CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187630_t1 (2529550)

Formula C₁₀H₉NO₄

MW 207.19

InChIKey AGGXPHANJGQMMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.6409

PSA 64.96

MR 52.023

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.2535

PM7_Total_Energy_ev -2713.68015

PM7_Electronic_Energy_ev -14345.25281

PM7_Dipole_Debye 2.32774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.894

PM7_COSMO_Area_square_ang 227.7

PM7_COSMO_Volue_cubic_ang 232.45

PM7_Electron_Affinity_ev 1.894

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.113

PM7_Global_Hardness_ev 3.5565

PM7_Global_Softness_ev 0.2811753128075355

PM7_Chemical_Potential_ev -5.4505

PM7_Electronigativity_ev 5.4505

PM7_Back_Donation_Energy_ev -0.889125

PM7_Electrophilicity_ev 4.176571102207226

OPENEYE_Name 3-(1,3-benzodioxol-5-yl)-~{N}-oxo-propanamide

SMILES c1cc2c(cc1CCC(=O)N=O)OCO2

Canonical_SMILES O=NC(=O)CCc1ccc2c(c1)OCO2

InChI 1/C10H9NO4/c12-10(11-13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1,3,5H,2,4,6H2

InChI_3D 1S/C10H9NO4/c12-10(11-13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1,3,5H,2,4,6H2

AuxInfo 1/0/N:1,7,2,8,3,10,4,5,6,9,11,12,15,13,14/rA:24nCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;s9;d9;s5s10;s6s10;d11;s1;s2;s3;s7;s7;s8;s8;s10;s10;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-2.596,-2.5094,0;3.2858,-.5036,0;-2.5946,-3.5094,0;-3.4627,-2.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-3.4599,-4.0107,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;3.6573,-.169,0;3.6574,-.8382,0;

Duplicates CHEMBL5187630_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187630_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187630_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187630_t1.sdf

Formula	C₁₀H₉NO₄
MW	207.19
InChIKey	AGGXPHANJGQMMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.6409
PSA	64.96
MR	52.023
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.2535
PM7_Total_Energy_ev	-2713.68015
PM7_Electronic_Energy_ev	-14345.25281
PM7_Dipole_Debye	2.32774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.894
PM7_COSMO_Area_square_ang	227.7
PM7_COSMO_Volue_cubic_ang	232.45
PM7_Electron_Affinity_ev	1.894
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.113
PM7_Global_Hardness_ev	3.5565
PM7_Global_Softness_ev	0.2811753128075355
PM7_Chemical_Potential_ev	-5.4505
PM7_Electronigativity_ev	5.4505
PM7_Back_Donation_Energy_ev	-0.889125
PM7_Electrophilicity_ev	4.176571102207226
OPENEYE_Name	3-(1,3-benzodioxol-5-yl)-~{N}-oxo-propanamide
SMILES	c1cc2c(cc1CCC(=O)N=O)OCO2
Canonical_SMILES	O=NC(=O)CCc1ccc2c(c1)OCO2
InChI	1/C10H9NO4/c12-10(11-13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1,3,5H,2,4,6H2
InChI_3D	1S/C10H9NO4/c12-10(11-13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1,3,5H,2,4,6H2
AuxInfo	1/0/N:1,7,2,8,3,10,4,5,6,9,11,12,15,13,14/rA:24nCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;s9;d9;s5s10;s6s10;d11;s1;s2;s3;s7;s7;s8;s8;s10;s10;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-2.596,-2.5094,0;3.2858,-.5036,0;-2.5946,-3.5094,0;-3.4627,-2.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-3.4599,-4.0107,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;3.6573,-.169,0;3.6574,-.8382,0;
Duplicates	CHEMBL5187630_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187630_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187630_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187630_t1.sdf