CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194709 (107884)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey HGVWMTAIIYNQSI-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.6604

PSA 35.53

MR 47.5065

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.89497

PM7_Total_Energy_ev -2248.6028

PM7_Electronic_Energy_ev -12049.71625

PM7_Dipole_Debye 3.81119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 201.34

PM7_COSMO_Volue_cubic_ang 205.14

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.7193938267992976

OPENEYE_Name 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

SMILES c1cc2c(cc1C(=O)C)OCCO2

Canonical_SMILES CC(=O)c1ccc2c(c1)OCCO2

InChI 1/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3

InChI_3D 1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3

AuxInfo 1/0/N:10,1,2,8,9,3,7,4,5,6,11,12,13/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s7;d7;s5s8;s6s9;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-.8653,-1.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.732,-1.0082,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-2.1654,-.7588,0;

Duplicates ChEBI194709

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194709.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194709.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194709.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	HGVWMTAIIYNQSI-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.6604
PSA	35.53
MR	47.5065
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.89497
PM7_Total_Energy_ev	-2248.6028
PM7_Electronic_Energy_ev	-12049.71625
PM7_Dipole_Debye	3.81119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	201.34
PM7_COSMO_Volue_cubic_ang	205.14
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.7193938267992976
OPENEYE_Name	1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILES	c1cc2c(cc1C(=O)C)OCCO2
Canonical_SMILES	CC(=O)c1ccc2c(c1)OCCO2
InChI	1/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
InChI_3D	1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
AuxInfo	1/0/N:10,1,2,8,9,3,7,4,5,6,11,12,13/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s7;d7;s5s8;s6s9;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-.8653,-1.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.732,-1.0082,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-2.1654,-.7588,0;
Duplicates	ChEBI194709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194709.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194709.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194709.sdf