CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07193_p7 (6585)

Formula C₁₈H₁₇F₃N₃O₂S

MW 396.41

InChIKey HJJAYSSCWGUPKO-KDHXTLKTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.8883

PSA 87.98

MR 94.8811

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.0365

PM7_Total_Energy_ev -5155.03754

PM7_Electronic_Energy_ev -36650.91445

PM7_Dipole_Debye 19.75019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.991

PM7_LUMO_Energy_ev -4.484

PM7_COSMO_Area_square_ang 363.86

PM7_COSMO_Volue_cubic_ang 417.11

PM7_Electron_Affinity_ev 4.484

PM7_Ionization_Energy_ev 11.991

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -8.2375

PM7_Electronigativity_ev 8.2375

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 9.039084354602371

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

SMILES c1cc(cc2c1n3c(n2)CC(C(C3)[NH3+])c4cc(c(cc4F)F)F)S(=O)(=O)C

Canonical_SMILES Fc1cc(F)c(cc1[C@H]1Cc2nc3c(n2C[C@@H]1[NH3+])ccc(c3)S(=O)(=O)C)F

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/p+1/fC18H17F3N3O2S/h22H/q+1

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/p+1/t11-,15+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:27.6/rA:44cCCCCCCCCCCCCCCCCCCNNN+OOFFFSHHHHHHHHHHHHHHHHH/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;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;6.3537,-1.2451,0;-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;4.6355,-1.4861,0;-2.0607,-.0606,0;-2.4421,.5348,0;-1.8467,.9163,0;6.4276,-.7506,0;6.2797,-1.7396,0;6.8482,-1.319,0;

Duplicates DB07193_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07193_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07193_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07193_p7.sdf

Formula	C₁₈H₁₇F₃N₃O₂S
MW	396.41
InChIKey	HJJAYSSCWGUPKO-KDHXTLKTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.8883
PSA	87.98
MR	94.8811
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.0365
PM7_Total_Energy_ev	-5155.03754
PM7_Electronic_Energy_ev	-36650.91445
PM7_Dipole_Debye	19.75019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.991
PM7_LUMO_Energy_ev	-4.484
PM7_COSMO_Area_square_ang	363.86
PM7_COSMO_Volue_cubic_ang	417.11
PM7_Electron_Affinity_ev	4.484
PM7_Ionization_Energy_ev	11.991
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-8.2375
PM7_Electronigativity_ev	8.2375
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	9.039084354602371
OPENEYE_Name	[(2~{R},3~{R})-7-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-yl]ammonium
SMILES	c1cc(cc2c1n3c(n2)CC(C(C3)[NH3+])c4cc(c(cc4F)F)F)S(=O)(=O)C
Canonical_SMILES	Fc1cc(F)c(cc1[C@H]1Cc2nc3c(n2C[C@@H]1[NH3+])ccc(c3)S(=O)(=O)C)F
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/p+1/fC18H17F3N3O2S/h22H/q+1
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/p+1/t11-,15+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:27.6/rA:44cCCCCCCCCCCCCCCCCCCNNN+OOFFFSHHHHHHHHHHHHHHHHH/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;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;6.3537,-1.2451,0;-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;4.6355,-1.4861,0;-2.0607,-.0606,0;-2.4421,.5348,0;-1.8467,.9163,0;6.4276,-.7506,0;6.2797,-1.7396,0;6.8482,-1.319,0;
Duplicates	DB07193_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07193_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07193_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07193_p7.sdf