CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103115_t0 (3211)

Formula C₁₅H₁₃FN₄O₃S

MW 348.35

InChIKey QVUJFGWIMPTAEH-NQOFCJGJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 4.1665

PSA 129.48

MR 86.5428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.77684

PM7_Total_Energy_ev -4289.28489

PM7_Electronic_Energy_ev -28076.24425

PM7_Dipole_Debye 4.74465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 339.99

PM7_COSMO_Volue_cubic_ang 368.2

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 2.891282745122406

OPENEYE_Name 4-[[3-(3-fluoro-4-hydroxy-phenyl)-1~{H}-pyrazol-5-yl]amino]benzenesulfonamide

SMILES c1cc(c(cc1c2cc([nH]n2)Nc3ccc(cc3)S(=O)(=O)N)F)O

Canonical_SMILES Oc1ccc(cc1F)c1n[nH]c(c1)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C15H13FN4O3S/c16-12-7-9(1-6-14(12)21)13-8-15(20-19-13)18-10-2-4-11(5-3-10)24(17,22)23/h1-8,21H,(H2,17,22,23)(H2,18,19,20)/f/h18,20H,17H2

InChI_3D 1S/C15H13FN4O3S/c16-12-7-9(1-6-14(12)21)13-8-15(20-19-13)18-10-2-4-11(5-3-10)24(17,22)23/h1-8,21H,(H2,17,22,23)(H2,18,19,20)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,10,13,12,14,11,15,23,18,19,16,17,22,20,21,24/E:(2,3)(4,5)(22,23)/F:m/E:m/CRV:24.6/rA:37nCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;s8s9;d8;d14;s15s16;;s10s15;;;s11;s12;s13s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s19;s22;/rC:-2.0015,.592,0;1.7696,-2.5308,0;.1855,-1.8232,0;-2.9541,.8965,0;1.3597,-3.4486,0;-.2245,-2.741,0;-1.4685,2.2433,0;;-1.2577,1.2604,0;1.1805,-1.7228,0;-3.1649,1.8794,0;-2.4232,2.5577,0;.3606,-3.5584,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.4551,-5.3845,0;1.5883,-.8097,0;.8658,-4.8793,0;-.9603,-4.0636,0;-4.1175,2.1838,0;-2.6329,3.5355,0;-.0473,-4.4714,0;-1.8967,.1032,0;2.2669,-2.4784,0;-.1073,-1.4179,0;-3.3246,.5607,0;1.6543,-3.8526,0;-.7219,-2.7912,0;-1.0966,2.5774,0;-.2944,-.4041,0;1.789,1.1056,0;-.1617,-5.7894,0;-.9525,-5.4362,0;2.0856,-.7581,0;-4.4874,1.8475,0;

Duplicates CHEMBL103115_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103115_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103115_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103115_t0.sdf

Formula	C₁₅H₁₃FN₄O₃S
MW	348.35
InChIKey	QVUJFGWIMPTAEH-NQOFCJGJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	4.1665
PSA	129.48
MR	86.5428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.77684
PM7_Total_Energy_ev	-4289.28489
PM7_Electronic_Energy_ev	-28076.24425
PM7_Dipole_Debye	4.74465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	339.99
PM7_COSMO_Volue_cubic_ang	368.2
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	2.891282745122406
OPENEYE_Name	4-[[3-(3-fluoro-4-hydroxy-phenyl)-1~{H}-pyrazol-5-yl]amino]benzenesulfonamide
SMILES	c1cc(c(cc1c2cc([nH]n2)Nc3ccc(cc3)S(=O)(=O)N)F)O
Canonical_SMILES	Oc1ccc(cc1F)c1n[nH]c(c1)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C15H13FN4O3S/c16-12-7-9(1-6-14(12)21)13-8-15(20-19-13)18-10-2-4-11(5-3-10)24(17,22)23/h1-8,21H,(H2,17,22,23)(H2,18,19,20)/f/h18,20H,17H2
InChI_3D	1S/C15H13FN4O3S/c16-12-7-9(1-6-14(12)21)13-8-15(20-19-13)18-10-2-4-11(5-3-10)24(17,22)23/h1-8,21H,(H2,17,22,23)(H2,18,19,20)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,10,13,12,14,11,15,23,18,19,16,17,22,20,21,24/E:(2,3)(4,5)(22,23)/F:m/E:m/CRV:24.6/rA:37nCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;s8s9;d8;d14;s15s16;;s10s15;;;s11;s12;s13s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s19;s22;/rC:-2.0015,.592,0;1.7696,-2.5308,0;.1855,-1.8232,0;-2.9541,.8965,0;1.3597,-3.4486,0;-.2245,-2.741,0;-1.4685,2.2433,0;;-1.2577,1.2604,0;1.1805,-1.7228,0;-3.1649,1.8794,0;-2.4232,2.5577,0;.3606,-3.5584,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.4551,-5.3845,0;1.5883,-.8097,0;.8658,-4.8793,0;-.9603,-4.0636,0;-4.1175,2.1838,0;-2.6329,3.5355,0;-.0473,-4.4714,0;-1.8967,.1032,0;2.2669,-2.4784,0;-.1073,-1.4179,0;-3.3246,.5607,0;1.6543,-3.8526,0;-.7219,-2.7912,0;-1.0966,2.5774,0;-.2944,-.4041,0;1.789,1.1056,0;-.1617,-5.7894,0;-.9525,-5.4362,0;2.0856,-.7581,0;-4.4874,1.8475,0;
Duplicates	CHEMBL103115_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103115_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103115_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103115_t0.sdf