CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08613_p0 (8228)

Formula C₁₉H₁₆F₃N₃O₃S

MW 423.41

InChIKey OFBFUNBBOQCNFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.9052

PSA 106.83

MR 103.158

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.20252

PM7_Total_Energy_ev -5567.04112

PM7_Electronic_Energy_ev -40242.16217

PM7_Dipole_Debye 7.38083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -1.814

PM7_COSMO_Area_square_ang 388.19

PM7_COSMO_Volue_cubic_ang 448.07

PM7_Electron_Affinity_ev 1.814

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -5.5515

PM7_Electronigativity_ev 5.5515

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 4.122963511705685

OPENEYE_Name (3-phenyl-6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)-2-thienyl]methanone

SMILES c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(C(F)(F)F)(O)O

Canonical_SMILES O=C(c1ccc(s1)C(C(F)(F)F)(O)O)N1CCn2c(C1)ncc2c1ccccc1

InChI 1/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2

InChI_3D 1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,17,16,8,15,9,10,11,12,13,14,18,19,26,27,28,20,22,21,23,24,25,29/E:(2,3)(4,5)(20,21,22)(27,28)/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d4s5;d8s9;d6;d7;;s11;s13;;s16;s12;s18;s8d13;s10s13s16;s14s15s17;d14;s18;s18;s19;s19;s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s24;s25;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;3.9848,1.4768,0;2.3347,2.013,0;-1.8349,-.0136,0;-2.8148,.1936,0;3.2858,-.5036,0;3.0028,1.262,0;2.6938,.311,0;-1.732,-1.0082,0;-3.3168,-.673,0;1.736,-1.0071,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;-4.3114,-.7771,0;-5.3059,-.8813,0;2.6938,-1.3184,0;1.736,0,0;0,-1.0058,0;-.8639,-2.507,0;-4.2072,-1.7717,0;-4.4155,.2174,0;-5.2018,-1.8758,0;-5.41,.1133,0;-6.3005,-.9854,0;-2.6441,-1.4192,0;3.7787,3.6496,0;4.7844,2.5374,0;2.3114,3.3411,0;4.3204,1.1062,0;1.8453,1.9105,0;-1.4633,.3208,0;-3.018,.6505,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-3.7505,-1.9753,0;-4.0108,.5111,0;

Duplicates DB08613_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08613_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08613_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08613_p0.sdf

Formula	C₁₉H₁₆F₃N₃O₃S
MW	423.41
InChIKey	OFBFUNBBOQCNFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.9052
PSA	106.83
MR	103.158
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.20252
PM7_Total_Energy_ev	-5567.04112
PM7_Electronic_Energy_ev	-40242.16217
PM7_Dipole_Debye	7.38083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-1.814
PM7_COSMO_Area_square_ang	388.19
PM7_COSMO_Volue_cubic_ang	448.07
PM7_Electron_Affinity_ev	1.814
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-5.5515
PM7_Electronigativity_ev	5.5515
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	4.122963511705685
OPENEYE_Name	(3-phenyl-6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)-2-thienyl]methanone
SMILES	c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(C(F)(F)F)(O)O
Canonical_SMILES	O=C(c1ccc(s1)C(C(F)(F)F)(O)O)N1CCn2c(C1)ncc2c1ccccc1
InChI	1/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2
InChI_3D	1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,17,16,8,15,9,10,11,12,13,14,18,19,26,27,28,20,22,21,23,24,25,29/E:(2,3)(4,5)(20,21,22)(27,28)/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d4s5;d8s9;d6;d7;;s11;s13;;s16;s12;s18;s8d13;s10s13s16;s14s15s17;d14;s18;s18;s19;s19;s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s24;s25;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;3.9848,1.4768,0;2.3347,2.013,0;-1.8349,-.0136,0;-2.8148,.1936,0;3.2858,-.5036,0;3.0028,1.262,0;2.6938,.311,0;-1.732,-1.0082,0;-3.3168,-.673,0;1.736,-1.0071,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;-4.3114,-.7771,0;-5.3059,-.8813,0;2.6938,-1.3184,0;1.736,0,0;0,-1.0058,0;-.8639,-2.507,0;-4.2072,-1.7717,0;-4.4155,.2174,0;-5.2018,-1.8758,0;-5.41,.1133,0;-6.3005,-.9854,0;-2.6441,-1.4192,0;3.7787,3.6496,0;4.7844,2.5374,0;2.3114,3.3411,0;4.3204,1.1062,0;1.8453,1.9105,0;-1.4633,.3208,0;-3.018,.6505,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-3.7505,-1.9753,0;-4.0108,.5111,0;
Duplicates	DB08613_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08613_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08613_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08613_p0.sdf