CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103115_t1 (3212)

Formula C₁₅H₁₃FN₄O₃S

MW 348.35

InChIKey QVUJFGWIMPTAEH-CYGWQOGRNA-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 -55.04811

PM7_Total_Energy_ev -4289.25358

PM7_Electronic_Energy_ev -28101.57262

PM7_Dipole_Debye 5.07581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 339.38

PM7_COSMO_Volue_cubic_ang 368.74

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 2.998283607413208

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

SMILES c1cc(c(cc1c2cc(n[nH]2)Nc3ccc(cc3)S(=O)(=O)N)F)O

Canonical_SMILES Oc1ccc(cc1F)c1[nH]nc(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/h18-19H,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;d8s9;s8;s14;d15s16;;s10s15;;;s11;s12;s13s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s22;/rC:2.5831,-.7078,0;-2.4181,2.5444,0;-.7212,2.9058,0;3.1735,-1.515,0;-2.6275,3.5275,0;-.9306,3.8889,0;1.1797,-1.7281,0;;1.5883,-.8097,0;-1.466,2.2385,0;2.7649,-2.4334,0;1.7659,-2.5446,0;-1.8848,4.2048,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-2.3014,6.1609,0;-1.2577,1.2604,0;-3.0712,4.9745,0;-1.115,5.3912,0;3.3552,-3.2406,0;1.3594,-3.4583,0;-2.0931,5.1828,0;2.7864,-.251,0;-2.7891,2.2091,0;-.2458,2.7508,0;3.6707,-1.4619,0;-3.1035,3.6804,0;-.5581,4.2226,0;.6823,-1.779,0;-.2944,-.4041,0;1.789,1.1056,0;-2.777,6.3152,0;-1.93,6.4956,0;-1.6291,.9257,0;3.8523,-3.1867,0;

Duplicates CHEMBL103115_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103115_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103115_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103115_t1.sdf

Formula	C₁₅H₁₃FN₄O₃S
MW	348.35
InChIKey	QVUJFGWIMPTAEH-CYGWQOGRNA-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	-55.04811
PM7_Total_Energy_ev	-4289.25358
PM7_Electronic_Energy_ev	-28101.57262
PM7_Dipole_Debye	5.07581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	339.38
PM7_COSMO_Volue_cubic_ang	368.74
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	2.998283607413208
OPENEYE_Name	4-[[5-(3-fluoro-4-hydroxy-phenyl)-1~{H}-pyrazol-3-yl]amino]benzenesulfonamide
SMILES	c1cc(c(cc1c2cc(n[nH]2)Nc3ccc(cc3)S(=O)(=O)N)F)O
Canonical_SMILES	Oc1ccc(cc1F)c1[nH]nc(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/h18-19H,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;d8s9;s8;s14;d15s16;;s10s15;;;s11;s12;s13s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s22;/rC:2.5831,-.7078,0;-2.4181,2.5444,0;-.7212,2.9058,0;3.1735,-1.515,0;-2.6275,3.5275,0;-.9306,3.8889,0;1.1797,-1.7281,0;;1.5883,-.8097,0;-1.466,2.2385,0;2.7649,-2.4334,0;1.7659,-2.5446,0;-1.8848,4.2048,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-2.3014,6.1609,0;-1.2577,1.2604,0;-3.0712,4.9745,0;-1.115,5.3912,0;3.3552,-3.2406,0;1.3594,-3.4583,0;-2.0931,5.1828,0;2.7864,-.251,0;-2.7891,2.2091,0;-.2458,2.7508,0;3.6707,-1.4619,0;-3.1035,3.6804,0;-.5581,4.2226,0;.6823,-1.779,0;-.2944,-.4041,0;1.789,1.1056,0;-2.777,6.3152,0;-1.93,6.4956,0;-1.6291,.9257,0;3.8523,-3.1867,0;
Duplicates	CHEMBL103115_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103115_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103115_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103115_t1.sdf