CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12547_p0 (10314)

Formula C₁₈H₁₆F₂N₄O₂S

MW 390.41

InChIKey NIDRNVHMMDAAIK-VDDAFCAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 2.7242

PSA 114.9

MR 101.418

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.80911

PM7_Total_Energy_ev -4869.18217

PM7_Electronic_Energy_ev -36158.7102

PM7_Dipole_Debye 5.54087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 357.13

PM7_COSMO_Volue_cubic_ang 419.44

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 3.607272517706802

OPENEYE_Name ~{N}-[3-[(4~{a}~{S},7~{a}~{S})-2-amino-4,4~{a},5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7~{a}-yl]-4-fluoro-phenyl]-5-fluoro-pyridine-2-carboxamide

SMILES c1cc(c(cc1NC(=O)c2ccc(cn2)F)C34COCC3CSC(=N4)N)F

Canonical_SMILES Fc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]12COC[C@H]2CSC(=N1)N)F

InChI 1/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/f/h23H,21H2

InChI_3D 1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1

AuxInfo 1/1/N:3,1,2,4,5,6,14,16,15,17,9,8,7,10,11,13,12,18,25,26,21,19,22,20,23,24,27/F:m/rA:43cCCCCCCCCCCCCCCCCCCNNNNOOFFSHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s3d6;s2d7;s4;;s11;;;;s14s16;s7s15s17;s6d11;d12s18;s12;s8s13;d13;s14s15;s9;s10;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s21;s21;s22;/rC:2.1121,-3.7376,0;2.9283,-3.1508,0;-2.0495,-5.6538,0;-1.2375,-5.0701,0;1.0993,-2.3289,0;-1.0407,-7.0656,0;1.9154,-1.7421,0;1.2018,-3.3236,0;-1.9557,-6.6495,0;2.8341,-2.15,0;-.3225,-5.4862,0;;.4894,-4.9024,0;2.6938,1.3168,0;2.6938,-.3126,0;.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;-.2194,-6.486,0;.868,-.4979,0;-.8653,-.5012,0;.3898,-3.9074,0;1.401,-5.3137,0;3.2858,.5022,0;-2.7702,-7.2297,0;3.646,-1.5663,0;0,1.0058,0;2.1612,-4.2351,0;3.3834,-3.3577,0;-2.5046,-5.4469,0;-1.2866,-4.5725,0;.6432,-2.1239,0;-.9938,-7.5634,0;2.4905,1.7736,0;3.1268,1.5668,0;3.1268,-.5626,0;2.4904,-.7694,0;.5459,1.8961,0;1.1901,1.8961,0;1.3023,.7571,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.0659,-3.7018,0;

Duplicates DB12547_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12547_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12547_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12547_p0.sdf

Formula	C₁₈H₁₆F₂N₄O₂S
MW	390.41
InChIKey	NIDRNVHMMDAAIK-VDDAFCAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	2.7242
PSA	114.9
MR	101.418
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.80911
PM7_Total_Energy_ev	-4869.18217
PM7_Electronic_Energy_ev	-36158.7102
PM7_Dipole_Debye	5.54087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	357.13
PM7_COSMO_Volue_cubic_ang	419.44
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	3.607272517706802
OPENEYE_Name	~{N}-[3-[(4~{a}~{S},7~{a}~{S})-2-amino-4,4~{a},5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7~{a}-yl]-4-fluoro-phenyl]-5-fluoro-pyridine-2-carboxamide
SMILES	c1cc(c(cc1NC(=O)c2ccc(cn2)F)C34COCC3CSC(=N4)N)F
Canonical_SMILES	Fc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]12COC[C@H]2CSC(=N1)N)F
InChI	1/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/f/h23H,21H2
InChI_3D	1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
AuxInfo	1/1/N:3,1,2,4,5,6,14,16,15,17,9,8,7,10,11,13,12,18,25,26,21,19,22,20,23,24,27/F:m/rA:43cCCCCCCCCCCCCCCCCCCNNNNOOFFSHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s3d6;s2d7;s4;;s11;;;;s14s16;s7s15s17;s6d11;d12s18;s12;s8s13;d13;s14s15;s9;s10;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s21;s21;s22;/rC:2.1121,-3.7376,0;2.9283,-3.1508,0;-2.0495,-5.6538,0;-1.2375,-5.0701,0;1.0993,-2.3289,0;-1.0407,-7.0656,0;1.9154,-1.7421,0;1.2018,-3.3236,0;-1.9557,-6.6495,0;2.8341,-2.15,0;-.3225,-5.4862,0;;.4894,-4.9024,0;2.6938,1.3168,0;2.6938,-.3126,0;.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;-.2194,-6.486,0;.868,-.4979,0;-.8653,-.5012,0;.3898,-3.9074,0;1.401,-5.3137,0;3.2858,.5022,0;-2.7702,-7.2297,0;3.646,-1.5663,0;0,1.0058,0;2.1612,-4.2351,0;3.3834,-3.3577,0;-2.5046,-5.4469,0;-1.2866,-4.5725,0;.6432,-2.1239,0;-.9938,-7.5634,0;2.4905,1.7736,0;3.1268,1.5668,0;3.1268,-.5626,0;2.4904,-.7694,0;.5459,1.8961,0;1.1901,1.8961,0;1.3023,.7571,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.0659,-3.7018,0;
Duplicates	DB12547_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12547_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12547_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12547_p0.sdf