CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11395 (9158)

Formula C₁₇H₁₄F₃N₃O₃S

MW 397.38

InChIKey WAZQAZKAZLXFMK-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 5.0531

PSA 95.59

MR 91.5124

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.46797

PM7_Total_Energy_ev -5293.29724

PM7_Electronic_Energy_ev -36350.57153

PM7_Dipole_Debye 6.54346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 371.9

PM7_COSMO_Volue_cubic_ang 415.38

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 8.217

PM7_Global_Hardness_ev 4.1085

PM7_Global_Softness_ev 0.24339783375927954

PM7_Chemical_Potential_ev -5.4415

PM7_Electronigativity_ev 5.4415

PM7_Back_Donation_Energy_ev -1.027125

PM7_Electrophilicity_ev 3.603495466715346

OPENEYE_Name 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxy-phenyl)pyrazol-1-yl]benzenesulfonamide

SMILES c1cc(c(cc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)F)F)OC

Canonical_SMILES COc1ccc(cc1F)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)F

InChI 1/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)/f/h21H2

InChI_3D 1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)

AuxInfo 1/1/N:16,1,2,3,5,6,4,7,8,9,10,13,12,15,14,11,17,24,25,26,20,18,19,21,22,23,27/E:(3,4)(5,6)(19,20)(24,25)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;d8s9;s8;;s15;d15;s10s14s18;;;;s11s16;s12;s17;s17;s13s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s20;s20;/rC:3.0232,-1.3151,0;2.4712,2.238,0;3.0051,.5871,0;3.6136,-2.1223,0;3.4277,2.5473,0;3.9615,.8964,0;1.6198,-2.3354,0;;2.0284,-1.417,0;2.2648,1.2595,0;3.205,-3.0407,0;2.206,-3.1519,0;4.1777,1.8781,0;1.0015,0,0;-.3065,.9518,0;3.3915,-4.7627,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;6.0806,2.4934,0;5.4368,1.2342,0;4.8215,3.1372,0;3.7953,-3.8479,0;1.7995,-4.0656,0;-1.5663,.3092,0;-.9491,2.2116,0;5.1291,2.1857,0;3.2265,-.8583,0;2.0996,2.5725,0;2.8997,.0984,0;4.1108,-2.0692,0;3.5309,3.0365,0;4.3316,.5602,0;1.1224,-2.3863,0;-.2944,-.4041,0;2.9341,-4.5608,0;3.8489,-4.9646,0;3.1896,-5.2201,0;-1.7333,1.4147,0;6.1853,2.9823,0;6.4517,2.1583,0;

Duplicates DB11395

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11395.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11395.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11395.sdf

Formula	C₁₇H₁₄F₃N₃O₃S
MW	397.38
InChIKey	WAZQAZKAZLXFMK-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	5.0531
PSA	95.59
MR	91.5124
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.46797
PM7_Total_Energy_ev	-5293.29724
PM7_Electronic_Energy_ev	-36350.57153
PM7_Dipole_Debye	6.54346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	371.9
PM7_COSMO_Volue_cubic_ang	415.38
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	8.217
PM7_Global_Hardness_ev	4.1085
PM7_Global_Softness_ev	0.24339783375927954
PM7_Chemical_Potential_ev	-5.4415
PM7_Electronigativity_ev	5.4415
PM7_Back_Donation_Energy_ev	-1.027125
PM7_Electrophilicity_ev	3.603495466715346
OPENEYE_Name	4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxy-phenyl)pyrazol-1-yl]benzenesulfonamide
SMILES	c1cc(c(cc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)F)F)OC
Canonical_SMILES	COc1ccc(cc1F)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)F
InChI	1/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)/f/h21H2
InChI_3D	1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)
AuxInfo	1/1/N:16,1,2,3,5,6,4,7,8,9,10,13,12,15,14,11,17,24,25,26,20,18,19,21,22,23,27/E:(3,4)(5,6)(19,20)(24,25)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;d8s9;s8;;s15;d15;s10s14s18;;;;s11s16;s12;s17;s17;s13s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s20;s20;/rC:3.0232,-1.3151,0;2.4712,2.238,0;3.0051,.5871,0;3.6136,-2.1223,0;3.4277,2.5473,0;3.9615,.8964,0;1.6198,-2.3354,0;;2.0284,-1.417,0;2.2648,1.2595,0;3.205,-3.0407,0;2.206,-3.1519,0;4.1777,1.8781,0;1.0015,0,0;-.3065,.9518,0;3.3915,-4.7627,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;6.0806,2.4934,0;5.4368,1.2342,0;4.8215,3.1372,0;3.7953,-3.8479,0;1.7995,-4.0656,0;-1.5663,.3092,0;-.9491,2.2116,0;5.1291,2.1857,0;3.2265,-.8583,0;2.0996,2.5725,0;2.8997,.0984,0;4.1108,-2.0692,0;3.5309,3.0365,0;4.3316,.5602,0;1.1224,-2.3863,0;-.2944,-.4041,0;2.9341,-4.5608,0;3.8489,-4.9646,0;3.1896,-5.2201,0;-1.7333,1.4147,0;6.1853,2.9823,0;6.4517,2.1583,0;
Duplicates	DB11395
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11395.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11395.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11395.sdf