CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13379_m1 (11121)

Formula C₉H₆INO₄S

MW 351.12

InChIKey ZBJWWKFMHOAPNS-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 2.8725

PSA 95.87

MR 66.3418

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.32122

PM7_Total_Energy_ev -2952.9687

PM7_Electronic_Energy_ev -16639.58568

PM7_Dipole_Debye 2.55958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -1.753

PM7_COSMO_Area_square_ang 241.78

PM7_COSMO_Volue_cubic_ang 263.02

PM7_Electron_Affinity_ev 1.753

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 7.422

PM7_Global_Hardness_ev 3.711

PM7_Global_Softness_ev 0.2694691457828079

PM7_Chemical_Potential_ev -5.464

PM7_Electronigativity_ev 5.464

PM7_Back_Donation_Energy_ev -0.92775

PM7_Electrophilicity_ev 4.02254055510644

OPENEYE_Name 8-hydroxy-7-iodo-quinoline-5-sulfonic acid

SMILES c1cc2c(c(c(cc2S(=O)(=O)O)I)O)nc1

Canonical_SMILES Ic1cc(c2c(c1O)nccc2)S(=O)(=O)O

InChI 1/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)/f/h13H

InChI_3D 1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)

AuxInfo 1/1/N:1,2,4,3,5,9,8,6,7,16,10,13,11,12,14,15/E:(13,14,15)/F:1,2,4,3,5,9,8,6,7,16,10,13,14,11,12,15/E:(14,15)/CRV:16.6/rA:22nCCCCCCCCCNOOOOSIHHHHHH/rB:d1;;s1;s2;d5;s6;d3s5;s3d7;d4s6;;;s7;;s8d11d12s14;s9;s1;s2;s3;s4;s13;s14;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;0,1.0089,0;2.6125,1.5125,0;1.8726,-2.2482,0;-.1274,-2.2504,0;.8707,2.5185,0;.8736,-3.2493,0;.8726,-2.2493,0;-.8675,1.5063,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;.4377,2.7685,0;1.3069,-3.4988,0;

Duplicates DB13379_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13379_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13379_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13379_m1.sdf

Formula	C₉H₆INO₄S
MW	351.12
InChIKey	ZBJWWKFMHOAPNS-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	2.8725
PSA	95.87
MR	66.3418
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.32122
PM7_Total_Energy_ev	-2952.9687
PM7_Electronic_Energy_ev	-16639.58568
PM7_Dipole_Debye	2.55958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-1.753
PM7_COSMO_Area_square_ang	241.78
PM7_COSMO_Volue_cubic_ang	263.02
PM7_Electron_Affinity_ev	1.753
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	7.422
PM7_Global_Hardness_ev	3.711
PM7_Global_Softness_ev	0.2694691457828079
PM7_Chemical_Potential_ev	-5.464
PM7_Electronigativity_ev	5.464
PM7_Back_Donation_Energy_ev	-0.92775
PM7_Electrophilicity_ev	4.02254055510644
OPENEYE_Name	8-hydroxy-7-iodo-quinoline-5-sulfonic acid
SMILES	c1cc2c(c(c(cc2S(=O)(=O)O)I)O)nc1
Canonical_SMILES	Ic1cc(c2c(c1O)nccc2)S(=O)(=O)O
InChI	1/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)/f/h13H
InChI_3D	1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)
AuxInfo	1/1/N:1,2,4,3,5,9,8,6,7,16,10,13,11,12,14,15/E:(13,14,15)/F:1,2,4,3,5,9,8,6,7,16,10,13,14,11,12,15/E:(14,15)/CRV:16.6/rA:22nCCCCCCCCCNOOOOSIHHHHHH/rB:d1;;s1;s2;d5;s6;d3s5;s3d7;d4s6;;;s7;;s8d11d12s14;s9;s1;s2;s3;s4;s13;s14;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;0,1.0089,0;2.6125,1.5125,0;1.8726,-2.2482,0;-.1274,-2.2504,0;.8707,2.5185,0;.8736,-3.2493,0;.8726,-2.2493,0;-.8675,1.5063,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;.4377,2.7685,0;1.3069,-3.4988,0;
Duplicates	DB13379_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13379_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13379_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13379_m1.sdf