CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190440 (2532664)

Formula C₁₉H₁₉N₃O₅S

MW 401.44

InChIKey XXBHVRBFSCZUGQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 3.767

PSA 118.9

MR 103.99

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.03696

PM7_Total_Energy_ev -4800.13052

PM7_Electronic_Energy_ev -37015.24253

PM7_Dipole_Debye 6.76488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 401.12

PM7_COSMO_Volue_cubic_ang 452.32

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 3.0689656720916214

OPENEYE_Name 5-(4-methoxyphenyl)-1-[4-(methylsulfamoylmethyl)phenyl]pyrazole-3-carboxylic acid

SMILES c1cc(ccc1c2cc(nn2c3ccc(cc3)CS(=O)(=O)NC)C(=O)O)OC

Canonical_SMILES COc1ccc(cc1)c1cc(nn1c1ccc(cc1)CS(=O)(=O)NC)C(=O)O

InChI 1/C19H19N3O5S/c1-20-28(25,26)12-13-3-7-15(8-4-13)22-18(11-17(21-22)19(23)24)14-5-9-16(27-2)10-6-14/h3-11,20H,12H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H19N3O5S/c1-20-28(25,26)12-13-3-7-15(8-4-13)22-18(11-17(21-22)19(23)24)14-5-9-16(27-2)10-6-14/h3-11,20H,12H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:17,18,3,4,1,2,5,6,7,8,9,19,11,10,12,13,15,14,16,22,20,21,23,26,24,25,27,28/E:(3,4)(5,6)(7,8)(9,10)(23,24)(25,26)/F:17,18,3,4,1,2,5,6,7,8,9,19,11,10,12,13,15,14,16,22,20,21,26,23,24,25,27,28/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;s15;;;s11;d15;s12s14s20;s17;d16;;;s16;s13s18;s19s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s22;s26;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;1.7677,-2.5356,0;3.1725,-1.5174,0;;1.5883,-.8097,0;4.8913,2.1088,0;2.9784,1.4902,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;8.4879,2.3617,0;2.947,-4.1604,0;5.8428,2.4165,0;.5008,1.5426,0;1.3133,.9518,0;7.7457,3.0319,0;-1.466,2.2385,0;6.4866,3.6757,0;7.1019,1.7727,0;-2.0006,.591,0;3.3548,-3.2473,0;6.7943,2.7242,0;.6804,-1.7726,0;2.7859,-.2467,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.2944,-.4041,0;8.823,2.7328,0;8.1529,1.9906,0;8.8591,2.0266,0;2.4905,-3.9565,0;3.4035,-4.3643,0;2.7431,-4.6169,0;5.6889,2.8922,0;5.9966,1.9408,0;7.8504,3.5208,0;-2.4761,.7453,0;

Duplicates CHEMBL5190440

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190440.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190440.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190440.sdf

Formula	C₁₉H₁₉N₃O₅S
MW	401.44
InChIKey	XXBHVRBFSCZUGQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	3.767
PSA	118.9
MR	103.99
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.03696
PM7_Total_Energy_ev	-4800.13052
PM7_Electronic_Energy_ev	-37015.24253
PM7_Dipole_Debye	6.76488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	401.12
PM7_COSMO_Volue_cubic_ang	452.32
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	3.0689656720916214
OPENEYE_Name	5-(4-methoxyphenyl)-1-[4-(methylsulfamoylmethyl)phenyl]pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1c2cc(nn2c3ccc(cc3)CS(=O)(=O)NC)C(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(nn1c1ccc(cc1)CS(=O)(=O)NC)C(=O)O
InChI	1/C19H19N3O5S/c1-20-28(25,26)12-13-3-7-15(8-4-13)22-18(11-17(21-22)19(23)24)14-5-9-16(27-2)10-6-14/h3-11,20H,12H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H19N3O5S/c1-20-28(25,26)12-13-3-7-15(8-4-13)22-18(11-17(21-22)19(23)24)14-5-9-16(27-2)10-6-14/h3-11,20H,12H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:17,18,3,4,1,2,5,6,7,8,9,19,11,10,12,13,15,14,16,22,20,21,23,26,24,25,27,28/E:(3,4)(5,6)(7,8)(9,10)(23,24)(25,26)/F:17,18,3,4,1,2,5,6,7,8,9,19,11,10,12,13,15,14,16,22,20,21,26,23,24,25,27,28/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;s15;;;s11;d15;s12s14s20;s17;d16;;;s16;s13s18;s19s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s22;s26;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;1.7677,-2.5356,0;3.1725,-1.5174,0;;1.5883,-.8097,0;4.8913,2.1088,0;2.9784,1.4902,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;8.4879,2.3617,0;2.947,-4.1604,0;5.8428,2.4165,0;.5008,1.5426,0;1.3133,.9518,0;7.7457,3.0319,0;-1.466,2.2385,0;6.4866,3.6757,0;7.1019,1.7727,0;-2.0006,.591,0;3.3548,-3.2473,0;6.7943,2.7242,0;.6804,-1.7726,0;2.7859,-.2467,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.2944,-.4041,0;8.823,2.7328,0;8.1529,1.9906,0;8.8591,2.0266,0;2.4905,-3.9565,0;3.4035,-4.3643,0;2.7431,-4.6169,0;5.6889,2.8922,0;5.9966,1.9408,0;7.8504,3.5208,0;-2.4761,.7453,0;
Duplicates	CHEMBL5190440
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190440.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190440.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190440.sdf