CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195573_t0 (2538304)

Formula C₁₈H₁₇N₃O₃S

MW 355.41

InChIKey BZJJWCZNSAZNDK-NPVYFSBINA-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 -23.39025

PM7_Total_Energy_ev -4060.37062

PM7_Electronic_Energy_ev -28681.4308

PM7_Dipole_Debye 3.87174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 369.73

PM7_COSMO_Volue_cubic_ang 404.45

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -5.404

PM7_Electronigativity_ev 5.404

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 3.4890341696535243

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

SMILES c1ccc(cc1)CNC(=O)c2cc([nH]n2)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES O=C(c1cc([nH]n1)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/h19-20H

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;d10s11;s10;s15;;s12;d15;s14s19;s16s18;d16;;;s13s17d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s20;s21;/rC:-5.8152,1.8287,0;-5.0742,2.5003,0;-5.6097,.85,0;1.1778,-1.7216,0;2.5827,-.7035,0;-4.1181,2.1901,0;-4.6536,.5398,0;1.7677,-2.5356,0;3.1725,-1.5174,0;;1.5883,-.8097,0;-3.9029,1.2082,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;3.9416,-4.057,0;-2.9517,.8996,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-1.466,2.2385,0;2.5451,-3.8341,0;4.1646,-2.6605,0;3.3548,-3.2473,0;-6.2908,1.983,0;-5.1791,2.9892,0;-5.9816,.5158,0;.6804,-1.7726,0;2.7859,-.2467,0;-3.7477,2.5259,0;-4.5509,.0504,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.2944,-.4041,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0;-2.7974,1.3752,0;-3.106,.424,0;1.789,1.1056,0;-1.8964,.102,0;

Duplicates CHEMBL5195573_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195573_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195573_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195573_t0.sdf

Formula	C₁₈H₁₇N₃O₃S
MW	355.41
InChIKey	BZJJWCZNSAZNDK-NPVYFSBINA-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	-23.39025
PM7_Total_Energy_ev	-4060.37062
PM7_Electronic_Energy_ev	-28681.4308
PM7_Dipole_Debye	3.87174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	369.73
PM7_COSMO_Volue_cubic_ang	404.45
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-5.404
PM7_Electronigativity_ev	5.404
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	3.4890341696535243
OPENEYE_Name	~{N}-benzyl-5-(4-methylsulfonylphenyl)-1~{H}-pyrazole-3-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2cc([nH]n2)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	O=C(c1cc([nH]n1)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/h19-20H
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;d10s11;s10;s15;;s12;d15;s14s19;s16s18;d16;;;s13s17d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s20;s21;/rC:-5.8152,1.8287,0;-5.0742,2.5003,0;-5.6097,.85,0;1.1778,-1.7216,0;2.5827,-.7035,0;-4.1181,2.1901,0;-4.6536,.5398,0;1.7677,-2.5356,0;3.1725,-1.5174,0;;1.5883,-.8097,0;-3.9029,1.2082,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;3.9416,-4.057,0;-2.9517,.8996,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-1.466,2.2385,0;2.5451,-3.8341,0;4.1646,-2.6605,0;3.3548,-3.2473,0;-6.2908,1.983,0;-5.1791,2.9892,0;-5.9816,.5158,0;.6804,-1.7726,0;2.7859,-.2467,0;-3.7477,2.5259,0;-4.5509,.0504,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.2944,-.4041,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0;-2.7974,1.3752,0;-3.106,.424,0;1.789,1.1056,0;-1.8964,.102,0;
Duplicates	CHEMBL5195573_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195573_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195573_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195573_t0.sdf