CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183426 (98239)

Formula C₁₀H₁₁NO₃

MW 193.2

InChIKey WGRBXYNOOMXHSY-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.4892

PSA 47.56

MR 51.6247

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.69417

PM7_Total_Energy_ev -2448.74533

PM7_Electronic_Energy_ev -13573.26827

PM7_Dipole_Debye 4.35145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 216.5

PM7_COSMO_Volue_cubic_ang 219.79

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.2445

PM7_Electronigativity_ev 4.2445

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.1424402723272684

OPENEYE_Name ~{N}-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

SMILES c1cc2c(cc1NC(=O)C)OCCO2

Canonical_SMILES CC(=O)Nc1ccc2c(c1)OCCO2

InChI 1/C10H11NO3/c1-7(12)11-8-2-3-9-10(6-8)14-5-4-13-9/h2-3,6H,4-5H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H11NO3/c1-7(12)11-8-2-3-9-10(6-8)14-5-4-13-9/h2-3,6H,4-5H2,1H3,(H,11,12)

AuxInfo 1/1/N:10,1,2,8,9,3,7,4,5,6,11,12,13,14/F:m/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s7;s4s7;d7;s5s8;s6s9;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-1.5129,-2.8829,0;3.4735,.0022,0;3.4748,-1.0035,0;-2.3782,-3.3841,0;-1.5143,-1.8829,0;-.6461,-3.3816,0;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;-2.6288,-2.9514,0;-2.1276,-3.8167,0;-2.8108,-3.6347,0;-1.9477,-1.6335,0;

Duplicates ChEBI183426

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183426.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183426.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183426.sdf

Formula	C₁₀H₁₁NO₃
MW	193.2
InChIKey	WGRBXYNOOMXHSY-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.4892
PSA	47.56
MR	51.6247
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.69417
PM7_Total_Energy_ev	-2448.74533
PM7_Electronic_Energy_ev	-13573.26827
PM7_Dipole_Debye	4.35145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	216.5
PM7_COSMO_Volue_cubic_ang	219.79
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.2445
PM7_Electronigativity_ev	4.2445
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.1424402723272684
OPENEYE_Name	~{N}-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILES	c1cc2c(cc1NC(=O)C)OCCO2
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)OCCO2
InChI	1/C10H11NO3/c1-7(12)11-8-2-3-9-10(6-8)14-5-4-13-9/h2-3,6H,4-5H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H11NO3/c1-7(12)11-8-2-3-9-10(6-8)14-5-4-13-9/h2-3,6H,4-5H2,1H3,(H,11,12)
AuxInfo	1/1/N:10,1,2,8,9,3,7,4,5,6,11,12,13,14/F:m/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s7;s4s7;d7;s5s8;s6s9;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-1.5129,-2.8829,0;3.4735,.0022,0;3.4748,-1.0035,0;-2.3782,-3.3841,0;-1.5143,-1.8829,0;-.6461,-3.3816,0;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;-2.6288,-2.9514,0;-2.1276,-3.8167,0;-2.8108,-3.6347,0;-1.9477,-1.6335,0;
Duplicates	ChEBI183426
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183426.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183426.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183426.sdf