CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04341_p0 (4658)

Formula C₁₇H₂₂IN₃O₆S

MW 523.34

InChIKey AHWSFXKKIDTZBI-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 -227.03821

PM7_Total_Energy_ev -5117.05828

PM7_Electronic_Energy_ev -39793.19585

PM7_Dipole_Debye 1.45571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 426.65

PM7_COSMO_Volue_cubic_ang 513.13

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 2.4962227075551273

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[(3-iodophenyl)methylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(cc(c1)I)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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

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

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)/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:1,2,3,14,12,4,13,11,15,5,6,17,16,7,9,8,10,28,18,19,20,21,25,23,22,26,24,27/rA:50cCCCCCCCCCCCCCCCCCNNNOOOOOOSIHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;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;s25;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3312,.2245,0;5.194,-2.0088,0;6.9231,-4.0113,0;6.3362,3.6857,0;1.7328,-.0038,0;4.8325,1.0898,0;6.0578,-3.51,0;5.3337,1.9551,0;3.4634,-1.0063,0;4.3287,-1.5075,0;5.835,2.8204,0;6.7003,2.3192,0;5.1925,-3.0088,0;4.83,-.6422,0;3.3312,.226,0;6.0607,-1.51,0;7.7899,-3.5125,0;7.3362,3.6843,0;6.9217,-5.0113,0;5.8375,4.5525,0;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;1.4822,-.4364,0;1.9834,.4289,0;4.3998,1.3405,0;5.2651,.8392,0;6.3085,-3.0774,0;5.8072,-3.9427,0;4.9011,2.2058,0;5.7664,1.7045,0;3.714,-.5736,0;3.2128,-1.4389,0;4.0781,-1.9402,0;5.4023,3.0711,0;7.1337,2.5685,0;6.6996,1.8192,0;4.7592,-3.2581,0;5.33,-.6429,0;7.3543,-5.2619,0;6.0881,4.9851,0;

Duplicates DB04341_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04341_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04341_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04341_p0.sdf

Formula	C₁₇H₂₂IN₃O₆S
MW	523.34
InChIKey	AHWSFXKKIDTZBI-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	-227.03821
PM7_Total_Energy_ev	-5117.05828
PM7_Electronic_Energy_ev	-39793.19585
PM7_Dipole_Debye	1.45571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	426.65
PM7_COSMO_Volue_cubic_ang	513.13
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	2.4962227075551273
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[(3-iodophenyl)methylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(cc(c1)I)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1cccc(c1)I)CC[C@@H](C(=O)O)N
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)/f/h20-21,23,26H
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)/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:1,2,3,14,12,4,13,11,15,5,6,17,16,7,9,8,10,28,18,19,20,21,25,23,22,26,24,27/rA:50cCCCCCCCCCCCCCCCCCNNNOOOOOOSIHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;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;s25;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3312,.2245,0;5.194,-2.0088,0;6.9231,-4.0113,0;6.3362,3.6857,0;1.7328,-.0038,0;4.8325,1.0898,0;6.0578,-3.51,0;5.3337,1.9551,0;3.4634,-1.0063,0;4.3287,-1.5075,0;5.835,2.8204,0;6.7003,2.3192,0;5.1925,-3.0088,0;4.83,-.6422,0;3.3312,.226,0;6.0607,-1.51,0;7.7899,-3.5125,0;7.3362,3.6843,0;6.9217,-5.0113,0;5.8375,4.5525,0;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;1.4822,-.4364,0;1.9834,.4289,0;4.3998,1.3405,0;5.2651,.8392,0;6.3085,-3.0774,0;5.8072,-3.9427,0;4.9011,2.2058,0;5.7664,1.7045,0;3.714,-.5736,0;3.2128,-1.4389,0;4.0781,-1.9402,0;5.4023,3.0711,0;7.1337,2.5685,0;6.6996,1.8192,0;4.7592,-3.2581,0;5.33,-.6429,0;7.3543,-5.2619,0;6.0881,4.9851,0;
Duplicates	DB04341_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04341_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04341_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04341_p0.sdf