CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103382 (3489)

Formula C₁₅H₁₃FN₄O₂S

MW 332.35

InChIKey NWIYVWKNSRTHFA-CYGWQOGRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 4.4609

PSA 109.25

MR 84.5198

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.60642

PM7_Total_Energy_ev -3994.09911

PM7_Electronic_Energy_ev -25526.18261

PM7_Dipole_Debye 5.5613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 331.55

PM7_COSMO_Volue_cubic_ang 356.74

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 2.964408507853403

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

SMILES c1cc(ccc1c2cc(n[nH]2)Nc3ccc(cc3)S(=O)(=O)N)F

Canonical_SMILES Fc1ccc(cc1)c1[nH]nc(c1)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C15H13FN4O2S/c16-11-3-1-10(2-4-11)14-9-15(20-19-14)18-12-5-7-13(8-6-12)23(17,21)22/h1-9H,(H2,17,21,22)(H2,18,19,20)/f/h18-19H,17H2

InChI_3D 1S/C15H13FN4O2S/c16-11-3-1-10(2-4-11)14-9-15(20-19-14)18-12-5-7-13(8-6-12)23(17,21)22/h1-9H,(H2,17,21,22)(H2,18,19,20)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,10,12,11,13,14,15,22,18,19,17,16,20,21,23/E:(1,2)(3,4)(5,6)(7,8)(21,22)/F:m/E:m/CRV:23.6/rA:36nCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;d15;s14s16;;s11s15;;;s12;s13s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s19;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-2.4181,2.5444,0;-.7212,2.9058,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.6275,3.5275,0;-.9306,3.8889,0;;1.5883,-.8097,0;-1.466,2.2385,0;2.768,-2.4376,0;-1.8848,4.2048,0;1.0015,0,0;-.3065,.9518,0;.5008,1.5426,0;1.3133,.9518,0;-2.3014,6.1609,0;-1.2577,1.2604,0;-3.0712,4.9745,0;-1.115,5.3912,0;3.3548,-3.2473,0;-2.0931,5.1828,0;2.7859,-.2467,0;.6804,-1.7726,0;-2.7891,2.2091,0;-.2458,2.7508,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-3.1035,3.6804,0;-.5581,4.2226,0;-.2944,-.4041,0;1.789,1.1056,0;-2.777,6.3152,0;-1.93,6.4956,0;-1.6291,.9257,0;

Duplicates CHEMBL103382

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103382.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103382.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103382.sdf

Formula	C₁₅H₁₃FN₄O₂S
MW	332.35
InChIKey	NWIYVWKNSRTHFA-CYGWQOGRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	4.4609
PSA	109.25
MR	84.5198
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.60642
PM7_Total_Energy_ev	-3994.09911
PM7_Electronic_Energy_ev	-25526.18261
PM7_Dipole_Debye	5.5613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	331.55
PM7_COSMO_Volue_cubic_ang	356.74
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	2.964408507853403
OPENEYE_Name	4-[[5-(4-fluorophenyl)-1~{H}-pyrazol-3-yl]amino]benzenesulfonamide
SMILES	c1cc(ccc1c2cc(n[nH]2)Nc3ccc(cc3)S(=O)(=O)N)F
Canonical_SMILES	Fc1ccc(cc1)c1[nH]nc(c1)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C15H13FN4O2S/c16-11-3-1-10(2-4-11)14-9-15(20-19-14)18-12-5-7-13(8-6-12)23(17,21)22/h1-9H,(H2,17,21,22)(H2,18,19,20)/f/h18-19H,17H2
InChI_3D	1S/C15H13FN4O2S/c16-11-3-1-10(2-4-11)14-9-15(20-19-14)18-12-5-7-13(8-6-12)23(17,21)22/h1-9H,(H2,17,21,22)(H2,18,19,20)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,10,12,11,13,14,15,22,18,19,17,16,20,21,23/E:(1,2)(3,4)(5,6)(7,8)(21,22)/F:m/E:m/CRV:23.6/rA:36nCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;d15;s14s16;;s11s15;;;s12;s13s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s19;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-2.4181,2.5444,0;-.7212,2.9058,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.6275,3.5275,0;-.9306,3.8889,0;;1.5883,-.8097,0;-1.466,2.2385,0;2.768,-2.4376,0;-1.8848,4.2048,0;1.0015,0,0;-.3065,.9518,0;.5008,1.5426,0;1.3133,.9518,0;-2.3014,6.1609,0;-1.2577,1.2604,0;-3.0712,4.9745,0;-1.115,5.3912,0;3.3548,-3.2473,0;-2.0931,5.1828,0;2.7859,-.2467,0;.6804,-1.7726,0;-2.7891,2.2091,0;-.2458,2.7508,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-3.1035,3.6804,0;-.5581,4.2226,0;-.2944,-.4041,0;1.789,1.1056,0;-2.777,6.3152,0;-1.93,6.4956,0;-1.6291,.9257,0;
Duplicates	CHEMBL103382
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103382.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103382.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103382.sdf