CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07121_p7 (6489)

Formula C₁₇H₂₄N₃O₅S₂

MW 414.51

InChIKey AANXPIMDONQTQF-ZDWQJZJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.1104

PSA 157.26

MR 107.475

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.22226

PM7_Total_Energy_ev -4790.62499

PM7_Electronic_Energy_ev -38594.01187

PM7_Dipole_Debye 46.54106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.731

PM7_LUMO_Energy_ev -4.454

PM7_COSMO_Area_square_ang 397.05

PM7_COSMO_Volue_cubic_ang 468.12

PM7_Electron_Affinity_ev 4.454

PM7_Ionization_Energy_ev 9.731

PM7_Energy_Gap_ev 5.277

PM7_Global_Hardness_ev 2.6385

PM7_Global_Softness_ev 0.37900322152738297

PM7_Chemical_Potential_ev -7.0925

PM7_Electronigativity_ev 7.0925

PM7_Back_Donation_Energy_ev -0.659625

PM7_Electrophilicity_ev 9.532604936516961

OPENEYE_Name 4-[4-[(3~{S},4~{R})-3-(hydroxycarbamoyl)-2,2-dimethyl-thiomorpholin-4-yl]sulfonylphenoxy]but-2-ynylammonium

SMILES C(#CCOc1ccc(cc1)S(=O)(=O)N2CCSC(C2C(=O)NO)(C)C)C[NH3+]

Canonical_SMILES [NH3+]CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC([C@@H]1C(=O)NO)(C)C

InChI 1/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/p+1/fC17H24N3O5S2/h18-19H/q+1

InChI_3D 1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/p+1/t15-/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,16,10,17,11,7,8,12,9,13,19,20,18,21,24,22,23,25,26,27/E:(1,2)(5,6)(7,8)(23,24)/F:m/E:m/CRV:27.6/rA:51cCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s9;s12;s13;s13;s1;s2;s10s12;s16;s9;d9;;;s20;s7s17;s11s13;s8s18d22d23;s3;s4;s5;s6;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s24;s19;/rC:3.4656,-7.0079,0;2.5996,-6.5079,0;0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;.8675,-4.5079,0;.8675,-2.4975,0;3.4587,.3022,0;;0,1.0052,0;1.735,0,0;1.735,1.0052,0;2.34,2.6473,0;2.7195,.8296,0;4.3316,-7.5079,0;1.7335,-6.0079,0;.8675,-.4975,0;5.1976,-8.0079,0;4.1008,-.4644,0;3.8016,1.2416,0;-.1325,-1.4975,0;1.8675,-1.4975,0;5.0857,-.2918,0;.8675,-5.5079,0;.8675,1.5129,0;.8675,-1.4975,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;2.8073,1.3218,0;2.6317,.3374,0;3.2117,.7418,0;4.5816,-7.0749,0;4.0816,-7.9409,0;1.9835,-5.5749,0;1.4835,-6.4409,0;5.4476,-7.5749,0;4.9476,-8.4409,0;3.9293,-.9341,0;5.4068,-.6751,0;5.6306,-8.2579,0;

Duplicates DB07121_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07121_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07121_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07121_p7.sdf

Formula	C₁₇H₂₄N₃O₅S₂
MW	414.51
InChIKey	AANXPIMDONQTQF-ZDWQJZJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.1104
PSA	157.26
MR	107.475
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.22226
PM7_Total_Energy_ev	-4790.62499
PM7_Electronic_Energy_ev	-38594.01187
PM7_Dipole_Debye	46.54106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.731
PM7_LUMO_Energy_ev	-4.454
PM7_COSMO_Area_square_ang	397.05
PM7_COSMO_Volue_cubic_ang	468.12
PM7_Electron_Affinity_ev	4.454
PM7_Ionization_Energy_ev	9.731
PM7_Energy_Gap_ev	5.277
PM7_Global_Hardness_ev	2.6385
PM7_Global_Softness_ev	0.37900322152738297
PM7_Chemical_Potential_ev	-7.0925
PM7_Electronigativity_ev	7.0925
PM7_Back_Donation_Energy_ev	-0.659625
PM7_Electrophilicity_ev	9.532604936516961
OPENEYE_Name	4-[4-[(3~{S},4~{R})-3-(hydroxycarbamoyl)-2,2-dimethyl-thiomorpholin-4-yl]sulfonylphenoxy]but-2-ynylammonium
SMILES	C(#CCOc1ccc(cc1)S(=O)(=O)N2CCSC(C2C(=O)NO)(C)C)C[NH3+]
Canonical_SMILES	[NH3+]CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC([C@@H]1C(=O)NO)(C)C
InChI	1/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/p+1/fC17H24N3O5S2/h18-19H/q+1
InChI_3D	1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/p+1/t15-/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,16,10,17,11,7,8,12,9,13,19,20,18,21,24,22,23,25,26,27/E:(1,2)(5,6)(7,8)(23,24)/F:m/E:m/CRV:27.6/rA:51cCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s9;s12;s13;s13;s1;s2;s10s12;s16;s9;d9;;;s20;s7s17;s11s13;s8s18d22d23;s3;s4;s5;s6;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s24;s19;/rC:3.4656,-7.0079,0;2.5996,-6.5079,0;0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;.8675,-4.5079,0;.8675,-2.4975,0;3.4587,.3022,0;;0,1.0052,0;1.735,0,0;1.735,1.0052,0;2.34,2.6473,0;2.7195,.8296,0;4.3316,-7.5079,0;1.7335,-6.0079,0;.8675,-.4975,0;5.1976,-8.0079,0;4.1008,-.4644,0;3.8016,1.2416,0;-.1325,-1.4975,0;1.8675,-1.4975,0;5.0857,-.2918,0;.8675,-5.5079,0;.8675,1.5129,0;.8675,-1.4975,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;2.8073,1.3218,0;2.6317,.3374,0;3.2117,.7418,0;4.5816,-7.0749,0;4.0816,-7.9409,0;1.9835,-5.5749,0;1.4835,-6.4409,0;5.4476,-7.5749,0;4.9476,-8.4409,0;3.9293,-.9341,0;5.4068,-.6751,0;5.6306,-8.2579,0;
Duplicates	DB07121_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07121_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07121_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07121_p7.sdf