CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195573_t1 (2538305)

Formula C₁₈H₁₇N₃O₃S

MW 355.41

InChIKey BZJJWCZNSAZNDK-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.8819

PSA 100.3

MR 94.6009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.87036

PM7_Total_Energy_ev -4060.23665

PM7_Electronic_Energy_ev -28456.47921

PM7_Dipole_Debye 8.24018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.68

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 372.87

PM7_COSMO_Volue_cubic_ang 404.39

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.68

PM7_Energy_Gap_ev 8.812

PM7_Global_Hardness_ev 4.406

PM7_Global_Softness_ev 0.22696323195642307

PM7_Chemical_Potential_ev -5.274

PM7_Electronigativity_ev 5.274

PM7_Back_Donation_Energy_ev -1.1015

PM7_Electrophilicity_ev 3.156499773036768

OPENEYE_Name ~{N}-benzyl-3-(4-methylsulfonylphenyl)-1~{H}-pyrazole-5-carboxamide

SMILES c1ccc(cc1)CNC(=O)c2cc(n[nH]2)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES O=C(c1[nH]nc(c1)c1ccc(cc1)S(=O)(=O)C)NCc1ccccc1

InChI 1/C18H17N3O3S/c1-25(23,24)15-9-7-14(8-10-15)16-11-17(21-20-16)18(22)19-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,19,22)(H,20,21)/f/h19,21H

InChI_3D 1S/C18H17N3O3S/c1-25(23,24)15-9-7-14(8-10-15)16-11-17(21-20-16)18(22)19-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,19,22)(H,20,21)

AuxInfo 1/1/N:17,1,2,3,6,7,4,5,8,9,10,18,12,11,13,14,15,16,21,20,19,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(23,24)/F:m/E:m/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s8d9;s10s11;d10;s15;;s12;s15;d14s19;s16s18;d16;;;s13s17d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s21;/rC:4.9363,-3.9537,0;3.9419,-4.0599,0;5.3468,-3.0418,0;-1.9986,.5888,0;-1.4632,2.2391,0;3.3521,-3.246,0;4.7569,-2.2279,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;3.7566,-2.3258,0;-3.1699,1.8809,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;-5.0723,2.4981,0;3.1698,-1.5161,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;1.1805,-1.7228,0;-4.4298,1.2383,0;-3.8125,3.1407,0;-4.1211,2.1895,0;5.2297,-4.3586,0;3.7387,-4.5168,0;5.8442,-2.9909,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.8549,-3.2991,0;4.9622,-1.772,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;-5.2266,2.0225,0;-4.918,2.9737,0;-5.5479,2.6525,0;2.7649,-1.8095,0;3.5746,-1.2227,0;1.789,1.1056,0;2.7869,-.2499,0;

Duplicates CHEMBL5195573_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195573_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195573_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195573_t1.sdf

Formula	C₁₈H₁₇N₃O₃S
MW	355.41
InChIKey	BZJJWCZNSAZNDK-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.8819
PSA	100.3
MR	94.6009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.87036
PM7_Total_Energy_ev	-4060.23665
PM7_Electronic_Energy_ev	-28456.47921
PM7_Dipole_Debye	8.24018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.68
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	372.87
PM7_COSMO_Volue_cubic_ang	404.39
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.68
PM7_Energy_Gap_ev	8.812
PM7_Global_Hardness_ev	4.406
PM7_Global_Softness_ev	0.22696323195642307
PM7_Chemical_Potential_ev	-5.274
PM7_Electronigativity_ev	5.274
PM7_Back_Donation_Energy_ev	-1.1015
PM7_Electrophilicity_ev	3.156499773036768
OPENEYE_Name	~{N}-benzyl-3-(4-methylsulfonylphenyl)-1~{H}-pyrazole-5-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2cc(n[nH]2)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	O=C(c1[nH]nc(c1)c1ccc(cc1)S(=O)(=O)C)NCc1ccccc1
InChI	1/C18H17N3O3S/c1-25(23,24)15-9-7-14(8-10-15)16-11-17(21-20-16)18(22)19-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,19,22)(H,20,21)/f/h19,21H
InChI_3D	1S/C18H17N3O3S/c1-25(23,24)15-9-7-14(8-10-15)16-11-17(21-20-16)18(22)19-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,19,22)(H,20,21)
AuxInfo	1/1/N:17,1,2,3,6,7,4,5,8,9,10,18,12,11,13,14,15,16,21,20,19,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(23,24)/F:m/E:m/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s8d9;s10s11;d10;s15;;s12;s15;d14s19;s16s18;d16;;;s13s17d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s21;/rC:4.9363,-3.9537,0;3.9419,-4.0599,0;5.3468,-3.0418,0;-1.9986,.5888,0;-1.4632,2.2391,0;3.3521,-3.246,0;4.7569,-2.2279,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;3.7566,-2.3258,0;-3.1699,1.8809,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;-5.0723,2.4981,0;3.1698,-1.5161,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;1.1805,-1.7228,0;-4.4298,1.2383,0;-3.8125,3.1407,0;-4.1211,2.1895,0;5.2297,-4.3586,0;3.7387,-4.5168,0;5.8442,-2.9909,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.8549,-3.2991,0;4.9622,-1.772,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;-5.2266,2.0225,0;-4.918,2.9737,0;-5.5479,2.6525,0;2.7649,-1.8095,0;3.5746,-1.2227,0;1.789,1.1056,0;2.7869,-.2499,0;
Duplicates	CHEMBL5195573_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195573_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195573_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195573_t1.sdf