CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15307_p0 (12374)

Formula C₁₈H₁₄FN₅OS

MW 367.4

InChIKey VLLFGVHGKLDDLW-VDDAFCAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.34398

PSA 129.46

MR 101.923

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.89474

PM7_Total_Energy_ev -4266.90721

PM7_Electronic_Energy_ev -30762.52125

PM7_Dipole_Debye 0.65913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -1.887

PM7_COSMO_Area_square_ang 363.4

PM7_COSMO_Volue_cubic_ang 412.84

PM7_Electron_Affinity_ev 1.887

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 6.724

PM7_Global_Hardness_ev 3.362

PM7_Global_Softness_ev 0.297441998810232

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -0.8405

PM7_Electrophilicity_ev 4.097561124330755

OPENEYE_Name ~{N}-[3-[(4~{S})-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluoro-phenyl]-5-cyano-pyridine-2-carboxamide

SMILES C(#N)c1ccc(nc1)C(=O)Nc2ccc(c(c2)C3(C=CSC(=N3)N)C)F

Canonical_SMILES N#Cc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@]1(C)C=CSC(=N1)N)F

InChI 1/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/f/h23H,21H2

InChI_3D 1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1

AuxInfo 1/1/N:18,2,3,4,5,13,14,6,1,7,8,10,9,11,12,16,15,17,25,19,22,20,23,21,24,26/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHH/rB:;;d3;d2;;;s1s2d7;s6;s3d6;s4d9;s5;;d13;;s12;s9s13;s17;t1;s7d12;d15s17;s15;s10s16;d16;s11;s14s15;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s22;s22;s23;/rC:1.7328,-.0038,0;;-4.3302,1.49,0;-5.2022,1.99,0;-.8675,.4975,0;-3.4671,2.9951,0;.8675,1.5027,0;.8675,.4975,0;-4.3391,3.4951,0;-3.467,1.995,0;-5.2111,2.9951,0;-.8675,1.5027,0;-4.6848,6.1835,0;-4.0394,6.9541,0;-2.7092,5.8402,0;-1.735,2.0001,0;-4.3391,5.2451,0;-6.0619,4.9379,0;2.5981,-.505,0;0,2.0104,0;-3.3546,5.0695,0;-1.7247,5.6646,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-6.0786,3.4925,0;-3.0483,6.7864,0;0,-.5,0;-4.328,.99,0;-5.6337,1.7374,0;-1.3001,.2469,0;-3.0345,3.2457,0;1.3012,1.7514,0;-5.1774,6.2691,0;-4.2122,7.4233,0;-5.9741,4.4456,0;-6.1497,5.4301,0;-6.5542,4.8501,0;-1.4026,6.047,0;-1.5547,5.1944,0;-2.5981,.9976,0;

Duplicates DB15307_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15307_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15307_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15307_p0.sdf

Formula	C₁₈H₁₄FN₅OS
MW	367.4
InChIKey	VLLFGVHGKLDDLW-VDDAFCAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.34398
PSA	129.46
MR	101.923
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.89474
PM7_Total_Energy_ev	-4266.90721
PM7_Electronic_Energy_ev	-30762.52125
PM7_Dipole_Debye	0.65913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-1.887
PM7_COSMO_Area_square_ang	363.4
PM7_COSMO_Volue_cubic_ang	412.84
PM7_Electron_Affinity_ev	1.887
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	6.724
PM7_Global_Hardness_ev	3.362
PM7_Global_Softness_ev	0.297441998810232
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-0.8405
PM7_Electrophilicity_ev	4.097561124330755
OPENEYE_Name	~{N}-[3-[(4~{S})-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluoro-phenyl]-5-cyano-pyridine-2-carboxamide
SMILES	C(#N)c1ccc(nc1)C(=O)Nc2ccc(c(c2)C3(C=CSC(=N3)N)C)F
Canonical_SMILES	N#Cc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@]1(C)C=CSC(=N1)N)F
InChI	1/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/f/h23H,21H2
InChI_3D	1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
AuxInfo	1/1/N:18,2,3,4,5,13,14,6,1,7,8,10,9,11,12,16,15,17,25,19,22,20,23,21,24,26/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHH/rB:;;d3;d2;;;s1s2d7;s6;s3d6;s4d9;s5;;d13;;s12;s9s13;s17;t1;s7d12;d15s17;s15;s10s16;d16;s11;s14s15;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s22;s22;s23;/rC:1.7328,-.0038,0;;-4.3302,1.49,0;-5.2022,1.99,0;-.8675,.4975,0;-3.4671,2.9951,0;.8675,1.5027,0;.8675,.4975,0;-4.3391,3.4951,0;-3.467,1.995,0;-5.2111,2.9951,0;-.8675,1.5027,0;-4.6848,6.1835,0;-4.0394,6.9541,0;-2.7092,5.8402,0;-1.735,2.0001,0;-4.3391,5.2451,0;-6.0619,4.9379,0;2.5981,-.505,0;0,2.0104,0;-3.3546,5.0695,0;-1.7247,5.6646,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-6.0786,3.4925,0;-3.0483,6.7864,0;0,-.5,0;-4.328,.99,0;-5.6337,1.7374,0;-1.3001,.2469,0;-3.0345,3.2457,0;1.3012,1.7514,0;-5.1774,6.2691,0;-4.2122,7.4233,0;-5.9741,4.4456,0;-6.1497,5.4301,0;-6.5542,4.8501,0;-1.4026,6.047,0;-1.5547,5.1944,0;-2.5981,.9976,0;
Duplicates	DB15307_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15307_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15307_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15307_p0.sdf