CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07193_p0 (6584)

Formula C₁₈H₁₆F₃N₃O₂S

MW 395.4

InChIKey HJJAYSSCWGUPKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 4.3054

PSA 86.36

MR 93.6234

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.74737

PM7_Total_Energy_ev -5148.81963

PM7_Electronic_Energy_ev -36149.42643

PM7_Dipole_Debye 7.08231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 366.05

PM7_COSMO_Volue_cubic_ang 418.48

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 3.229751945295921

OPENEYE_Name (2~{R},3~{R})-7-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine

SMILES c1cc(cc2c1n3c(n2)CC(C(C3)N)c4cc(c(cc4F)F)F)S(=O)(=O)C

Canonical_SMILES N[C@H]1Cn2c(C[C@@H]1c1cc(F)c(cc1F)F)nc1c2ccc(c1)S(=O)(=O)C

InChI 1/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3

InChI_3D 1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1

AuxInfo 1/0/N:18,2,1,4,3,14,5,15,12,6,16,10,9,11,17,7,8,13,25,24,26,21,19,20,22,23,27/E:(25,26)/CRV:27.6/rA:43cCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d7;s3;d5s6;s5d9;s2d4;;s13;;s6s14;s15s16;;s7d13;s8s13s15;s17;;;s9;s10;s11;s12s18d22d23;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s18;s18;s21;s21;/rC:1.2916,-1.175,0;.3065,-.9587,0;5.6647,2.2728,0;.6786,.7423,0;7.6481,1.9785,0;6.0334,1.3433,0;1.6566,.5296,0;1.9631,-.4291,0;6.2908,3.0592,0;7.022,1.1921,0;7.2857,2.916,0;;3.2835,.528,0;4.2719,.7349,0;3.631,-1.1862,0;4.9434,-.0258,0;4.6229,-.9863,0;-1.9537,.4278,0;2.4666,1.122,0;2.9631,-.4326,0;4.667,-2.7357,0;-1.1908,-.7629,0;-.7629,1.1908,0;5.922,3.9887,0;7.3867,.261,0;7.9086,3.6983,0;-.9769,.2139,0;1.4445,-1.651,0;-.0302,-1.3284,0;5.1701,2.3462,0;.527,1.2188,0;8.1424,1.9029,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;5.3829,-.2643,0;5.1174,-1.0602,0;-2.0607,-.0606,0;-2.4421,.5348,0;-1.8467,.9163,0;5.1062,-2.9747,0;4.2405,-2.9966,0;

Duplicates DB07193_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07193_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07193_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07193_p0.sdf

Formula	C₁₈H₁₆F₃N₃O₂S
MW	395.4
InChIKey	HJJAYSSCWGUPKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	4.3054
PSA	86.36
MR	93.6234
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.74737
PM7_Total_Energy_ev	-5148.81963
PM7_Electronic_Energy_ev	-36149.42643
PM7_Dipole_Debye	7.08231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	366.05
PM7_COSMO_Volue_cubic_ang	418.48
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	3.229751945295921
OPENEYE_Name	(2~{R},3~{R})-7-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
SMILES	c1cc(cc2c1n3c(n2)CC(C(C3)N)c4cc(c(cc4F)F)F)S(=O)(=O)C
Canonical_SMILES	N[C@H]1Cn2c(C[C@@H]1c1cc(F)c(cc1F)F)nc1c2ccc(c1)S(=O)(=O)C
InChI	1/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3
InChI_3D	1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1
AuxInfo	1/0/N:18,2,1,4,3,14,5,15,12,6,16,10,9,11,17,7,8,13,25,24,26,21,19,20,22,23,27/E:(25,26)/CRV:27.6/rA:43cCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d7;s3;d5s6;s5d9;s2d4;;s13;;s6s14;s15s16;;s7d13;s8s13s15;s17;;;s9;s10;s11;s12s18d22d23;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s18;s18;s21;s21;/rC:1.2916,-1.175,0;.3065,-.9587,0;5.6647,2.2728,0;.6786,.7423,0;7.6481,1.9785,0;6.0334,1.3433,0;1.6566,.5296,0;1.9631,-.4291,0;6.2908,3.0592,0;7.022,1.1921,0;7.2857,2.916,0;;3.2835,.528,0;4.2719,.7349,0;3.631,-1.1862,0;4.9434,-.0258,0;4.6229,-.9863,0;-1.9537,.4278,0;2.4666,1.122,0;2.9631,-.4326,0;4.667,-2.7357,0;-1.1908,-.7629,0;-.7629,1.1908,0;5.922,3.9887,0;7.3867,.261,0;7.9086,3.6983,0;-.9769,.2139,0;1.4445,-1.651,0;-.0302,-1.3284,0;5.1701,2.3462,0;.527,1.2188,0;8.1424,1.9029,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;5.3829,-.2643,0;5.1174,-1.0602,0;-2.0607,-.0606,0;-2.4421,.5348,0;-1.8467,.9163,0;5.1062,-2.9747,0;4.2405,-2.9966,0;
Duplicates	DB07193_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07193_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07193_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07193_p0.sdf