CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102241_t1 (2394)

Formula C₁₆H₁₅FN₄O₃S

MW 362.38

InChIKey UYJJLRIXIZKXPQ-OOUOYJAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 4.4695

PSA 118.48

MR 91.0118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.09952

PM7_Total_Energy_ev -4438.81585

PM7_Electronic_Energy_ev -30007.35765

PM7_Dipole_Debye 7.93411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 359.22

PM7_COSMO_Volue_cubic_ang 391.11

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.747

PM7_Global_Hardness_ev 3.8735

PM7_Global_Softness_ev 0.258164450755131

PM7_Chemical_Potential_ev -4.6745

PM7_Electronigativity_ev 4.6745

PM7_Back_Donation_Energy_ev -0.968375

PM7_Electrophilicity_ev 2.8205692848844715

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

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

Canonical_SMILES COc1ccc(cc1F)c1[nH]nc(c1)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C16H15FN4O3S/c1-24-15-7-2-10(8-13(15)17)14-9-16(21-20-14)19-11-3-5-12(6-4-11)25(18,22)23/h2-9H,1H3,(H2,18,22,23)(H2,19,20,21)/f/h19-20H,18H2

InChI_3D 1S/C16H15FN4O3S/c1-24-15-7-2-10(8-13(15)17)14-9-16(21-20-14)19-11-3-5-12(6-4-11)25(18,22)23/h2-9H,1H3,(H2,18,22,23)(H2,19,20,21)

AuxInfo 1/1/N:16,1,2,3,5,6,4,7,8,9,10,13,12,14,11,15,24,19,20,17,18,21,22,23,25/E:(3,4)(5,6)(22,23)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;d8s9;s8;;s14;d15s17;;s10s15;;;s11s16;s12;s13s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s19;s19;s20;/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;2.9514,-4.1554,0;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;2.494,-3.9535,0;3.4088,-4.3573,0;2.7495,-4.6128,0;1.789,1.1056,0;-2.777,6.3152,0;-1.93,6.4956,0;-1.6291,.9257,0;

Duplicates CHEMBL102241_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102241_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102241_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102241_t1.sdf

Formula	C₁₆H₁₅FN₄O₃S
MW	362.38
InChIKey	UYJJLRIXIZKXPQ-OOUOYJAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	4.4695
PSA	118.48
MR	91.0118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.09952
PM7_Total_Energy_ev	-4438.81585
PM7_Electronic_Energy_ev	-30007.35765
PM7_Dipole_Debye	7.93411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	359.22
PM7_COSMO_Volue_cubic_ang	391.11
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.747
PM7_Global_Hardness_ev	3.8735
PM7_Global_Softness_ev	0.258164450755131
PM7_Chemical_Potential_ev	-4.6745
PM7_Electronigativity_ev	4.6745
PM7_Back_Donation_Energy_ev	-0.968375
PM7_Electrophilicity_ev	2.8205692848844715
OPENEYE_Name	4-[[5-(3-fluoro-4-methoxy-phenyl)-1~{H}-pyrazol-3-yl]amino]benzenesulfonamide
SMILES	c1cc(c(cc1c2cc(n[nH]2)Nc3ccc(cc3)S(=O)(=O)N)F)OC
Canonical_SMILES	COc1ccc(cc1F)c1[nH]nc(c1)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C16H15FN4O3S/c1-24-15-7-2-10(8-13(15)17)14-9-16(21-20-14)19-11-3-5-12(6-4-11)25(18,22)23/h2-9H,1H3,(H2,18,22,23)(H2,19,20,21)/f/h19-20H,18H2
InChI_3D	1S/C16H15FN4O3S/c1-24-15-7-2-10(8-13(15)17)14-9-16(21-20-14)19-11-3-5-12(6-4-11)25(18,22)23/h2-9H,1H3,(H2,18,22,23)(H2,19,20,21)
AuxInfo	1/1/N:16,1,2,3,5,6,4,7,8,9,10,13,12,14,11,15,24,19,20,17,18,21,22,23,25/E:(3,4)(5,6)(22,23)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;d8s9;s8;;s14;d15s17;;s10s15;;;s11s16;s12;s13s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s19;s19;s20;/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;2.9514,-4.1554,0;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;2.494,-3.9535,0;3.4088,-4.3573,0;2.7495,-4.6128,0;1.789,1.1056,0;-2.777,6.3152,0;-1.93,6.4956,0;-1.6291,.9257,0;
Duplicates	CHEMBL102241_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102241_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102241_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102241_t1.sdf