CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07217 (6613)

Formula C₁₆H₁₃FN₂OS

MW 300.35

InChIKey YVYPYORTKAIUGJ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 3.96298

PSA 81.13

MR 80.6382

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.5874

PM7_Total_Energy_ev -3449.97086

PM7_Electronic_Energy_ev -22852.99398

PM7_Dipole_Debye 2.75605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 303.71

PM7_COSMO_Volue_cubic_ang 335.08

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 3.2462241653418125

OPENEYE_Name ~{N}-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-fluoro-benzamide

SMILES C(#N)c1c2c(sc1NC(=O)c3ccccc3F)CCCC2

Canonical_SMILES N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2

InChI 1/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)

AuxInfo 1/1/N:2,15,3,16,13,4,5,14,1,8,7,6,9,10,12,11,20,17,18,19,21/F:m/rA:34nCCCCCCCCCCCCCCCCNNOFSHHHHHHHHHHHHH/rB:;d2;s2;s3;s1;d4;s6;d5s7;d8;d6;s7;s8;s10;s13;s14s15;t1;s11s12;d12;s9;s10s11;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:3.0028,-1.2636,0;7.2858,2.2406,0;7.7909,1.3775,0;6.2857,2.2405,0;7.2909,.5055,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;6.2858,.4965,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;3.3117,-2.2146,0;4.2858,.5024,0;4.2857,2.2344,0;5.7884,-.371,0;2.6938,1.3169,0;7.5345,2.6744,0;8.2909,1.3798,0;6.0351,2.6731,0;7.5435,.074,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;4.5358,.0694,0;

Duplicates DB07217

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07217.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07217.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07217.sdf

Formula	C₁₆H₁₃FN₂OS
MW	300.35
InChIKey	YVYPYORTKAIUGJ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	3.96298
PSA	81.13
MR	80.6382
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.5874
PM7_Total_Energy_ev	-3449.97086
PM7_Electronic_Energy_ev	-22852.99398
PM7_Dipole_Debye	2.75605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	303.71
PM7_COSMO_Volue_cubic_ang	335.08
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	3.2462241653418125
OPENEYE_Name	~{N}-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-fluoro-benzamide
SMILES	C(#N)c1c2c(sc1NC(=O)c3ccccc3F)CCCC2
Canonical_SMILES	N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2
InChI	1/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)
AuxInfo	1/1/N:2,15,3,16,13,4,5,14,1,8,7,6,9,10,12,11,20,17,18,19,21/F:m/rA:34nCCCCCCCCCCCCCCCCNNOFSHHHHHHHHHHHHH/rB:;d2;s2;s3;s1;d4;s6;d5s7;d8;d6;s7;s8;s10;s13;s14s15;t1;s11s12;d12;s9;s10s11;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:3.0028,-1.2636,0;7.2858,2.2406,0;7.7909,1.3775,0;6.2857,2.2405,0;7.2909,.5055,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;6.2858,.4965,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;3.3117,-2.2146,0;4.2858,.5024,0;4.2857,2.2344,0;5.7884,-.371,0;2.6938,1.3169,0;7.5345,2.6744,0;8.2909,1.3798,0;6.0351,2.6731,0;7.5435,.074,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;4.5358,.0694,0;
Duplicates	DB07217
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07217.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07217.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07217.sdf