CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198267_t0 (2541182)

Formula C₁₇H₁₅N₅O₅S

MW 401.4

InChIKey PNCLPUISTRXRNN-NQPIDYAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 2.5775

PSA 162.9

MR 108.76

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.92249

PM7_Total_Energy_ev -4872.07943

PM7_Electronic_Energy_ev -35841.00649

PM7_Dipole_Debye 5.01988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -1.728

PM7_COSMO_Area_square_ang 384.07

PM7_COSMO_Volue_cubic_ang 431.2

PM7_Electron_Affinity_ev 1.728

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev -5.4445

PM7_Electronigativity_ev 5.4445

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 3.9879698977532625

OPENEYE_Name 2-[(4~{E})-3-methyl-5-oxo-4-[(4-sulfamoylphenyl)hydrazono]pyrazol-1-yl]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)N2C(=O)C(=NNc3ccc(cc3)S(=O)(=O)N)C(=N2)C

Canonical_SMILES CC1=NN(C(=O)/C/1=N/Nc1ccc(cc1)S(=O)(=O)N)c1ccccc1C(=O)O

InChI 1/C17H15N5O5S/c1-10-15(20-19-11-6-8-12(9-7-11)28(18,26)27)16(23)22(21-10)14-5-3-2-4-13(14)17(24)25/h2-9,19H,1H3,(H,24,25)(H2,18,26,27)/f/h24H,18H2

InChI_3D 1S/C17H15N5O5S/c1-10-15(20-19-11-6-8-12(9-7-11)28(18,26)27)16(23)22(21-10)14-5-3-2-4-13(14)17(24)25/h2-9,19H,1H3,(H,24,25)(H2,18,26,27)/b20-15+

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,14,11,12,9,10,13,15,16,21,22,19,18,20,23,24,27,25,26,28/E:(6,7)(8,9)(24,25)(26,27)/F:17,1,2,3,4,5,6,7,8,14,11,12,9,10,13,15,16,21,22,19,18,20,23,27,24,25,26,28/E:(6,7)(8,9)(26,27)/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;s13;s13;s9;s14;d14;w13;s10s15s18;;s11s19;d15;d16;;;s16;s12s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s21;s21;s22;s27;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;2.4809,2.2411,0;2.2648,1.2595,0;-.7722,-2.5306,0;-1.956,-4.1555,0;;-.3065,.9518,0;1.0015,0,0;1.7407,2.9135,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.3133,.9518,0;-3.1337,-5.772,0;-.1833,-1.7223,0;1.5883,-.8097,0;1.9529,3.8907,0;-1.7366,-5.5526,0;-3.3531,-4.3749,0;.7883,2.6086,0;-2.5448,-4.9637,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.9309,-6.229,0;-3.6309,-5.719,0;.3139,-1.7752,0;.4182,2.9448,0;

Duplicates CHEMBL5198267_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198267_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198267_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198267_t0.sdf

Formula	C₁₇H₁₅N₅O₅S
MW	401.4
InChIKey	PNCLPUISTRXRNN-NQPIDYAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	2.5775
PSA	162.9
MR	108.76
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.92249
PM7_Total_Energy_ev	-4872.07943
PM7_Electronic_Energy_ev	-35841.00649
PM7_Dipole_Debye	5.01988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-1.728
PM7_COSMO_Area_square_ang	384.07
PM7_COSMO_Volue_cubic_ang	431.2
PM7_Electron_Affinity_ev	1.728
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	-5.4445
PM7_Electronigativity_ev	5.4445
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	3.9879698977532625
OPENEYE_Name	2-[(4~{E})-3-methyl-5-oxo-4-[(4-sulfamoylphenyl)hydrazono]pyrazol-1-yl]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)N2C(=O)C(=NNc3ccc(cc3)S(=O)(=O)N)C(=N2)C
Canonical_SMILES	CC1=NN(C(=O)/C/1=N/Nc1ccc(cc1)S(=O)(=O)N)c1ccccc1C(=O)O
InChI	1/C17H15N5O5S/c1-10-15(20-19-11-6-8-12(9-7-11)28(18,26)27)16(23)22(21-10)14-5-3-2-4-13(14)17(24)25/h2-9,19H,1H3,(H,24,25)(H2,18,26,27)/f/h24H,18H2
InChI_3D	1S/C17H15N5O5S/c1-10-15(20-19-11-6-8-12(9-7-11)28(18,26)27)16(23)22(21-10)14-5-3-2-4-13(14)17(24)25/h2-9,19H,1H3,(H,24,25)(H2,18,26,27)/b20-15+
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,14,11,12,9,10,13,15,16,21,22,19,18,20,23,24,27,25,26,28/E:(6,7)(8,9)(24,25)(26,27)/F:17,1,2,3,4,5,6,7,8,14,11,12,9,10,13,15,16,21,22,19,18,20,23,27,24,25,26,28/E:(6,7)(8,9)(26,27)/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;s13;s13;s9;s14;d14;w13;s10s15s18;;s11s19;d15;d16;;;s16;s12s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s21;s21;s22;s27;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;2.4809,2.2411,0;2.2648,1.2595,0;-.7722,-2.5306,0;-1.956,-4.1555,0;;-.3065,.9518,0;1.0015,0,0;1.7407,2.9135,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.3133,.9518,0;-3.1337,-5.772,0;-.1833,-1.7223,0;1.5883,-.8097,0;1.9529,3.8907,0;-1.7366,-5.5526,0;-3.3531,-4.3749,0;.7883,2.6086,0;-2.5448,-4.9637,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.9309,-6.229,0;-3.6309,-5.719,0;.3139,-1.7752,0;.4182,2.9448,0;
Duplicates	CHEMBL5198267_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198267_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198267_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198267_t0.sdf