CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189992_s0 (104101)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey QGHNDAKWOGAJHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.7171

PSA 26.3

MR 45

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.67253

PM7_Total_Energy_ev -1953.57139

PM7_Electronic_Energy_ev -10391.82

PM7_Dipole_Debye 4.66378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 191.63

PM7_COSMO_Volue_cubic_ang 197.31

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 9.753

PM7_Global_Hardness_ev 4.8765

PM7_Global_Softness_ev 0.20506510817184456

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.219125

PM7_Electrophilicity_ev 2.4633140828463036

OPENEYE_Name (3~{S})-3-phenyltetrahydrofuran-2-one

SMILES c1ccc(cc1)C2C(=O)OCC2

Canonical_SMILES O=C1OCC[C@H]1c1ccccc1

InChI 1/C10H10O2/c11-10-9(6-7-12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChI_3D 1S/C10H10O2/c11-10-9(6-7-12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,8,9,6,10,7,11,12/E:(2,3)(4,5)/rA:22cCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7s8;d7;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;/rC:-.6117,-3.7401,0;-1.5261,-3.3352,0;.1996,-3.1554,0;-1.6303,-2.3355,0;.0954,-2.1556,0;-.8201,-1.7406,0;-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-2.2592,1.2604,0;-.5007,1.5426,0;-.5599,-4.2374,0;-1.9304,-3.6294,0;.6559,-3.3598,0;-2.0875,-2.133,0;.501,-1.8633,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;

Duplicates ChEBI189992_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189992_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189992_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189992_s0.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	QGHNDAKWOGAJHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.7171
PSA	26.3
MR	45
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.67253
PM7_Total_Energy_ev	-1953.57139
PM7_Electronic_Energy_ev	-10391.82
PM7_Dipole_Debye	4.66378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	191.63
PM7_COSMO_Volue_cubic_ang	197.31
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	9.753
PM7_Global_Hardness_ev	4.8765
PM7_Global_Softness_ev	0.20506510817184456
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.219125
PM7_Electrophilicity_ev	2.4633140828463036
OPENEYE_Name	(3~{S})-3-phenyltetrahydrofuran-2-one
SMILES	c1ccc(cc1)C2C(=O)OCC2
Canonical_SMILES	O=C1OCC[C@H]1c1ccccc1
InChI	1/C10H10O2/c11-10-9(6-7-12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI_3D	1S/C10H10O2/c11-10-9(6-7-12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,8,9,6,10,7,11,12/E:(2,3)(4,5)/rA:22cCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7s8;d7;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;/rC:-.6117,-3.7401,0;-1.5261,-3.3352,0;.1996,-3.1554,0;-1.6303,-2.3355,0;.0954,-2.1556,0;-.8201,-1.7406,0;-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-2.2592,1.2604,0;-.5007,1.5426,0;-.5599,-4.2374,0;-1.9304,-3.6294,0;.6559,-3.3598,0;-2.0875,-2.133,0;.501,-1.8633,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;
Duplicates	ChEBI189992_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189992_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189992_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189992_s0.sdf