CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193979_s0 (107316)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey HPTSLVKZADSUNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

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 0.38

logP 1.4211

PSA 49.83

MR 47.023

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.42833

PM7_Total_Energy_ev -2247.72733

PM7_Electronic_Energy_ev -11593.11975

PM7_Dipole_Debye 0.81432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 211.5

PM7_COSMO_Volue_cubic_ang 215.49

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 9.225

PM7_Global_Hardness_ev 4.6125

PM7_Global_Softness_ev 0.21680216802168023

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -1.153125

PM7_Electrophilicity_ev 2.5064143360433606

OPENEYE_Name 1-[(2~{S},3~{R})-3-(4-hydroxyphenyl)oxiran-2-yl]ethanone

SMILES c1cc(ccc1C2C(O2)C(=O)C)O

Canonical_SMILES CC(=O)[C@H]1O[C@@H]1c1ccc(cc1)O

InChI 1/C10H10O3/c1-6(11)9-10(13-9)7-2-4-8(12)5-3-7/h2-5,9-10,12H,1H3

InChI_3D 1S/C10H10O3/c1-6(11)9-10(13-9)7-2-4-8(12)5-3-7/h2-5,9-10,12H,1H3/t9-,10-/m1/s1

AuxInfo 1/0/N:10,1,2,3,4,7,5,6,9,8,11,13,12/E:(2,3)(4,5)/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s7;d7;s8s9;s6;s1;s2;s3;s4;s8;s9;s10;s10;s10;s13;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;-.9399,.3413,0;-2.8296,1.0276,0;1.9399,.3413,0;;1,0,0;2.1143,1.326,0;2.7055,-.302,0;.5,.8682,0;-3.7695,1.3689,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-.0866,-.4924,0;1.0866,-.4924,0;1.622,1.4132,0;2.6066,1.2388,0;2.2015,1.8184,0;-4.1523,1.0472,0;

Duplicates ChEBI193979_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193979_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193979_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193979_s0.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	HPTSLVKZADSUNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
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	0.38
logP	1.4211
PSA	49.83
MR	47.023
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.42833
PM7_Total_Energy_ev	-2247.72733
PM7_Electronic_Energy_ev	-11593.11975
PM7_Dipole_Debye	0.81432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	211.5
PM7_COSMO_Volue_cubic_ang	215.49
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	9.225
PM7_Global_Hardness_ev	4.6125
PM7_Global_Softness_ev	0.21680216802168023
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-1.153125
PM7_Electrophilicity_ev	2.5064143360433606
OPENEYE_Name	1-[(2~{S},3~{R})-3-(4-hydroxyphenyl)oxiran-2-yl]ethanone
SMILES	c1cc(ccc1C2C(O2)C(=O)C)O
Canonical_SMILES	CC(=O)[C@H]1O[C@@H]1c1ccc(cc1)O
InChI	1/C10H10O3/c1-6(11)9-10(13-9)7-2-4-8(12)5-3-7/h2-5,9-10,12H,1H3
InChI_3D	1S/C10H10O3/c1-6(11)9-10(13-9)7-2-4-8(12)5-3-7/h2-5,9-10,12H,1H3/t9-,10-/m1/s1
AuxInfo	1/0/N:10,1,2,3,4,7,5,6,9,8,11,13,12/E:(2,3)(4,5)/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s7;d7;s8s9;s6;s1;s2;s3;s4;s8;s9;s10;s10;s10;s13;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;-.9399,.3413,0;-2.8296,1.0276,0;1.9399,.3413,0;;1,0,0;2.1143,1.326,0;2.7055,-.302,0;.5,.8682,0;-3.7695,1.3689,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-.0866,-.4924,0;1.0866,-.4924,0;1.622,1.4132,0;2.6066,1.2388,0;2.2015,1.8184,0;-4.1523,1.0472,0;
Duplicates	ChEBI193979_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193979_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193979_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193979_s0.sdf