CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198612 (2541536)

Formula C₁₃H₈N₂O₄

MW 256.22

InChIKey VUMFCPKHXXJLKD-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 2.1063

PSA 85.34

MR 66.7592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.41176

PM7_Total_Energy_ev -3256.03204

PM7_Electronic_Energy_ev -19537.31698

PM7_Dipole_Debye 7.07443

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 262.56

PM7_COSMO_Volue_cubic_ang 273.86

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -5.4645

PM7_Electronigativity_ev 5.4645

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 3.683330485999753

OPENEYE_Name ~{N}-oxazol-2-yl-4-oxo-chromene-2-carboxamide

SMILES c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3ncco3

Canonical_SMILES O=C(c1cc(=O)c2c(o1)cccc2)Nc1ncco1

InChI 1/C13H8N2O4/c16-9-7-11(12(17)15-13-14-5-6-18-13)19-10-4-2-1-3-8(9)10/h1-7H,(H,14,15,17)/f/h15H

InChI_3D 1S/C13H8N2O4/c16-9-7-11(12(17)15-13-14-5-6-18-13)19-10-4-2-1-3-8(9)10/h1-7H,(H,14,15,17)

AuxInfo 1/1/N:1,2,3,4,5,6,10,7,11,8,12,13,9,14,15,16,17,18,19/F:m/rA:27nCCCCCCCCCCCCCNNOOOOHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s7s10;d10;s12;s5d9;s9s13;d11;d13;s6s9;s8s12;s1;s2;s3;s4;s5;s6;s10;s15;/rC:7.035,2.8074,0;6.8269,1.8235,0;6.2888,3.474,0;5.8726,1.506,0;;-.3065,.9519,0;5.3368,3.1678,0;5.1271,2.183,0;1.3131,.9519,0;3.6349,3.5302,0;4.5929,3.8383,0;3.4252,2.5453,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;4.8025,4.816,0;1.7315,2.9076,0;.5007,1.5426,0;4.1736,1.8683,0;7.5102,2.9631,0;7.1998,1.4904,0;6.3925,3.9632,0;5.7693,1.0168,0;-.2944,-.4041,0;-.7821,1.1062,0;3.2639,3.8654,0;2.6357,.9246,0;

Duplicates CHEMBL5198612

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198612.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198612.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198612.sdf

Formula	C₁₃H₈N₂O₄
MW	256.22
InChIKey	VUMFCPKHXXJLKD-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	2.1063
PSA	85.34
MR	66.7592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.41176
PM7_Total_Energy_ev	-3256.03204
PM7_Electronic_Energy_ev	-19537.31698
PM7_Dipole_Debye	7.07443
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	262.56
PM7_COSMO_Volue_cubic_ang	273.86
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-5.4645
PM7_Electronigativity_ev	5.4645
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	3.683330485999753
OPENEYE_Name	~{N}-oxazol-2-yl-4-oxo-chromene-2-carboxamide
SMILES	c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3ncco3
Canonical_SMILES	O=C(c1cc(=O)c2c(o1)cccc2)Nc1ncco1
InChI	1/C13H8N2O4/c16-9-7-11(12(17)15-13-14-5-6-18-13)19-10-4-2-1-3-8(9)10/h1-7H,(H,14,15,17)/f/h15H
InChI_3D	1S/C13H8N2O4/c16-9-7-11(12(17)15-13-14-5-6-18-13)19-10-4-2-1-3-8(9)10/h1-7H,(H,14,15,17)
AuxInfo	1/1/N:1,2,3,4,5,6,10,7,11,8,12,13,9,14,15,16,17,18,19/F:m/rA:27nCCCCCCCCCCCCCNNOOOOHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s7s10;d10;s12;s5d9;s9s13;d11;d13;s6s9;s8s12;s1;s2;s3;s4;s5;s6;s10;s15;/rC:7.035,2.8074,0;6.8269,1.8235,0;6.2888,3.474,0;5.8726,1.506,0;;-.3065,.9519,0;5.3368,3.1678,0;5.1271,2.183,0;1.3131,.9519,0;3.6349,3.5302,0;4.5929,3.8383,0;3.4252,2.5453,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;4.8025,4.816,0;1.7315,2.9076,0;.5007,1.5426,0;4.1736,1.8683,0;7.5102,2.9631,0;7.1998,1.4904,0;6.3925,3.9632,0;5.7693,1.0168,0;-.2944,-.4041,0;-.7821,1.1062,0;3.2639,3.8654,0;2.6357,.9246,0;
Duplicates	CHEMBL5198612
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198612.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198612.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198612.sdf