CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192355_s0 (105993)

Formula C₁₄H₁₈O₄

MW 250.29

InChIKey PYYHOQKLLMMOGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.7179

PSA 55.76

MR 68.7148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.80952

PM7_Total_Energy_ev -3143.12237

PM7_Electronic_Energy_ev -19632.25704

PM7_Dipole_Debye 2.73935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev 0.06

PM7_COSMO_Area_square_ang 300.92

PM7_COSMO_Volue_cubic_ang 316.81

PM7_Electron_Affinity_ev -0.06

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 9.082

PM7_Global_Hardness_ev 4.541

PM7_Global_Softness_ev 0.22021581149526537

PM7_Chemical_Potential_ev -4.481

PM7_Electronigativity_ev 4.481

PM7_Back_Donation_Energy_ev -1.13525

PM7_Electrophilicity_ev 2.2108963884606916

OPENEYE_Name methyl 2-[4-[(2~{R})-2-hydroxy-3-methyl-but-3-enoxy]phenyl]acetate

SMILES c1cc(ccc1CC(=O)OC)OCC(C(=C)C)O

Canonical_SMILES COC(=O)Cc1ccc(cc1)OC[C@@H](C(=C)C)O

InChI 1/C14H18O4/c1-10(2)13(15)9-18-12-6-4-11(5-7-12)8-14(16)17-3/h4-7,13,15H,1,8-9H2,2-3H3

InChI_3D 1S/C14H18O4/c1-10(2)13(15)9-18-12-6-4-11(5-7-12)8-14(16)17-3/h4-7,13,15H,1,8-9H2,2-3H3/t13-/m0/s1

AuxInfo 1/0/N:7,10,11,1,2,3,4,12,13,8,5,6,14,9,16,15,18,17/E:(4,5)(6,7)/rA:36cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s8;;s5s9;;s8s13;d9;s14;s6s13;s9s11;s1;s2;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,5.5104,0;2.5981,4.5104,0;0,-2,0;3.4641,4.0104,0;1.7321,-2,0;0,-1,0;.866,3.5104,0;1.7321,4.0104,0;-.866,-2.5,0;1.2321,4.8764,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,5.7604,0;3.0311,5.7604,0;3.7141,4.4434,0;3.2141,3.5774,0;3.8971,3.7604,0;1.9821,-2.433,0;1.4821,-1.567,0;2.1651,-1.75,0;.5,-1,0;-.5,-1,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;.7321,4.8764,0;

Duplicates ChEBI192355_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192355_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192355_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192355_s0.sdf

Formula	C₁₄H₁₈O₄
MW	250.29
InChIKey	PYYHOQKLLMMOGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.7179
PSA	55.76
MR	68.7148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.80952
PM7_Total_Energy_ev	-3143.12237
PM7_Electronic_Energy_ev	-19632.25704
PM7_Dipole_Debye	2.73935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	0.06
PM7_COSMO_Area_square_ang	300.92
PM7_COSMO_Volue_cubic_ang	316.81
PM7_Electron_Affinity_ev	-0.06
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	9.082
PM7_Global_Hardness_ev	4.541
PM7_Global_Softness_ev	0.22021581149526537
PM7_Chemical_Potential_ev	-4.481
PM7_Electronigativity_ev	4.481
PM7_Back_Donation_Energy_ev	-1.13525
PM7_Electrophilicity_ev	2.2108963884606916
OPENEYE_Name	methyl 2-[4-[(2~{R})-2-hydroxy-3-methyl-but-3-enoxy]phenyl]acetate
SMILES	c1cc(ccc1CC(=O)OC)OCC(C(=C)C)O
Canonical_SMILES	COC(=O)Cc1ccc(cc1)OC[C@@H](C(=C)C)O
InChI	1/C14H18O4/c1-10(2)13(15)9-18-12-6-4-11(5-7-12)8-14(16)17-3/h4-7,13,15H,1,8-9H2,2-3H3
InChI_3D	1S/C14H18O4/c1-10(2)13(15)9-18-12-6-4-11(5-7-12)8-14(16)17-3/h4-7,13,15H,1,8-9H2,2-3H3/t13-/m0/s1
AuxInfo	1/0/N:7,10,11,1,2,3,4,12,13,8,5,6,14,9,16,15,18,17/E:(4,5)(6,7)/rA:36cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s8;;s5s9;;s8s13;d9;s14;s6s13;s9s11;s1;s2;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,5.5104,0;2.5981,4.5104,0;0,-2,0;3.4641,4.0104,0;1.7321,-2,0;0,-1,0;.866,3.5104,0;1.7321,4.0104,0;-.866,-2.5,0;1.2321,4.8764,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,5.7604,0;3.0311,5.7604,0;3.7141,4.4434,0;3.2141,3.5774,0;3.8971,3.7604,0;1.9821,-2.433,0;1.4821,-1.567,0;2.1651,-1.75,0;.5,-1,0;-.5,-1,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;.7321,4.8764,0;
Duplicates	ChEBI192355_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192355_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192355_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192355_s0.sdf