CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07325_t1 (6746)

Formula C₁₇H₁₉N₅O₄S

MW 389.43

InChIKey HAPITPYCFZVINL-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 3.164

PSA 145.01

MR 99.3931

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.54967

PM7_Total_Energy_ev -4632.7093

PM7_Electronic_Energy_ev -38107.262

PM7_Dipole_Debye 8.37835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 346.87

PM7_COSMO_Volue_cubic_ang 445.95

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 3.022088871004829

OPENEYE_Name ~{N}-[(2-amino-6-methyl-pyrimidin-4-yl)methyl]-3-[(~{E})-[(3~{S})-2-oxotetrahydrofuran-3-yl]methyleneamino]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)NCc2cc(nc(n2)N)C)N=CC3C(=O)OCC3

Canonical_SMILES O=C1OCC[C@H]1/C=N/c1cccc(c1)S(=O)(=O)NCc1cc(C)nc(n1)N

InChI 1/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,12,20H,5-6,10H2,1H3,(H2,18,21,22)/f/h18H2

InChI_3D 1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,12,20H,5-6,10H2,1H3,(H2,18,21,22)/b19-9+/t12-/m0/s1

AuxInfo 1/1/N:16,1,2,3,14,15,5,4,13,17,8,11,6,9,7,12,10,20,21,22,18,19,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:27.6/rA:46cCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;s11;s11;s11;s14;s8;s9;s8d10;d9s10;s10;s6w13;s17;d12;;;s12s15;s7s22d24d25;s1;s2;s3;s4;s5;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s20;s22;/rC:3.4759,-5.0053,0;4.3405,-4.5028,0;2.6054,-4.5027,0;3.4729,-3.0002,0;;4.3434,-3.5028,0;2.5994,-3.4976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.0784,-1.5053,0;5.4925,-.695,0;5.2116,-2.004,0;7.0308,-1.1955,0;7.0329,-.194,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;5.2102,-3.004,0;.8674,-2.4976,0;4.4925,-.6957,0;1.2334,-3.8636,0;2.2334,-2.1316,0;6.0775,.1166,0;1.7334,-2.9976,0;3.4766,-5.5053,0;4.7735,-4.7528,0;2.1731,-4.754,0;3.4744,-2.5002,0;-.4327,-.2506,0;6.2815,-1.9622,0;4.779,-1.7534,0;7.5281,-1.1439,0;7.1345,-1.6847,0;7.1372,.295,0;7.5301,-.2469,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.3674,-1.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;.4344,-2.7476,0;

Duplicates DB07325_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07325_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07325_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07325_t1.sdf

Formula	C₁₇H₁₉N₅O₄S
MW	389.43
InChIKey	HAPITPYCFZVINL-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	3.164
PSA	145.01
MR	99.3931
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.54967
PM7_Total_Energy_ev	-4632.7093
PM7_Electronic_Energy_ev	-38107.262
PM7_Dipole_Debye	8.37835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	346.87
PM7_COSMO_Volue_cubic_ang	445.95
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	3.022088871004829
OPENEYE_Name	~{N}-[(2-amino-6-methyl-pyrimidin-4-yl)methyl]-3-[(~{E})-[(3~{S})-2-oxotetrahydrofuran-3-yl]methyleneamino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)NCc2cc(nc(n2)N)C)N=CC3C(=O)OCC3
Canonical_SMILES	O=C1OCC[C@H]1/C=N/c1cccc(c1)S(=O)(=O)NCc1cc(C)nc(n1)N
InChI	1/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,12,20H,5-6,10H2,1H3,(H2,18,21,22)/f/h18H2
InChI_3D	1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,12,20H,5-6,10H2,1H3,(H2,18,21,22)/b19-9+/t12-/m0/s1
AuxInfo	1/1/N:16,1,2,3,14,15,5,4,13,17,8,11,6,9,7,12,10,20,21,22,18,19,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:27.6/rA:46cCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;s11;s11;s11;s14;s8;s9;s8d10;d9s10;s10;s6w13;s17;d12;;;s12s15;s7s22d24d25;s1;s2;s3;s4;s5;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s20;s22;/rC:3.4759,-5.0053,0;4.3405,-4.5028,0;2.6054,-4.5027,0;3.4729,-3.0002,0;;4.3434,-3.5028,0;2.5994,-3.4976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.0784,-1.5053,0;5.4925,-.695,0;5.2116,-2.004,0;7.0308,-1.1955,0;7.0329,-.194,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;5.2102,-3.004,0;.8674,-2.4976,0;4.4925,-.6957,0;1.2334,-3.8636,0;2.2334,-2.1316,0;6.0775,.1166,0;1.7334,-2.9976,0;3.4766,-5.5053,0;4.7735,-4.7528,0;2.1731,-4.754,0;3.4744,-2.5002,0;-.4327,-.2506,0;6.2815,-1.9622,0;4.779,-1.7534,0;7.5281,-1.1439,0;7.1345,-1.6847,0;7.1372,.295,0;7.5301,-.2469,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.3674,-1.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;.4344,-2.7476,0;
Duplicates	DB07325_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07325_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07325_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07325_t1.sdf