CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15105_p0 (12240)

Formula C₁₈H₁₉F₂N₅O₃S₂

MW 455.5

InChIKey ZLZUHACSRMOLLV-VDDAFCAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 3.2825

PSA 165.26

MR 113.382

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.95065

PM7_Total_Energy_ev -5568.30971

PM7_Electronic_Energy_ev -42712.53779

PM7_Dipole_Debye 4.08608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -1.266

PM7_COSMO_Area_square_ang 416.67

PM7_COSMO_Volue_cubic_ang 480.96

PM7_Electron_Affinity_ev 1.266

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 3.3365630897816123

OPENEYE_Name ~{N}-[2-[(4~{a}~{R},6~{S},8~{a}~{R})-2-amino-6-methyl-4~{a},5,6,8-tetrahydro-4~{H}-pyrano[3,4-d][1,3]thiazin-8~{a}-yl]thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide

SMILES c1cc(ncc1OC(F)F)C(=O)Nc2csc(n2)C34COC(CC3CSC(=N4)N)C

Canonical_SMILES FC(Oc1ccc(nc1)C(=O)Nc1csc(n1)[C@@]12CO[C@H](C[C@H]2CSC(=N1)N)C)F

InChI 1/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/f/h23H,21H2

InChI_3D 1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1

AuxInfo 1/1/N:17,1,2,11,3,13,4,12,15,14,5,6,7,10,8,18,9,16,27,28,22,19,23,20,21,24,25,26,29,30/E:(19,20)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNOOOFFSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;d4;;;s6;;;;s11s13;s11;s8s12s14;s15;;s3d6;s7d8;d9s16;s9;s7s10;d10;s12s15;s5s18;s18;s18;s4s8;s9s13;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s22;s22;s23;/rC:1.103,-6.5373,0;.5161,-5.7276,0;2.5108,-5.5231,0;-2.2398,-3.2926,0;2.0983,-6.4397,0;.9287,-4.811,0;-1.2397,-3.2951,0;-1.7396,-1.7522,0;-3.4748,-.0022,0;.3418,-4.0013,0;-.8736,1.5102,0;-.871,-.5011,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.0013,1.0057,0;-1.7377,-.0022,0;1.7223,.7029,0;3.6767,-7.1529,0;1.9281,-4.704,0;-.9305,-2.3426,0;-2.6069,-.5,0;-4.3401,-.5034,0;-.6528,-4.1047,0;.7495,-3.0882,0;;2.6816,-7.2519,0;3.7757,-8.1479,0;4.6718,-7.0538,0;-2.5523,-2.3425,0;-3.4748,1.0035,0;.8978,-6.9933,0;.0187,-5.7786,0;3.0084,-5.4743,0;-2.5334,-3.6973,0;-1.1965,1.892,0;-.5528,1.8937,0;-.5498,-.8843,0;-1.1923,-.8842,0;-2.929,1.8937,0;-2.2848,1.8937,0;-1.3051,.7551,0;.1697,1.4755,0;1.8088,1.1953,0;1.6358,.2104,0;2.2148,.6163,0;3.6271,-6.6553,0;-4.3394,-1.0034,0;-4.7735,-.254,0;-.8567,-4.5613,0;

Duplicates DB15105_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15105_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15105_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15105_p0.sdf

Formula	C₁₈H₁₉F₂N₅O₃S₂
MW	455.5
InChIKey	ZLZUHACSRMOLLV-VDDAFCAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	3.2825
PSA	165.26
MR	113.382
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.95065
PM7_Total_Energy_ev	-5568.30971
PM7_Electronic_Energy_ev	-42712.53779
PM7_Dipole_Debye	4.08608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-1.266
PM7_COSMO_Area_square_ang	416.67
PM7_COSMO_Volue_cubic_ang	480.96
PM7_Electron_Affinity_ev	1.266
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	3.3365630897816123
OPENEYE_Name	~{N}-[2-[(4~{a}~{R},6~{S},8~{a}~{R})-2-amino-6-methyl-4~{a},5,6,8-tetrahydro-4~{H}-pyrano[3,4-d][1,3]thiazin-8~{a}-yl]thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILES	c1cc(ncc1OC(F)F)C(=O)Nc2csc(n2)C34COC(CC3CSC(=N4)N)C
Canonical_SMILES	FC(Oc1ccc(nc1)C(=O)Nc1csc(n1)[C@@]12CO[C@H](C[C@H]2CSC(=N1)N)C)F
InChI	1/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/f/h23H,21H2
InChI_3D	1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1
AuxInfo	1/1/N:17,1,2,11,3,13,4,12,15,14,5,6,7,10,8,18,9,16,27,28,22,19,23,20,21,24,25,26,29,30/E:(19,20)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNOOOFFSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;d4;;;s6;;;;s11s13;s11;s8s12s14;s15;;s3d6;s7d8;d9s16;s9;s7s10;d10;s12s15;s5s18;s18;s18;s4s8;s9s13;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s22;s22;s23;/rC:1.103,-6.5373,0;.5161,-5.7276,0;2.5108,-5.5231,0;-2.2398,-3.2926,0;2.0983,-6.4397,0;.9287,-4.811,0;-1.2397,-3.2951,0;-1.7396,-1.7522,0;-3.4748,-.0022,0;.3418,-4.0013,0;-.8736,1.5102,0;-.871,-.5011,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.0013,1.0057,0;-1.7377,-.0022,0;1.7223,.7029,0;3.6767,-7.1529,0;1.9281,-4.704,0;-.9305,-2.3426,0;-2.6069,-.5,0;-4.3401,-.5034,0;-.6528,-4.1047,0;.7495,-3.0882,0;;2.6816,-7.2519,0;3.7757,-8.1479,0;4.6718,-7.0538,0;-2.5523,-2.3425,0;-3.4748,1.0035,0;.8978,-6.9933,0;.0187,-5.7786,0;3.0084,-5.4743,0;-2.5334,-3.6973,0;-1.1965,1.892,0;-.5528,1.8937,0;-.5498,-.8843,0;-1.1923,-.8842,0;-2.929,1.8937,0;-2.2848,1.8937,0;-1.3051,.7551,0;.1697,1.4755,0;1.8088,1.1953,0;1.6358,.2104,0;2.2148,.6163,0;3.6271,-6.6553,0;-4.3394,-1.0034,0;-4.7735,-.254,0;-.8567,-4.5613,0;
Duplicates	DB15105_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15105_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15105_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15105_p0.sdf