CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05913 (5595)

Formula C₂₂H₁₆F₃N₃O₂S

MW 443.45

InChIKey FGTCROZDHDSNIO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 6.2053

PSA 91.49

MR 114.31

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.84554

PM7_Total_Energy_ev -5640.62007

PM7_Electronic_Energy_ev -41490.15803

PM7_Dipole_Debye 6.98357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 420.33

PM7_COSMO_Volue_cubic_ang 478.79

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 7.068

PM7_Global_Hardness_ev 3.534

PM7_Global_Softness_ev 0.2829654782116582

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -0.8835

PM7_Electrophilicity_ev 3.3362671194114317

OPENEYE_Name 3-(4-quinolylmethylamino)-~{N}-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

SMILES c1ccc2c(c1)c(ccn2)CNc3ccsc3C(=O)Nc4ccc(cc4)OC(F)(F)F

Canonical_SMILES O=C(c1sccc1NCc1ccnc2c1cccc2)Nc1ccc(cc1)OC(F)(F)F

InChI 1/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)/f/h28H

InChI_3D 1S/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,21,14,16,18,13,15,17,19,20,22,28,29,30,23,25,24,26,27,31/E:(5,6)(7,8)(23,24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;s9;d10;d3;d9s13;d4s13;s5d6;s10;s7d8;d17;s19;s14;;d11s15;s16s20;s17s21;d20;s18s22;s22;s22;s22;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s24;s25;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.4673,-7.2946,0;1.3138,-5.9986,0;1.7164,-7.9629,0;.5629,-6.6669,0;3.4805,-.0073,0;4.3727,-2.6067,0;3.4848,1.0014,0;5.0365,-3.3545,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;2.2622,-6.3159,0;3.456,-3.0101,0;.7604,-7.6524,0;3.5539,-4.0069,0;2.8069,-4.6717,0;2.5983,-1.5053,0;-.3445,-9.7952,0;2.6125,1.5125,0;3.0092,-5.651,0;2.5927,-2.5053,0;1.8577,-4.3572,0;-.5468,-8.8159,0;.6348,-9.593,0;-1.3239,-9.9975,0;-.1423,-10.7745,0;4.5355,-4.2204,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.9422,-7.4512,0;1.2134,-5.5088,0;1.819,-8.4523,0;.0888,-6.5082,0;3.9121,-.2597,0;4.4794,-2.1183,0;3.9191,1.2491,0;5.534,-3.3042,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.4838,-5.8083,0;2.1583,-2.7529,0;

Duplicates DB05913

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05913.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05913.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05913.sdf

Formula	C₂₂H₁₆F₃N₃O₂S
MW	443.45
InChIKey	FGTCROZDHDSNIO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	6.2053
PSA	91.49
MR	114.31
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.84554
PM7_Total_Energy_ev	-5640.62007
PM7_Electronic_Energy_ev	-41490.15803
PM7_Dipole_Debye	6.98357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	420.33
PM7_COSMO_Volue_cubic_ang	478.79
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	7.068
PM7_Global_Hardness_ev	3.534
PM7_Global_Softness_ev	0.2829654782116582
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-0.8835
PM7_Electrophilicity_ev	3.3362671194114317
OPENEYE_Name	3-(4-quinolylmethylamino)-~{N}-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILES	c1ccc2c(c1)c(ccn2)CNc3ccsc3C(=O)Nc4ccc(cc4)OC(F)(F)F
Canonical_SMILES	O=C(c1sccc1NCc1ccnc2c1cccc2)Nc1ccc(cc1)OC(F)(F)F
InChI	1/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)/f/h28H
InChI_3D	1S/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,21,14,16,18,13,15,17,19,20,22,28,29,30,23,25,24,26,27,31/E:(5,6)(7,8)(23,24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;s9;d10;d3;d9s13;d4s13;s5d6;s10;s7d8;d17;s19;s14;;d11s15;s16s20;s17s21;d20;s18s22;s22;s22;s22;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s24;s25;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.4673,-7.2946,0;1.3138,-5.9986,0;1.7164,-7.9629,0;.5629,-6.6669,0;3.4805,-.0073,0;4.3727,-2.6067,0;3.4848,1.0014,0;5.0365,-3.3545,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;2.2622,-6.3159,0;3.456,-3.0101,0;.7604,-7.6524,0;3.5539,-4.0069,0;2.8069,-4.6717,0;2.5983,-1.5053,0;-.3445,-9.7952,0;2.6125,1.5125,0;3.0092,-5.651,0;2.5927,-2.5053,0;1.8577,-4.3572,0;-.5468,-8.8159,0;.6348,-9.593,0;-1.3239,-9.9975,0;-.1423,-10.7745,0;4.5355,-4.2204,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.9422,-7.4512,0;1.2134,-5.5088,0;1.819,-8.4523,0;.0888,-6.5082,0;3.9121,-.2597,0;4.4794,-2.1183,0;3.9191,1.2491,0;5.534,-3.3042,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.4838,-5.8083,0;2.1583,-2.7529,0;
Duplicates	DB05913
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05913.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05913.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05913.sdf