CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196291_t1 (2539057)

Formula C₁₃H₁₅N₃O₅S

MW 325.34

InChIKey RKMUMDQPBJHGMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.4731

PSA 118.64

MR 79.2079

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.16038

PM7_Total_Energy_ev -4008.97436

PM7_Electronic_Energy_ev -26527.62896

PM7_Dipole_Debye 7.15468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 327.53

PM7_COSMO_Volue_cubic_ang 353.48

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.936

PM7_Electronigativity_ev 4.936

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 3.1890178010471204

OPENEYE_Name methyl 2-[4-(methylsulfamoylmethyl)phenyl]-3-oxo-1~{H}-pyrazole-5-carboxylate

SMILES c1cc(ccc1CS(=O)(=O)NC)n2c(=O)cc([nH]2)C(=O)OC

Canonical_SMILES COC(=O)c1[nH]n(c(=O)c1)c1ccc(cc1)CS(=O)(=O)NC

InChI 1/C13H15N3O5S/c1-14-22(19,20)8-9-3-5-10(6-4-9)16-12(17)7-11(15-16)13(18)21-2/h3-7,14-15H,8H2,1-2H3

InChI_3D 1S/C13H15N3O5S/c1-14-22(19,20)8-9-3-5-10(6-4-9)16-12(17)7-11(15-16)13(18)21-2/h3-7,14-15H,8H2,1-2H3

AuxInfo 1/0/N:11,12,1,2,3,4,5,13,6,7,8,9,10,16,14,15,20,17,18,19,21,22/E:(3,4)(5,6)(19,20)/CRV:22.6/rA:37nCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;;;s6;s8;s7s9s14;s11;d10;;;d9;s10s12;s13s16d18d19;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;;.4962,4.553,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;1.3569,8.0543,0;3.1698,-1.5161,0;.4947,5.553,0;1.3133,.9518,0;.5008,1.5426,0;.4916,7.553,0;1.1805,-1.7228,0;-.5069,6.5515,0;1.4931,6.5545,0;-1.2577,1.2604,0;2.583,-.7064,0;.4931,6.553,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;1.6075,7.6217,0;1.1062,8.4869,0;1.7895,8.305,0;3.5746,-1.2227,0;2.7649,-1.8095,0;3.4632,-1.921,0;-.0053,5.5522,0;.9947,5.5538,0;1.789,1.1056,0;.0582,7.8023,0;

Duplicates CHEMBL5196291_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196291_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196291_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196291_t1.sdf

Formula	C₁₃H₁₅N₃O₅S
MW	325.34
InChIKey	RKMUMDQPBJHGMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.4731
PSA	118.64
MR	79.2079
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.16038
PM7_Total_Energy_ev	-4008.97436
PM7_Electronic_Energy_ev	-26527.62896
PM7_Dipole_Debye	7.15468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	327.53
PM7_COSMO_Volue_cubic_ang	353.48
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.936
PM7_Electronigativity_ev	4.936
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	3.1890178010471204
OPENEYE_Name	methyl 2-[4-(methylsulfamoylmethyl)phenyl]-3-oxo-1~{H}-pyrazole-5-carboxylate
SMILES	c1cc(ccc1CS(=O)(=O)NC)n2c(=O)cc([nH]2)C(=O)OC
Canonical_SMILES	COC(=O)c1[nH]n(c(=O)c1)c1ccc(cc1)CS(=O)(=O)NC
InChI	1/C13H15N3O5S/c1-14-22(19,20)8-9-3-5-10(6-4-9)16-12(17)7-11(15-16)13(18)21-2/h3-7,14-15H,8H2,1-2H3
InChI_3D	1S/C13H15N3O5S/c1-14-22(19,20)8-9-3-5-10(6-4-9)16-12(17)7-11(15-16)13(18)21-2/h3-7,14-15H,8H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,3,4,5,13,6,7,8,9,10,16,14,15,20,17,18,19,21,22/E:(3,4)(5,6)(19,20)/CRV:22.6/rA:37nCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;;;s6;s8;s7s9s14;s11;d10;;;d9;s10s12;s13s16d18d19;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;;.4962,4.553,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;1.3569,8.0543,0;3.1698,-1.5161,0;.4947,5.553,0;1.3133,.9518,0;.5008,1.5426,0;.4916,7.553,0;1.1805,-1.7228,0;-.5069,6.5515,0;1.4931,6.5545,0;-1.2577,1.2604,0;2.583,-.7064,0;.4931,6.553,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;1.6075,7.6217,0;1.1062,8.4869,0;1.7895,8.305,0;3.5746,-1.2227,0;2.7649,-1.8095,0;3.4632,-1.921,0;-.0053,5.5522,0;.9947,5.5538,0;1.789,1.1056,0;.0582,7.8023,0;
Duplicates	CHEMBL5196291_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196291_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196291_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196291_t1.sdf