CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04341_p7 (4659)

Formula C₁₇H₂₁IN₃O₆S

MW 522.33

InChIKey AHWSFXKKIDTZBI-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 -246.94624

PM7_Total_Energy_ev -5104.61463

PM7_Electronic_Energy_ev -38387.46184

PM7_Dipole_Debye 15.10617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.389

PM7_LUMO_Energy_ev 1.515

PM7_COSMO_Area_square_ang 449.51

PM7_COSMO_Volue_cubic_ang 503.65

PM7_Electron_Affinity_ev -1.515

PM7_Ionization_Energy_ev 5.389

PM7_Energy_Gap_ev 6.904

PM7_Global_Hardness_ev 3.452

PM7_Global_Softness_ev 0.28968713789107764

PM7_Chemical_Potential_ev -1.937

PM7_Electronigativity_ev 1.937

PM7_Back_Donation_Energy_ev -0.863

PM7_Electrophilicity_ev 0.5434485805330244

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[(3-iodophenyl)methylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(cc(c1)I)CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSCc1cccc(c1)I)CC[C@@H](C(=O)O)[NH3+]

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

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

AuxInfo 1/1/N:1,2,3,14,12,4,13,11,15,5,6,17,16,7,9,8,10,28,18,19,20,21,23,25,22,24,26,27/E:(23,24)(26,27)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NNOOOOO-O-SIHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;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;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.8274,-2.3714,0;5.194,-2.0088,0;7.7913,-2.5125,0;.4584,-4.466,0;1.7328,-.0038,0;2.3262,-3.2367,0;6.926,-2.0113,0;1.8249,-4.102,0;3.4634,-1.0063,0;4.3287,-1.5075,0;1.3237,-4.9673,0;.8224,-5.8326,0;6.0607,-1.51,0;3.8274,-2.3728,0;2.3287,-1.5046,0;5.1925,-3.0088,0;7.7899,-3.5125,0;.4598,-3.466,0;8.6581,-2.0138,0;-.4084,-4.9648,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;1.8935,-2.986,0;2.7588,-3.4873,0;6.6754,-2.4439,0;7.1767,-1.5786,0;1.3923,-3.8513,0;2.2576,-4.3526,0;3.2128,-1.4389,0;3.714,-.5736,0;4.5793,-1.0749,0;1.7563,-5.2179,0;1.2551,-6.0832,0;.3898,-5.5819,0;6.0615,-1.01,0;4.0768,-2.8062,0;.5718,-6.2652,0;

Duplicates DB04341_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04341_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04341_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04341_p7.sdf

Formula	C₁₇H₂₁IN₃O₆S
MW	522.33
InChIKey	AHWSFXKKIDTZBI-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	-246.94624
PM7_Total_Energy_ev	-5104.61463
PM7_Electronic_Energy_ev	-38387.46184
PM7_Dipole_Debye	15.10617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.389
PM7_LUMO_Energy_ev	1.515
PM7_COSMO_Area_square_ang	449.51
PM7_COSMO_Volue_cubic_ang	503.65
PM7_Electron_Affinity_ev	-1.515
PM7_Ionization_Energy_ev	5.389
PM7_Energy_Gap_ev	6.904
PM7_Global_Hardness_ev	3.452
PM7_Global_Softness_ev	0.28968713789107764
PM7_Chemical_Potential_ev	-1.937
PM7_Electronigativity_ev	1.937
PM7_Back_Donation_Energy_ev	-0.863
PM7_Electrophilicity_ev	0.5434485805330244
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[(3-iodophenyl)methylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(cc(c1)I)CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1cccc(c1)I)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C17H22IN3O6S/c18-11-3-1-2-10(6-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)5-4-12(19)17(26)27/h1-3,6,12-13H,4-5,7-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-1/fC17H21IN3O6S/h19-21H/q-1
InChI_3D	1S/C17H22IN3O6S/c18-11-3-1-2-10(6-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)5-4-12(19)17(26)27/h1-3,6,12-13H,4-5,7-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p+1/t12-,13-/m0/s1
AuxInfo	1/1/N:1,2,3,14,12,4,13,11,15,5,6,17,16,7,9,8,10,28,18,19,20,21,23,25,22,24,26,27/E:(23,24)(26,27)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NNOOOOO-O-SIHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;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;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.8274,-2.3714,0;5.194,-2.0088,0;7.7913,-2.5125,0;.4584,-4.466,0;1.7328,-.0038,0;2.3262,-3.2367,0;6.926,-2.0113,0;1.8249,-4.102,0;3.4634,-1.0063,0;4.3287,-1.5075,0;1.3237,-4.9673,0;.8224,-5.8326,0;6.0607,-1.51,0;3.8274,-2.3728,0;2.3287,-1.5046,0;5.1925,-3.0088,0;7.7899,-3.5125,0;.4598,-3.466,0;8.6581,-2.0138,0;-.4084,-4.9648,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;1.8935,-2.986,0;2.7588,-3.4873,0;6.6754,-2.4439,0;7.1767,-1.5786,0;1.3923,-3.8513,0;2.2576,-4.3526,0;3.2128,-1.4389,0;3.714,-.5736,0;4.5793,-1.0749,0;1.7563,-5.2179,0;1.2551,-6.0832,0;.3898,-5.5819,0;6.0615,-1.01,0;4.0768,-2.8062,0;.5718,-6.2652,0;
Duplicates	DB04341_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04341_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04341_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04341_p7.sdf