CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03597_p7 (3878)

Formula C₁₇H₂₁IN₃O₆S

MW 522.33

InChIKey QFYJAEOZTBVJQM-IHJXKCGGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.42

logP 0.4671

PSA 185.74

MR 113.298

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.94509

PM7_Total_Energy_ev -5105.99576

PM7_Electronic_Energy_ev -41958.16076

PM7_Dipole_Debye 18.12578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.388

PM7_LUMO_Energy_ev 1.356

PM7_COSMO_Area_square_ang 384.45

PM7_COSMO_Volue_cubic_ang 496.33

PM7_Electron_Affinity_ev -1.356

PM7_Ionization_Energy_ev 6.388

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -2.516

PM7_Electronigativity_ev 2.516

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 0.8174400826446281

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[(2-iodophenyl)methylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(c(c1)CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])I

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C17H22IN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-1/fC17H21IN3O6S/h19-21H/q-1

InChI_3D 1S/C17H22IN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p+1/t12-,13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,14,12,13,11,15,5,6,17,16,7,9,8,10,28,18,19,20,21,23,25,22,24,26,27/E:(23,24)(26,27)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NNOOOOO-O-SIHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5;s7;s9;s12;;s8s15;s10s14;s17;s8s13;s7s16;d7;d8;d9;d10;s9;s10;s11s15;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.84,4.3629,0;5.205,3.9899,0;7.8045,4.4822,0;2.2152,7.4629,0;1.735,2.0001,0;2.3426,5.2304,0;6.937,3.9848,0;1.8452,6.0979,0;3.47,2.995,0;4.3375,3.4925,0;1.3477,6.9654,0;.8503,7.8329,0;6.0695,3.4874,0;3.84,4.36,0;2.3375,3.4984,0;5.2079,4.9899,0;7.8075,5.4822,0;3.0798,6.9603,0;8.6691,3.9797,0;2.2182,8.4628,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;1.9089,4.9817,0;2.7764,5.4791,0;6.6883,4.4186,0;7.1857,3.5511,0;1.4114,5.8492,0;2.2789,6.3466,0;3.2213,3.4288,0;3.7187,2.5613,0;4.5862,3.0587,0;.914,6.7167,0;.4165,7.5842,0;1.284,8.0816,0;6.0681,2.9874,0;4.0913,4.7922,0;.6016,8.2667,0;

Duplicates DB03597_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03597_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03597_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03597_p7.sdf

Formula	C₁₇H₂₁IN₃O₆S
MW	522.33
InChIKey	QFYJAEOZTBVJQM-IHJXKCGGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.42
logP	0.4671
PSA	185.74
MR	113.298
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.94509
PM7_Total_Energy_ev	-5105.99576
PM7_Electronic_Energy_ev	-41958.16076
PM7_Dipole_Debye	18.12578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.388
PM7_LUMO_Energy_ev	1.356
PM7_COSMO_Area_square_ang	384.45
PM7_COSMO_Volue_cubic_ang	496.33
PM7_Electron_Affinity_ev	-1.356
PM7_Ionization_Energy_ev	6.388
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-2.516
PM7_Electronigativity_ev	2.516
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	0.8174400826446281
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[(2-iodophenyl)methylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(c(c1)CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])I
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C17H22IN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-1/fC17H21IN3O6S/h19-21H/q-1
InChI_3D	1S/C17H22IN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p+1/t12-,13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,14,12,13,11,15,5,6,17,16,7,9,8,10,28,18,19,20,21,23,25,22,24,26,27/E:(23,24)(26,27)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NNOOOOO-O-SIHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5;s7;s9;s12;;s8s15;s10s14;s17;s8s13;s7s16;d7;d8;d9;d10;s9;s10;s11s15;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.84,4.3629,0;5.205,3.9899,0;7.8045,4.4822,0;2.2152,7.4629,0;1.735,2.0001,0;2.3426,5.2304,0;6.937,3.9848,0;1.8452,6.0979,0;3.47,2.995,0;4.3375,3.4925,0;1.3477,6.9654,0;.8503,7.8329,0;6.0695,3.4874,0;3.84,4.36,0;2.3375,3.4984,0;5.2079,4.9899,0;7.8075,5.4822,0;3.0798,6.9603,0;8.6691,3.9797,0;2.2182,8.4628,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;1.9089,4.9817,0;2.7764,5.4791,0;6.6883,4.4186,0;7.1857,3.5511,0;1.4114,5.8492,0;2.2789,6.3466,0;3.2213,3.4288,0;3.7187,2.5613,0;4.5862,3.0587,0;.914,6.7167,0;.4165,7.5842,0;1.284,8.0816,0;6.0681,2.9874,0;4.0913,4.7922,0;.6016,8.2667,0;
Duplicates	DB03597_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03597_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03597_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03597_p7.sdf