CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191206 (2533502)

Formula C₁₃H₁₀N₄O₃S

MW 302.31

InChIKey CIOAPUWCQKFOKO-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 3.2271

PSA 120.35

MR 73.9594

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.27104

PM7_Total_Energy_ev -3536.49089

PM7_Electronic_Energy_ev -22198.41573

PM7_Dipole_Debye 3.7386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.22

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 299.48

PM7_COSMO_Volue_cubic_ang 319.38

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 10.22

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -5.969

PM7_Electronigativity_ev 5.969

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 4.190656433780287

OPENEYE_Name 4-[3-(3-pyridyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide

SMILES c1cc(cnc1)c2nc(on2)c3ccc(cc3)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc(cc1)c1onc(n1)c1cccnc1

InChI 1/C13H10N4O3S/c14-21(18,19)11-5-3-9(4-6-11)13-16-12(17-20-13)10-2-1-7-15-8-10/h1-8H,(H2,14,18,19)/f/h14H2

InChI_3D 1S/C13H10N4O3S/c14-21(18,19)11-5-3-9(4-6-11)13-16-12(17-20-13)10-2-1-7-15-8-10/h1-8H,(H2,14,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,17,14,15,16,18,19,20,21/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:21.6/rA:31nCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;s10;s9;d7s8;s12d13;d12;;;;s13s16;s11s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;/rC:-.8675,.4975,0;;4.7132,.6779,0;4.8949,-1.0476,0;5.7129,.7831,0;5.8945,-.9424,0;-.8675,1.5027,0;.8675,1.5027,0;4.3093,-.2369,0;.8675,.4975,0;6.3086,-.0265,0;1.7328,-.0038,0;3.3148,-.3416,0;0,2.0104,0;2.6478,.4034,0;1.8348,-1.0001,0;8.2976,.1829,0;7.1984,1.0727,0;7.4078,-.9163,0;2.8173,-1.2096,0;7.3031,.0782,0;-1.3001,.2469,0;0,-.5,0;4.4187,1.0819,0;4.6909,-1.5041,0;5.9148,1.2405,0;6.1873,-1.3477,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.5009,.6397,0;8.5916,-.2215,0;

Duplicates CHEMBL5191206

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191206.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191206.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191206.sdf

Formula	C₁₃H₁₀N₄O₃S
MW	302.31
InChIKey	CIOAPUWCQKFOKO-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	3.2271
PSA	120.35
MR	73.9594
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.27104
PM7_Total_Energy_ev	-3536.49089
PM7_Electronic_Energy_ev	-22198.41573
PM7_Dipole_Debye	3.7386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.22
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	299.48
PM7_COSMO_Volue_cubic_ang	319.38
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	10.22
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-5.969
PM7_Electronigativity_ev	5.969
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	4.190656433780287
OPENEYE_Name	4-[3-(3-pyridyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
SMILES	c1cc(cnc1)c2nc(on2)c3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc(cc1)c1onc(n1)c1cccnc1
InChI	1/C13H10N4O3S/c14-21(18,19)11-5-3-9(4-6-11)13-16-12(17-20-13)10-2-1-7-15-8-10/h1-8H,(H2,14,18,19)/f/h14H2
InChI_3D	1S/C13H10N4O3S/c14-21(18,19)11-5-3-9(4-6-11)13-16-12(17-20-13)10-2-1-7-15-8-10/h1-8H,(H2,14,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,17,14,15,16,18,19,20,21/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:21.6/rA:31nCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;s10;s9;d7s8;s12d13;d12;;;;s13s16;s11s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;/rC:-.8675,.4975,0;;4.7132,.6779,0;4.8949,-1.0476,0;5.7129,.7831,0;5.8945,-.9424,0;-.8675,1.5027,0;.8675,1.5027,0;4.3093,-.2369,0;.8675,.4975,0;6.3086,-.0265,0;1.7328,-.0038,0;3.3148,-.3416,0;0,2.0104,0;2.6478,.4034,0;1.8348,-1.0001,0;8.2976,.1829,0;7.1984,1.0727,0;7.4078,-.9163,0;2.8173,-1.2096,0;7.3031,.0782,0;-1.3001,.2469,0;0,-.5,0;4.4187,1.0819,0;4.6909,-1.5041,0;5.9148,1.2405,0;6.1873,-1.3477,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.5009,.6397,0;8.5916,-.2215,0;
Duplicates	CHEMBL5191206
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191206.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191206.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191206.sdf