CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03597_p0 (3877)

Formula C₁₇H₂₂IN₃O₆S

MW 523.34

InChIKey QFYJAEOZTBVJQM-YKIMTMHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.84

logP 1.8842

PSA 184.12

MR 112.04

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.64569

PM7_Total_Energy_ev -5117.09285

PM7_Electronic_Energy_ev -40443.79728

PM7_Dipole_Debye 3.22964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 413.83

PM7_COSMO_Volue_cubic_ang 512.72

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.6924626201923076

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[(2-iodophenyl)methylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(c(c1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)I

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

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)/f/h20-21,23,26H

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)/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:1,2,3,4,14,12,13,11,15,5,6,17,16,7,9,8,10,28,18,19,20,21,25,23,22,26,24,27/rA:50cCCCCCCCCCCCCCCCCCNNNOOOOOOSIHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3324,1.7604,0;5.205,3.9899,0;6.9429,5.9848,0;6.3221,-1.7096,0;1.735,2.0001,0;4.8298,.8929,0;6.0754,5.4874,0;5.3273,.0254,0;3.47,2.995,0;4.3375,3.4925,0;5.8247,-.8421,0;6.6922,-.3446,0;5.2079,4.9899,0;4.8349,2.625,0;3.3324,1.7634,0;6.0695,3.4874,0;7.8075,5.4822,0;7.3221,-1.7125,0;6.9459,6.9848,0;5.8196,-2.5741,0;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;1.4863,2.4339,0;1.9837,1.5664,0;4.3961,.6442,0;5.2636,1.1417,0;6.3242,5.0536,0;5.8267,5.9211,0;4.8935,-.2233,0;5.761,.2742,0;3.7187,2.5613,0;3.2213,3.4288,0;4.0888,3.9262,0;5.391,-1.0908,0;6.6937,.1554,0;7.1245,-.5959,0;4.7757,5.2412,0;5.3349,2.6235,0;7.3796,7.2335,0;6.0683,-3.0079,0;

Duplicates DB03597_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03597_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03597_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03597_p0.sdf

Formula	C₁₇H₂₂IN₃O₆S
MW	523.34
InChIKey	QFYJAEOZTBVJQM-YKIMTMHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.84
logP	1.8842
PSA	184.12
MR	112.04
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.64569
PM7_Total_Energy_ev	-5117.09285
PM7_Electronic_Energy_ev	-40443.79728
PM7_Dipole_Debye	3.22964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	413.83
PM7_COSMO_Volue_cubic_ang	512.72
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.6924626201923076
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[(2-iodophenyl)methylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(c(c1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)I
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)N
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)/f/h20-21,23,26H
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)/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:1,2,3,4,14,12,13,11,15,5,6,17,16,7,9,8,10,28,18,19,20,21,25,23,22,26,24,27/rA:50cCCCCCCCCCCCCCCCCCNNNOOOOOOSIHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3324,1.7604,0;5.205,3.9899,0;6.9429,5.9848,0;6.3221,-1.7096,0;1.735,2.0001,0;4.8298,.8929,0;6.0754,5.4874,0;5.3273,.0254,0;3.47,2.995,0;4.3375,3.4925,0;5.8247,-.8421,0;6.6922,-.3446,0;5.2079,4.9899,0;4.8349,2.625,0;3.3324,1.7634,0;6.0695,3.4874,0;7.8075,5.4822,0;7.3221,-1.7125,0;6.9459,6.9848,0;5.8196,-2.5741,0;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;1.4863,2.4339,0;1.9837,1.5664,0;4.3961,.6442,0;5.2636,1.1417,0;6.3242,5.0536,0;5.8267,5.9211,0;4.8935,-.2233,0;5.761,.2742,0;3.7187,2.5613,0;3.2213,3.4288,0;4.0888,3.9262,0;5.391,-1.0908,0;6.6937,.1554,0;7.1245,-.5959,0;4.7757,5.2412,0;5.3349,2.6235,0;7.3796,7.2335,0;6.0683,-3.0079,0;
Duplicates	DB03597_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03597_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03597_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03597_p0.sdf