CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38750_s0 (12470)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey SAXHIDRUJXPDOD-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 5

Unbranched_Chain 3

Chiral_Centers 1

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 1.47

logP 1.2831

PSA 46.53

MR 48.2758

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.11305

PM7_Total_Energy_ev -2276.05467

PM7_Electronic_Energy_ev -12456.24709

PM7_Dipole_Debye 3.16155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.746

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 217.52

PM7_COSMO_Volue_cubic_ang 224.38

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 9.746

PM7_Energy_Gap_ev 9.683

PM7_Global_Hardness_ev 4.8415

PM7_Global_Softness_ev 0.20654755757513169

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.210375

PM7_Electrophilicity_ev 2.484159893628008

OPENEYE_Name ethyl (2~{R})-2-hydroxy-2-phenyl-acetate

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

Canonical_SMILES CCOC(=O)[C@@H](c1ccccc1)O

InChI 1/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3

InChI_3D 1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:8,9,1,2,3,4,5,6,10,7,12,11,13/E:(4,5)(6,7)/rA:25cCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7;d7;s10;s7s9;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;2.5981,3.5104,0;1.7321,4.0104,0;0,3.0104,0;-.866,4.5104,0;-1,3.0104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,3.9434,0;2.3481,3.0774,0;3.0311,3.2604,0;1.4821,3.5774,0;1.9821,4.4434,0;.5,3.0104,0;-1.25,3.4434,0;

Duplicates ChEBI38750_s0;ChEBI78405;ChEBI78406

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38750_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38750_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38750_s0.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	SAXHIDRUJXPDOD-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	5
Unbranched_Chain	3
Chiral_Centers	1
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	1.47
logP	1.2831
PSA	46.53
MR	48.2758
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.11305
PM7_Total_Energy_ev	-2276.05467
PM7_Electronic_Energy_ev	-12456.24709
PM7_Dipole_Debye	3.16155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.746
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	217.52
PM7_COSMO_Volue_cubic_ang	224.38
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	9.746
PM7_Energy_Gap_ev	9.683
PM7_Global_Hardness_ev	4.8415
PM7_Global_Softness_ev	0.20654755757513169
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.210375
PM7_Electrophilicity_ev	2.484159893628008
OPENEYE_Name	ethyl (2~{R})-2-hydroxy-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OCC)O
Canonical_SMILES	CCOC(=O)[C@@H](c1ccccc1)O
InChI	1/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
InChI_3D	1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:8,9,1,2,3,4,5,6,10,7,12,11,13/E:(4,5)(6,7)/rA:25cCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7;d7;s10;s7s9;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;2.5981,3.5104,0;1.7321,4.0104,0;0,3.0104,0;-.866,4.5104,0;-1,3.0104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,3.9434,0;2.3481,3.0774,0;3.0311,3.2604,0;1.4821,3.5774,0;1.9821,4.4434,0;.5,3.0104,0;-1.25,3.4434,0;
Duplicates	ChEBI38750_s0;ChEBI78405;ChEBI78406
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38750_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38750_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38750_s0.sdf