CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15391_p0 (12432)

Formula C₁₉H₁₈F₃N₅O₂S

MW 437.44

InChIKey AACUJFVOHGRMTR-LPDQZMHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 3.3062

PSA 127.79

MR 109.13

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.37889

PM7_Total_Energy_ev -5670.95123

PM7_Electronic_Energy_ev -43158.99503

PM7_Dipole_Debye 3.59153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -2.102

PM7_COSMO_Area_square_ang 396.22

PM7_COSMO_Volue_cubic_ang 463.91

PM7_Electron_Affinity_ev 2.102

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 6.892

PM7_Global_Hardness_ev 3.446

PM7_Global_Softness_ev 0.2901915264074289

PM7_Chemical_Potential_ev -5.548

PM7_Electronigativity_ev 5.548

PM7_Back_Donation_Energy_ev -0.8615

PM7_Electrophilicity_ev 4.466091700522345

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

SMILES c1cc(c(cc1NC(=O)c2cnc(cn2)C(F)F)C34COC(C3CSC(=N4)N)C)F

Canonical_SMILES C[C@H]1OC[C@]2([C@@H]1CSC(=N2)N)c1cc(ccc1F)NC(=O)c1cnc(cn1)C(F)F

InChI 1/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/f/h26H,23H2

InChI_3D 1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1

AuxInfo 1/1/N:18,1,2,3,5,4,14,13,16,7,6,15,8,10,9,19,12,11,17,27,28,29,23,21,20,24,22,25,26,30/E:(21,22)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNOOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4;s5;;s9;;;s14;s15;s6s13s15;s16;s10;d5s9;s4d10;d11s17;s11;s7s12;d12;s13s16;s8;s19;s19;s11s14;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s23;s23;s24;/rC:2.1121,-3.7376,0;2.9283,-3.1508,0;1.0993,-2.3289,0;-.2238,-6.4864,0;-2.0489,-5.6566,0;1.9154,-1.7421,0;1.2018,-3.3236,0;2.8341,-2.15,0;-.3225,-5.4862,0;-1.9502,-6.6568,0;;.4894,-4.9024,0;2.6938,-.3126,0;.868,1.5137,0;1.736,1.0058,0;2.6938,1.3168,0;1.736,-.0013,0;3.5598,1.8168,0;-2.7646,-7.2371,0;-1.2346,-5.0762,0;-1.0371,-7.0767,0;.868,-.4979,0;-.8653,-.5012,0;.3898,-3.9074,0;1.401,-5.3137,0;3.2858,.5022,0;3.646,-1.5663,0;-2.1843,-8.0515,0;-3.3449,-6.4227,0;0,1.0058,0;2.1612,-4.2351,0;3.3834,-3.3577,0;.6432,-2.1239,0;.2323,-6.6914,0;-2.5041,-5.4497,0;3.1268,-.5626,0;2.4904,-.7694,0;.5459,1.8961,0;1.1901,1.8961,0;1.3023,.7571,0;2.4905,1.7736,0;3.3098,2.2498,0;3.8098,1.3838,0;3.9928,2.0668,0;-3.1718,-7.5273,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.0659,-3.7018,0;

Duplicates DB15391_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15391_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15391_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15391_p0.sdf

Formula	C₁₉H₁₈F₃N₅O₂S
MW	437.44
InChIKey	AACUJFVOHGRMTR-LPDQZMHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	3.3062
PSA	127.79
MR	109.13
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.37889
PM7_Total_Energy_ev	-5670.95123
PM7_Electronic_Energy_ev	-43158.99503
PM7_Dipole_Debye	3.59153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-2.102
PM7_COSMO_Area_square_ang	396.22
PM7_COSMO_Volue_cubic_ang	463.91
PM7_Electron_Affinity_ev	2.102
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	6.892
PM7_Global_Hardness_ev	3.446
PM7_Global_Softness_ev	0.2901915264074289
PM7_Chemical_Potential_ev	-5.548
PM7_Electronigativity_ev	5.548
PM7_Back_Donation_Energy_ev	-0.8615
PM7_Electrophilicity_ev	4.466091700522345
OPENEYE_Name	~{N}-[3-[(4~{a}~{S},5~{R},7~{a}~{S})-2-amino-5-methyl-4,4~{a},5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7~{a}-yl]-4-fluoro-phenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
SMILES	c1cc(c(cc1NC(=O)c2cnc(cn2)C(F)F)C34COC(C3CSC(=N4)N)C)F
Canonical_SMILES	C[C@H]1OC[C@]2([C@@H]1CSC(=N2)N)c1cc(ccc1F)NC(=O)c1cnc(cn1)C(F)F
InChI	1/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/f/h26H,23H2
InChI_3D	1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1
AuxInfo	1/1/N:18,1,2,3,5,4,14,13,16,7,6,15,8,10,9,19,12,11,17,27,28,29,23,21,20,24,22,25,26,30/E:(21,22)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNOOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4;s5;;s9;;;s14;s15;s6s13s15;s16;s10;d5s9;s4d10;d11s17;s11;s7s12;d12;s13s16;s8;s19;s19;s11s14;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s23;s23;s24;/rC:2.1121,-3.7376,0;2.9283,-3.1508,0;1.0993,-2.3289,0;-.2238,-6.4864,0;-2.0489,-5.6566,0;1.9154,-1.7421,0;1.2018,-3.3236,0;2.8341,-2.15,0;-.3225,-5.4862,0;-1.9502,-6.6568,0;;.4894,-4.9024,0;2.6938,-.3126,0;.868,1.5137,0;1.736,1.0058,0;2.6938,1.3168,0;1.736,-.0013,0;3.5598,1.8168,0;-2.7646,-7.2371,0;-1.2346,-5.0762,0;-1.0371,-7.0767,0;.868,-.4979,0;-.8653,-.5012,0;.3898,-3.9074,0;1.401,-5.3137,0;3.2858,.5022,0;3.646,-1.5663,0;-2.1843,-8.0515,0;-3.3449,-6.4227,0;0,1.0058,0;2.1612,-4.2351,0;3.3834,-3.3577,0;.6432,-2.1239,0;.2323,-6.6914,0;-2.5041,-5.4497,0;3.1268,-.5626,0;2.4904,-.7694,0;.5459,1.8961,0;1.1901,1.8961,0;1.3023,.7571,0;2.4905,1.7736,0;3.3098,2.2498,0;3.8098,1.3838,0;3.9928,2.0668,0;-3.1718,-7.5273,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.0659,-3.7018,0;
Duplicates	DB15391_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15391_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15391_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15391_p0.sdf