CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188867 (2530878)

Formula C₁₆H₁₅ClN₄O₃S

MW 378.83

InChIKey YSBXYXPXFOBLLH-VFSNKAIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

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 1.88

logP 4.4634

PSA 115.46

MR 96.0206

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.46315

PM7_Total_Energy_ev -4241.47372

PM7_Electronic_Energy_ev -30937.56801

PM7_Dipole_Debye 9.03178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 363

PM7_COSMO_Volue_cubic_ang 405.48

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 3.4110049704459966

OPENEYE_Name 2-chloro-~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)pyridine-4-carboxamide

SMILES c1cc(cc2c1n(cc2S(=O)(=O)N)CC)NC(=O)c3ccnc(c3)Cl

Canonical_SMILES CCn1cc(c2c1ccc(c2)NC(=O)c1ccnc(c1)Cl)S(=O)(=O)N

InChI 1/C16H15ClN4O3S/c1-2-21-9-14(25(18,23)24)12-8-11(3-4-13(12)21)20-16(22)10-5-6-19-15(17)7-10/h3-9H,2H2,1H3,(H,20,22)(H2,18,23,24)/f/h20H,18H2

InChI_3D 1S/C16H15ClN4O3S/c1-2-21-9-14(25(18,23)24)12-8-11(3-4-13(12)21)20-16(22)10-5-6-19-15(17)7-10/h3-9H,2H2,1H3,(H,20,22)(H2,18,23,24)

AuxInfo 1/1/N:15,16,2,1,3,6,5,4,7,9,11,8,10,12,13,14,25,19,17,20,18,21,22,23,24/E:(23,24)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNNOOOSClHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4;s3d5;s1d8;s2d4;d7s8;s5;s9;;s15;s6d13;s7s10s16;;s11s14;d14;;;s12s19d22d23;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s19;s19;s20;/rC:.868,1.5138,0;0,1.0058,0;-1.7248,-3.0025,0;.868,-.4978,0;-2.5945,-1.5012,0;-2.5946,-3.5064,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;;2.6938,-.3125,0;-3.4643,-2.0051,0;-.8639,-1.5013,0;3.3118,3.219,0;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;-4.3296,-1.5038,0;.868,2.0138,0;-.4337,1.2545,0;-1.2911,-3.2513,0;.8677,-.9978,0;-2.5945,-1.0012,0;-2.5924,-4.0064,0;3.7858,.5023,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.4783,2.1135,0;2.5273,2.4225,0;3.8008,-2.3186,0;2.9772,-2.5862,0;-1.2987,-.2519,0;

Duplicates CHEMBL5188867

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188867.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188867.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188867.sdf

Formula	C₁₆H₁₅ClN₄O₃S
MW	378.83
InChIKey	YSBXYXPXFOBLLH-VFSNKAIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
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	1.88
logP	4.4634
PSA	115.46
MR	96.0206
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.46315
PM7_Total_Energy_ev	-4241.47372
PM7_Electronic_Energy_ev	-30937.56801
PM7_Dipole_Debye	9.03178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	363
PM7_COSMO_Volue_cubic_ang	405.48
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	3.4110049704459966
OPENEYE_Name	2-chloro-~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)pyridine-4-carboxamide
SMILES	c1cc(cc2c1n(cc2S(=O)(=O)N)CC)NC(=O)c3ccnc(c3)Cl
Canonical_SMILES	CCn1cc(c2c1ccc(c2)NC(=O)c1ccnc(c1)Cl)S(=O)(=O)N
InChI	1/C16H15ClN4O3S/c1-2-21-9-14(25(18,23)24)12-8-11(3-4-13(12)21)20-16(22)10-5-6-19-15(17)7-10/h3-9H,2H2,1H3,(H,20,22)(H2,18,23,24)/f/h20H,18H2
InChI_3D	1S/C16H15ClN4O3S/c1-2-21-9-14(25(18,23)24)12-8-11(3-4-13(12)21)20-16(22)10-5-6-19-15(17)7-10/h3-9H,2H2,1H3,(H,20,22)(H2,18,23,24)
AuxInfo	1/1/N:15,16,2,1,3,6,5,4,7,9,11,8,10,12,13,14,25,19,17,20,18,21,22,23,24/E:(23,24)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNNOOOSClHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4;s3d5;s1d8;s2d4;d7s8;s5;s9;;s15;s6d13;s7s10s16;;s11s14;d14;;;s12s19d22d23;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s19;s19;s20;/rC:.868,1.5138,0;0,1.0058,0;-1.7248,-3.0025,0;.868,-.4978,0;-2.5945,-1.5012,0;-2.5946,-3.5064,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;;2.6938,-.3125,0;-3.4643,-2.0051,0;-.8639,-1.5013,0;3.3118,3.219,0;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;-4.3296,-1.5038,0;.868,2.0138,0;-.4337,1.2545,0;-1.2911,-3.2513,0;.8677,-.9978,0;-2.5945,-1.0012,0;-2.5924,-4.0064,0;3.7858,.5023,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.4783,2.1135,0;2.5273,2.4225,0;3.8008,-2.3186,0;2.9772,-2.5862,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5188867
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188867.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188867.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188867.sdf