CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15316 (12379)

Formula C₁₂H₈F₃N₅O₃S

MW 359.29

InChIKey QZXATCCPQKOEIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.5048

PSA 106.86

MR 74.2617

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.14515

PM7_Total_Energy_ev -4969.13554

PM7_Electronic_Energy_ev -32371.54453

PM7_Dipole_Debye 7.22036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.913

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 309.48

PM7_COSMO_Volue_cubic_ang 346.27

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 9.913

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -5.684

PM7_Electronigativity_ev 5.684

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 3.8197985339323717

OPENEYE_Name ~{N}-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

SMILES c1cc(c(c(c1)F)NS(=O)(=O)c2nc3c(cnc(n3n2)OC)F)F

Canonical_SMILES COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F

InChI 1/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3

InChI_3D 1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3

AuxInfo 1/0/N:12,1,2,3,9,5,6,10,4,7,8,11,21,22,23,15,13,14,17,16,18,19,20,24/E:(3,4)(6,7)(13,14)(21,22)/CRV:24.6/rA:32nCCCCCCCCCCCCNNNNNOOOFFFSHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7d9;;;d7s8;d8;s9d11;s7s11s14;s4;;;s11s12;s5;s6;s10;s8s17d18d19;s1;s2;s3;s9;s12;s12;s12;s17;/rC:7.1713,-3.7509,0;7.6662,-2.882,0;6.1661,-3.754,0;6.1609,-2.019,0;7.1661,-2.016,0;5.6558,-2.888,0;1.736,0,0;3.2858,-.5036,0;;.868,.5079,0;.868,-1.5037,0;1.7332,-3.0042,0;2.6938,.311,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,-1.0071,0;5.2858,-.5035,0;4.2857,.4965,0;4.2859,-1.5035,0;.8674,-2.5037,0;7.6647,-1.1491,0;4.6558,-2.891,0;.868,1.5079,0;4.2858,-.5035,0;7.4232,-4.1828,0;8.1662,-2.8804,0;5.9187,-4.1885,0;-.4337,.2487,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;5.5358,-.0705,0;

Duplicates DB15316

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15316.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15316.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15316.sdf

Formula	C₁₂H₈F₃N₅O₃S
MW	359.29
InChIKey	QZXATCCPQKOEIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.5048
PSA	106.86
MR	74.2617
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.14515
PM7_Total_Energy_ev	-4969.13554
PM7_Electronic_Energy_ev	-32371.54453
PM7_Dipole_Debye	7.22036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.913
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	309.48
PM7_COSMO_Volue_cubic_ang	346.27
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	9.913
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-5.684
PM7_Electronigativity_ev	5.684
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	3.8197985339323717
OPENEYE_Name	~{N}-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
SMILES	c1cc(c(c(c1)F)NS(=O)(=O)c2nc3c(cnc(n3n2)OC)F)F
Canonical_SMILES	COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F
InChI	1/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3
InChI_3D	1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3
AuxInfo	1/0/N:12,1,2,3,9,5,6,10,4,7,8,11,21,22,23,15,13,14,17,16,18,19,20,24/E:(3,4)(6,7)(13,14)(21,22)/CRV:24.6/rA:32nCCCCCCCCCCCCNNNNNOOOFFFSHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7d9;;;d7s8;d8;s9d11;s7s11s14;s4;;;s11s12;s5;s6;s10;s8s17d18d19;s1;s2;s3;s9;s12;s12;s12;s17;/rC:7.1713,-3.7509,0;7.6662,-2.882,0;6.1661,-3.754,0;6.1609,-2.019,0;7.1661,-2.016,0;5.6558,-2.888,0;1.736,0,0;3.2858,-.5036,0;;.868,.5079,0;.868,-1.5037,0;1.7332,-3.0042,0;2.6938,.311,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,-1.0071,0;5.2858,-.5035,0;4.2857,.4965,0;4.2859,-1.5035,0;.8674,-2.5037,0;7.6647,-1.1491,0;4.6558,-2.891,0;.868,1.5079,0;4.2858,-.5035,0;7.4232,-4.1828,0;8.1662,-2.8804,0;5.9187,-4.1885,0;-.4337,.2487,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;5.5358,-.0705,0;
Duplicates	DB15316
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15316.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15316.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15316.sdf