CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189448 (2531519)

Formula C₁₅H₁₄N₄O₃S

MW 330.36

InChIKey LLVATYJZVHNFFB-MZSCVVMKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 3.3271

PSA 115.46

MR 86.2036

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.69645

PM7_Total_Energy_ev -3838.00754

PM7_Electronic_Energy_ev -27010.72955

PM7_Dipole_Debye 7.41519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 326.25

PM7_COSMO_Volue_cubic_ang 360.43

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 3.0828174230568597

OPENEYE_Name ~{N}-(1-methyl-3-sulfamoyl-indol-5-yl)pyridine-4-carboxamide

SMILES c1cc(cc2c1n(cc2S(=O)(=O)N)C)NC(=O)c3ccncc3

Canonical_SMILES O=C(c1ccncc1)Nc1ccc2c(c1)c(cn2C)S(=O)(=O)N

InChI 1/C15H14N4O3S/c1-19-9-14(23(16,21)22)12-8-11(2-3-13(12)19)18-15(20)10-4-6-17-7-5-10/h2-9H,1H3,(H,18,20)(H2,16,21,22)/f/h18H,16H2

InChI_3D 1S/C15H14N4O3S/c1-19-9-14(23(16,21)22)12-8-11(2-3-13(12)19)18-15(20)10-4-6-17-7-5-10/h2-9H,1H3,(H,18,20)(H2,16,21,22)

AuxInfo 1/1/N:15,2,1,3,4,6,7,5,8,10,12,9,11,13,14,18,16,19,17,20,21,22,23/E:(4,5)(6,7)(21,22)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;;s5;s3d4;s1d9;s2d5;d8s9;s10;;s6d7;s8s11s15;;s12s14;d14;;;s13s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s18;s18;s19;/rC:.868,1.5138,0;0,1.0058,0;-1.7248,-3.0025,0;-2.5945,-1.5012,0;.868,-.4978,0;-2.5946,-3.5064,0;-3.4643,-2.0051,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;;2.6938,-.3125,0;-.8639,-1.5013,0;3.0028,2.268,0;-3.4688,-3.0102,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.8653,-.5013,0;.0029,-2,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;.868,2.0138,0;-.4337,1.2545,0;-1.2911,-3.2513,0;-2.5945,-1.0012,0;.8677,-.9978,0;-2.5924,-4.0064,0;-3.8969,-1.7544,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.8008,-2.3186,0;2.9772,-2.5862,0;-1.2987,-.2519,0;

Duplicates CHEMBL5189448

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189448.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189448.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189448.sdf

Formula	C₁₅H₁₄N₄O₃S
MW	330.36
InChIKey	LLVATYJZVHNFFB-MZSCVVMKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	3.3271
PSA	115.46
MR	86.2036
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.69645
PM7_Total_Energy_ev	-3838.00754
PM7_Electronic_Energy_ev	-27010.72955
PM7_Dipole_Debye	7.41519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	326.25
PM7_COSMO_Volue_cubic_ang	360.43
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	3.0828174230568597
OPENEYE_Name	~{N}-(1-methyl-3-sulfamoyl-indol-5-yl)pyridine-4-carboxamide
SMILES	c1cc(cc2c1n(cc2S(=O)(=O)N)C)NC(=O)c3ccncc3
Canonical_SMILES	O=C(c1ccncc1)Nc1ccc2c(c1)c(cn2C)S(=O)(=O)N
InChI	1/C15H14N4O3S/c1-19-9-14(23(16,21)22)12-8-11(2-3-13(12)19)18-15(20)10-4-6-17-7-5-10/h2-9H,1H3,(H,18,20)(H2,16,21,22)/f/h18H,16H2
InChI_3D	1S/C15H14N4O3S/c1-19-9-14(23(16,21)22)12-8-11(2-3-13(12)19)18-15(20)10-4-6-17-7-5-10/h2-9H,1H3,(H,18,20)(H2,16,21,22)
AuxInfo	1/1/N:15,2,1,3,4,6,7,5,8,10,12,9,11,13,14,18,16,19,17,20,21,22,23/E:(4,5)(6,7)(21,22)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;;s5;s3d4;s1d9;s2d5;d8s9;s10;;s6d7;s8s11s15;;s12s14;d14;;;s13s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s18;s18;s19;/rC:.868,1.5138,0;0,1.0058,0;-1.7248,-3.0025,0;-2.5945,-1.5012,0;.868,-.4978,0;-2.5946,-3.5064,0;-3.4643,-2.0051,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;;2.6938,-.3125,0;-.8639,-1.5013,0;3.0028,2.268,0;-3.4688,-3.0102,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.8653,-.5013,0;.0029,-2,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;.868,2.0138,0;-.4337,1.2545,0;-1.2911,-3.2513,0;-2.5945,-1.0012,0;.8677,-.9978,0;-2.5924,-4.0064,0;-3.8969,-1.7544,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.8008,-2.3186,0;2.9772,-2.5862,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5189448
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189448.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189448.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189448.sdf