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	1.5956
PSA	46.53
MR	61.2773
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.02698
PM7_Total_Energy_ev	-2670.58891
PM7_Electronic_Energy_ev	-15202.96163
PM7_Dipole_Debye	4.18042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	269.11
PM7_COSMO_Volue_cubic_ang	273.57
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	3.1417195529145445
OPENEYE_Name	methyl 4-(3-hydroxy-3-methyl-but-1-ynyl)benzoate
SMILES	C(#CC(C)(C)O)c1ccc(cc1)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)C#CC(O)(C)C
InChI	1/C13H14O3/c1-13(2,15)9-8-10-4-6-11(7-5-10)12(14)16-3/h4-7,15H,1-3H3
InChI_3D	1S/C13H14O3/c1-13(2,15)9-8-10-4-6-11(7-5-10)12(14)16-3/h4-7,15H,1-3H3
AuxInfo	1/0/N:10,11,12,3,4,5,6,1,2,7,8,9,13,14,15,16/E:(1,2)(4,5)(6,7)/rA:30nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s1s3d4;s5d6;s8;;;;s2s10s11;d9;s13;s9s12;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;/rC:0,-1,0;0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,3.0104,0;1,-3,0;-1,-3,0;-.866,4.5104,0;0,-3,0;.866,3.5104,0;0,-4,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-2.5,0;1,-3.5,0;1.5,-3,0;-1,-2.5,0;-1,-3.5,0;-1.5,-3,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;.433,-4.25,0;
Duplicates	ChEBI194959
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194959.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194959.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194959.sdf