CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08273_t0 (7851)

Formula C₁₄H₁₆IN₂O₆

MW 435.19

InChIKey LKGGMBQFWIIXJM-YGCRQMPVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 3.0142

PSA 136.29

MR 91.812

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.47585

PM7_Total_Energy_ev -4302.48598

PM7_Electronic_Energy_ev -29517.43606

PM7_Dipole_Debye 19.06052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.655

PM7_LUMO_Energy_ev 0.611

PM7_COSMO_Area_square_ang 342.45

PM7_COSMO_Volue_cubic_ang 411.48

PM7_Electron_Affinity_ev -0.611

PM7_Ionization_Energy_ev 4.655

PM7_Energy_Gap_ev 5.266

PM7_Global_Hardness_ev 2.633

PM7_Global_Softness_ev 0.379794910748196

PM7_Chemical_Potential_ev -2.022

PM7_Electronigativity_ev 2.022

PM7_Back_Donation_Energy_ev -0.65825

PM7_Electrophilicity_ev 0.7763927079377136

OPENEYE_Name 6-[[2-(4-hydroxy-3-iodo-5-nitro-phenyl)acetyl]amino]hexanoate

SMILES c1c(cc(c(c1[N+](=O)[O-])O)I)CC(=O)NCCCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCCCNC(=O)Cc1cc(I)c(c(c1)[N](=O)O)O

InChI 1/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)/p-1/fC14H16IN2O6/h16H/q-1

InChI_3D 1S/C14H18IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)(H,22,23)

AuxInfo 1/1/N:12,11,13,10,14,2,1,9,3,6,4,7,8,5,23,15,16,19,17,20,22,18,21/E:(19,20)(22,23)/F:m/E:m/CRV:17.5/rA:39nCCCCCCCCCCCCCCNN+O-O-OOOOIHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;s3s7;s8;s10;s11;s12;s13;s7s14;s4;s8;s16;d7;d8;d16;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s22;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-2.5981,-.505,0;-7.7884,-4.5125,0;-1.7328,-.0038,0;-6.9231,-4.0113,0;-6.0578,-3.51,0;-5.1925,-3.0088,0;-4.3272,-2.5075,0;-3.4619,-2.0063,0;-2.5966,-1.505,0;1.7328,-.0038,0;-7.787,-5.5125,0;2.5995,.495,0;-3.4648,-.0063,0;-8.6552,-4.0138,0;1.7313,-1.0038,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-7.1738,-3.5786,0;-6.6725,-4.4439,0;-6.3085,-3.0774,0;-5.8072,-3.9427,0;-5.4432,-2.5761,0;-4.9419,-3.4414,0;-4.5779,-2.0749,0;-4.0766,-2.9402,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-2.1633,-1.7544,0;1.7365,2.5001,0;

Duplicates DB08273_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08273_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08273_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08273_t0.sdf

Formula	C₁₄H₁₆IN₂O₆
MW	435.19
InChIKey	LKGGMBQFWIIXJM-YGCRQMPVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	3.0142
PSA	136.29
MR	91.812
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.47585
PM7_Total_Energy_ev	-4302.48598
PM7_Electronic_Energy_ev	-29517.43606
PM7_Dipole_Debye	19.06052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.655
PM7_LUMO_Energy_ev	0.611
PM7_COSMO_Area_square_ang	342.45
PM7_COSMO_Volue_cubic_ang	411.48
PM7_Electron_Affinity_ev	-0.611
PM7_Ionization_Energy_ev	4.655
PM7_Energy_Gap_ev	5.266
PM7_Global_Hardness_ev	2.633
PM7_Global_Softness_ev	0.379794910748196
PM7_Chemical_Potential_ev	-2.022
PM7_Electronigativity_ev	2.022
PM7_Back_Donation_Energy_ev	-0.65825
PM7_Electrophilicity_ev	0.7763927079377136
OPENEYE_Name	6-[[2-(4-hydroxy-3-iodo-5-nitro-phenyl)acetyl]amino]hexanoate
SMILES	c1c(cc(c(c1[N+](=O)[O-])O)I)CC(=O)NCCCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCCCNC(=O)Cc1cc(I)c(c(c1)[N](=O)O)O
InChI	1/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)/p-1/fC14H16IN2O6/h16H/q-1
InChI_3D	1S/C14H18IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)(H,22,23)
AuxInfo	1/1/N:12,11,13,10,14,2,1,9,3,6,4,7,8,5,23,15,16,19,17,20,22,18,21/E:(19,20)(22,23)/F:m/E:m/CRV:17.5/rA:39nCCCCCCCCCCCCCCNN+O-O-OOOOIHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;s3s7;s8;s10;s11;s12;s13;s7s14;s4;s8;s16;d7;d8;d16;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s22;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-2.5981,-.505,0;-7.7884,-4.5125,0;-1.7328,-.0038,0;-6.9231,-4.0113,0;-6.0578,-3.51,0;-5.1925,-3.0088,0;-4.3272,-2.5075,0;-3.4619,-2.0063,0;-2.5966,-1.505,0;1.7328,-.0038,0;-7.787,-5.5125,0;2.5995,.495,0;-3.4648,-.0063,0;-8.6552,-4.0138,0;1.7313,-1.0038,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-7.1738,-3.5786,0;-6.6725,-4.4439,0;-6.3085,-3.0774,0;-5.8072,-3.9427,0;-5.4432,-2.5761,0;-4.9419,-3.4414,0;-4.5779,-2.0749,0;-4.0766,-2.9402,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-2.1633,-1.7544,0;1.7365,2.5001,0;
Duplicates	DB08273_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08273_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08273_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08273_t0.sdf