CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198267_t1 (2541183)

Formula C₁₇H₁₄N₅O₅S

MW 400.39

InChIKey SZGFTORKZQKGEX-XNUVVUTMNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.58

logP 4.0161

PSA 168.35

MR 99.9274

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.07509

PM7_Total_Energy_ev -4860.54736

PM7_Electronic_Energy_ev -35436.01448

PM7_Dipole_Debye 16.01155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.67

PM7_LUMO_Energy_ev 1.144

PM7_COSMO_Area_square_ang 381.6

PM7_COSMO_Volue_cubic_ang 425.73

PM7_Electron_Affinity_ev -1.144

PM7_Ionization_Energy_ev 5.67

PM7_Energy_Gap_ev 6.814

PM7_Global_Hardness_ev 3.407

PM7_Global_Softness_ev 0.293513354857646

PM7_Chemical_Potential_ev -2.263

PM7_Electronigativity_ev 2.263

PM7_Back_Donation_Energy_ev -0.85175

PM7_Electrophilicity_ev 0.7515657469914881

OPENEYE_Name 2-[5-methyl-3-oxo-4-[(~{E})-(4-sulfamoylphenyl)azo]-1~{H}-pyrazol-2-yl]benzoate

SMILES c1ccc(c(c1)C(=O)[O-])n2c(=O)c(c([nH]2)C)N=Nc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES OC(=O)c1ccccc1n1[nH]c(c(c1=O)/N=N/c1ccc(cc1)S(=O)(=O)N)C

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/h2-9,21H,1H3,(H,24,25)(H2,18,26,27)/p-1/fC17H14N5O5S/h18H2/q-1

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/h2-9,21H,1H3,(H,24,25)(H2,18,26,27)/b20-19+

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:m/E:m/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCNNNNNOOOOO-SHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;d13;s13;s9;s14;s14;s13;s10s15s18;;s11w19;d15;d16;;;s16;s12s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s21;s21;/rC:.4951,5.303,0;1.3633,4.8068,0;-.3717,4.8042,0;1.3648,3.8016,0;-1.7663,-2.4218,0;-.364,-3.4435,0;-2.3582,-3.2343,0;-.9559,-4.2559,0;-.3702,3.799,0;.4981,3.2926,0;-.7722,-2.5306,0;-1.956,-4.1555,0;;1.0015,0,0;-.3065,.9518,0;-1.2369,3.3002,0;1.5883,-.8097,0;1.3133,.9518,0;-.5888,-.8082,0;.5008,1.5426,0;-3.1337,-5.772,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-2.1022,3.8014,0;-1.7366,-5.5526,0;-3.3531,-4.3749,0;-1.2383,2.3002,0;-2.5448,-4.9637,0;.4943,5.803,0;1.7956,5.0581,0;-.8047,5.0541,0;1.799,3.5536,0;-1.9684,-1.9645,0;.1333,-3.4957,0;-2.8552,-3.1799,0;-.7517,-4.7124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;-2.9309,-6.229,0;-3.6309,-5.719,0;

Duplicates CHEMBL5198267_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198267_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198267_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198267_t1.sdf

Formula	C₁₇H₁₄N₅O₅S
MW	400.39
InChIKey	SZGFTORKZQKGEX-XNUVVUTMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.58
logP	4.0161
PSA	168.35
MR	99.9274
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.07509
PM7_Total_Energy_ev	-4860.54736
PM7_Electronic_Energy_ev	-35436.01448
PM7_Dipole_Debye	16.01155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.67
PM7_LUMO_Energy_ev	1.144
PM7_COSMO_Area_square_ang	381.6
PM7_COSMO_Volue_cubic_ang	425.73
PM7_Electron_Affinity_ev	-1.144
PM7_Ionization_Energy_ev	5.67
PM7_Energy_Gap_ev	6.814
PM7_Global_Hardness_ev	3.407
PM7_Global_Softness_ev	0.293513354857646
PM7_Chemical_Potential_ev	-2.263
PM7_Electronigativity_ev	2.263
PM7_Back_Donation_Energy_ev	-0.85175
PM7_Electrophilicity_ev	0.7515657469914881
OPENEYE_Name	2-[5-methyl-3-oxo-4-[(~{E})-(4-sulfamoylphenyl)azo]-1~{H}-pyrazol-2-yl]benzoate
SMILES	c1ccc(c(c1)C(=O)[O-])n2c(=O)c(c([nH]2)C)N=Nc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	OC(=O)c1ccccc1n1[nH]c(c(c1=O)/N=N/c1ccc(cc1)S(=O)(=O)N)C
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/h2-9,21H,1H3,(H,24,25)(H2,18,26,27)/p-1/fC17H14N5O5S/h18H2/q-1
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/h2-9,21H,1H3,(H,24,25)(H2,18,26,27)/b20-19+
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:m/E:m/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCNNNNNOOOOO-SHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;d13;s13;s9;s14;s14;s13;s10s15s18;;s11w19;d15;d16;;;s16;s12s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s21;s21;/rC:.4951,5.303,0;1.3633,4.8068,0;-.3717,4.8042,0;1.3648,3.8016,0;-1.7663,-2.4218,0;-.364,-3.4435,0;-2.3582,-3.2343,0;-.9559,-4.2559,0;-.3702,3.799,0;.4981,3.2926,0;-.7722,-2.5306,0;-1.956,-4.1555,0;;1.0015,0,0;-.3065,.9518,0;-1.2369,3.3002,0;1.5883,-.8097,0;1.3133,.9518,0;-.5888,-.8082,0;.5008,1.5426,0;-3.1337,-5.772,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-2.1022,3.8014,0;-1.7366,-5.5526,0;-3.3531,-4.3749,0;-1.2383,2.3002,0;-2.5448,-4.9637,0;.4943,5.803,0;1.7956,5.0581,0;-.8047,5.0541,0;1.799,3.5536,0;-1.9684,-1.9645,0;.1333,-3.4957,0;-2.8552,-3.1799,0;-.7517,-4.7124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;-2.9309,-6.229,0;-3.6309,-5.719,0;
Duplicates	CHEMBL5198267_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198267_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198267_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198267_t1.sdf