CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08613_p7 (8229)

Formula C₁₉H₁₇F₃N₃O₃S

MW 424.42

InChIKey OFBFUNBBOQCNFX-ILGDNJEGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.1194

PSA 109.73

MR 104.121

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.16837

PM7_Total_Energy_ev -5574.50046

PM7_Electronic_Energy_ev -40940.99658

PM7_Dipole_Debye 16.84048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.052

PM7_LUMO_Energy_ev -4.321

PM7_COSMO_Area_square_ang 390.07

PM7_COSMO_Volue_cubic_ang 452.27

PM7_Electron_Affinity_ev 4.321

PM7_Ionization_Energy_ev 12.052

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -8.1865

PM7_Electronigativity_ev 8.1865

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 8.668837440175915

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

SMILES c1ccc(cc1)c2c[nH+]c3n2CCN(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)[nH]cc2c1ccccc1

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/p+1/fC19H17F3N3O3S/h23H/q+1

InChI_3D 1S/C19H17F3N3O3S/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/h1-7,10,23,27-28H,8-9,11H2

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+NNOOOFFFSHHHHHHHHHHHHHHHHH/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;s20;/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;2.8483,-1.7939,0;

Duplicates DB08613_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08613_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08613_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08613_p7.sdf

Formula	C₁₉H₁₇F₃N₃O₃S
MW	424.42
InChIKey	OFBFUNBBOQCNFX-ILGDNJEGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.1194
PSA	109.73
MR	104.121
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.16837
PM7_Total_Energy_ev	-5574.50046
PM7_Electronic_Energy_ev	-40940.99658
PM7_Dipole_Debye	16.84048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.052
PM7_LUMO_Energy_ev	-4.321
PM7_COSMO_Area_square_ang	390.07
PM7_COSMO_Volue_cubic_ang	452.27
PM7_Electron_Affinity_ev	4.321
PM7_Ionization_Energy_ev	12.052
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-8.1865
PM7_Electronigativity_ev	8.1865
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	8.668837440175915
OPENEYE_Name	(3-phenyl-6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-1-ium-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)-2-thienyl]methanone
SMILES	c1ccc(cc1)c2c[nH+]c3n2CCN(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)[nH]cc2c1ccccc1
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/p+1/fC19H17F3N3O3S/h23H/q+1
InChI_3D	1S/C19H17F3N3O3S/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/h1-7,10,23,27-28H,8-9,11H2
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+NNOOOFFFSHHHHHHHHHHHHHHHHH/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;s20;/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;2.8483,-1.7939,0;
Duplicates	DB08613_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08613_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08613_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08613_p7.sdf