CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191767 (2534102)

Formula C₁₄H₁₀N₂O₄S

MW 302.3

InChIKey FCZQCWOHQLWTPV-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

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 2.2

logP 2.859

PSA 109.67

MR 76.2827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.96528

PM7_Total_Energy_ev -3582.11262

PM7_Electronic_Energy_ev -22355.64273

PM7_Dipole_Debye 5.86769

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 303.76

PM7_COSMO_Volue_cubic_ang 324.02

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.211

PM7_Global_Hardness_ev 3.6055

PM7_Global_Softness_ev 0.2773540424351685

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -0.901375

PM7_Electrophilicity_ev 3.6388859034807934

OPENEYE_Name ~{N}-(5-methoxybenzothiophene-2-carbonyl)isoxazole-5-carboxamide

SMILES c1cc2c(cc1OC)cc(s2)C(=O)NC(=O)c3ccno3

Canonical_SMILES COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1ccno1

InChI 1/C14H10N2O4S/c1-19-9-2-3-11-8(6-9)7-12(21-11)14(18)16-13(17)10-4-5-15-20-10/h2-7H,1H3,(H,16,17,18)/f/h16H

InChI_3D 1S/C14H10N2O4S/c1-19-9-2-3-11-8(6-9)7-12(21-11)14(18)16-13(17)10-4-5-15-20-10/h2-7H,1H3,(H,16,17,18)

AuxInfo 1/1/N:14,1,2,3,6,4,5,7,8,10,9,11,12,13,15,16,17,18,20,19,21/F:m/rA:31nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHH/rB:d1;;;;s3;s4s5;s1d4;s2d7;d3;d5;s10;s11;;d6;s12s13;d12;d13;s10s15;s8s14;s9s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;/rC:-3.8026,6.6339,0;-4.1186,5.6791,0;;-2.1511,6.0983,0;-1.9519,4.274,0;1.0015,0,0;-2.456,5.1459,0;-2.8189,6.8435,0;-3.4409,4.936,0;-.3065,.9518,0;-2.6255,3.5252,0;-1.2577,1.2604,0;-2.4172,2.5471,0;-3.1773,8.5381,0;1.3133,.9518,0;-1.466,2.2385,0;-2.0006,.591,0;-3.1601,1.8777,0;.5008,1.5426,0;-2.5089,7.7943,0;-3.5456,3.9344,0;-4.1363,7.0063,0;-4.6076,5.575,0;-.2944,-.4041,0;-1.6622,6.2027,0;-1.4546,4.222,0;1.2949,-.4049,0;-2.8055,8.8723,0;-3.5492,8.2039,0;-3.5116,8.91,0;-1.0946,2.5732,0;

Duplicates CHEMBL5191767

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191767.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191767.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191767.sdf

Formula	C₁₄H₁₀N₂O₄S
MW	302.3
InChIKey	FCZQCWOHQLWTPV-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
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	2.2
logP	2.859
PSA	109.67
MR	76.2827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.96528
PM7_Total_Energy_ev	-3582.11262
PM7_Electronic_Energy_ev	-22355.64273
PM7_Dipole_Debye	5.86769
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	303.76
PM7_COSMO_Volue_cubic_ang	324.02
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.211
PM7_Global_Hardness_ev	3.6055
PM7_Global_Softness_ev	0.2773540424351685
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-0.901375
PM7_Electrophilicity_ev	3.6388859034807934
OPENEYE_Name	~{N}-(5-methoxybenzothiophene-2-carbonyl)isoxazole-5-carboxamide
SMILES	c1cc2c(cc1OC)cc(s2)C(=O)NC(=O)c3ccno3
Canonical_SMILES	COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1ccno1
InChI	1/C14H10N2O4S/c1-19-9-2-3-11-8(6-9)7-12(21-11)14(18)16-13(17)10-4-5-15-20-10/h2-7H,1H3,(H,16,17,18)/f/h16H
InChI_3D	1S/C14H10N2O4S/c1-19-9-2-3-11-8(6-9)7-12(21-11)14(18)16-13(17)10-4-5-15-20-10/h2-7H,1H3,(H,16,17,18)
AuxInfo	1/1/N:14,1,2,3,6,4,5,7,8,10,9,11,12,13,15,16,17,18,20,19,21/F:m/rA:31nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHH/rB:d1;;;;s3;s4s5;s1d4;s2d7;d3;d5;s10;s11;;d6;s12s13;d12;d13;s10s15;s8s14;s9s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;/rC:-3.8026,6.6339,0;-4.1186,5.6791,0;;-2.1511,6.0983,0;-1.9519,4.274,0;1.0015,0,0;-2.456,5.1459,0;-2.8189,6.8435,0;-3.4409,4.936,0;-.3065,.9518,0;-2.6255,3.5252,0;-1.2577,1.2604,0;-2.4172,2.5471,0;-3.1773,8.5381,0;1.3133,.9518,0;-1.466,2.2385,0;-2.0006,.591,0;-3.1601,1.8777,0;.5008,1.5426,0;-2.5089,7.7943,0;-3.5456,3.9344,0;-4.1363,7.0063,0;-4.6076,5.575,0;-.2944,-.4041,0;-1.6622,6.2027,0;-1.4546,4.222,0;1.2949,-.4049,0;-2.8055,8.8723,0;-3.5492,8.2039,0;-3.5116,8.91,0;-1.0946,2.5732,0;
Duplicates	CHEMBL5191767
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191767.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191767.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191767.sdf