CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07325_t0 (6745)

Formula C₁₇H₁₉N₅O₄S

MW 389.43

InChIKey VCOKUBHAJVTVNG-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 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 3.2143

PSA 144.68

MR 99.0158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.88589

PM7_Total_Energy_ev -4632.97779

PM7_Electronic_Energy_ev -38031.24939

PM7_Dipole_Debye 9.51448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 347.79

PM7_COSMO_Volue_cubic_ang 441.05

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 2.971118721319608

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

SMILES c1cc(cc(c1)S(=O)(=O)NCc2cc(nc(n2)N)C)NC=C3C(=O)OCC3

Canonical_SMILES Cc1cc(CNS(=O)(=O)c2cccc(c2)N/C=C/2CCOC2=O)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/h2-4,7-9,19-20H,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/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+

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:46nCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;s11;w11;s11;s14;s8;s9;s8d10;d9s10;s10;s6s13;s17;d12;;;s12s15;s7s22d24d25;s1;s2;s3;s4;s5;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;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;6.1856,-.5111,0;5.2116,-2.004,0;6.9932,-1.9128,0;7.6653,-1.1702,0;-.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;5.4423,.1578,0;1.2334,-3.8636,0;2.2334,-2.1316,0;7.1635,-.2999,0;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;4.779,-1.7534,0;7.3972,-2.2074,0;6.7428,-2.3455,0;8.0702,-.8768,0;7.9992,-1.5424,0;-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;5.6428,-3.2547,0;.4344,-2.7476,0;

Duplicates DB07325_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07325_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07325_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07325_t0.sdf

Formula	C₁₇H₁₉N₅O₄S
MW	389.43
InChIKey	VCOKUBHAJVTVNG-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	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	3.2143
PSA	144.68
MR	99.0158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.88589
PM7_Total_Energy_ev	-4632.97779
PM7_Electronic_Energy_ev	-38031.24939
PM7_Dipole_Debye	9.51448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	347.79
PM7_COSMO_Volue_cubic_ang	441.05
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	2.971118721319608
OPENEYE_Name	~{N}-[(2-amino-6-methyl-pyrimidin-4-yl)methyl]-3-[[(~{E})-(2-oxotetrahydrofuran-3-ylidene)methyl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)NCc2cc(nc(n2)N)C)NC=C3C(=O)OCC3
Canonical_SMILES	Cc1cc(CNS(=O)(=O)c2cccc(c2)N/C=C/2CCOC2=O)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/h2-4,7-9,19-20H,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/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+
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:46nCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;s11;w11;s11;s14;s8;s9;s8d10;d9s10;s10;s6s13;s17;d12;;;s12s15;s7s22d24d25;s1;s2;s3;s4;s5;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;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;6.1856,-.5111,0;5.2116,-2.004,0;6.9932,-1.9128,0;7.6653,-1.1702,0;-.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;5.4423,.1578,0;1.2334,-3.8636,0;2.2334,-2.1316,0;7.1635,-.2999,0;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;4.779,-1.7534,0;7.3972,-2.2074,0;6.7428,-2.3455,0;8.0702,-.8768,0;7.9992,-1.5424,0;-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;5.6428,-3.2547,0;.4344,-2.7476,0;
Duplicates	DB07325_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07325_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07325_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07325_t0.sdf