CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5950 (2576)

Formula C₉H₅I₂NO

MW 396.95

InChIKey UXZFQZANDVDGMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.1496

PSA 33.12

MR 69.2

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.42121

PM7_Total_Energy_ev -2099.90341

PM7_Electronic_Energy_ev -10886.80555

PM7_Dipole_Debye 1.55491

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -1.489

PM7_COSMO_Area_square_ang 228.29

PM7_COSMO_Volue_cubic_ang 246.3

PM7_Electron_Affinity_ev 1.489

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.174

PM7_Global_Hardness_ev 3.587

PM7_Global_Softness_ev 0.2787844995818233

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -0.89675

PM7_Electrophilicity_ev 3.591549484248676

OPENEYE_Name 5,7-diiodoquinolin-8-ol

SMILES c1cc2c(c(c(cc2I)I)O)nc1

Canonical_SMILES Ic1cc(I)c2c(c1O)nccc2

InChI 1/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

InChI_3D 1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

AuxInfo 1/0/N:1,2,4,3,5,8,9,6,7,12,13,10,11/rA:18nCCCCCCCCCNOIIHHHHH/rB:d1;;s1;s2;d5;s6;d3s5;s3d7;d4s6;s7;s8;s9;s1;s2;s3;s4;s11;/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;.8707,2.5185,0;.8718,-1.4993,0;-.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;

Duplicates ChEBI5950

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5950.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5950.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5950.sdf

Formula	C₉H₅I₂NO
MW	396.95
InChIKey	UXZFQZANDVDGMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.1496
PSA	33.12
MR	69.2
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.42121
PM7_Total_Energy_ev	-2099.90341
PM7_Electronic_Energy_ev	-10886.80555
PM7_Dipole_Debye	1.55491
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-1.489
PM7_COSMO_Area_square_ang	228.29
PM7_COSMO_Volue_cubic_ang	246.3
PM7_Electron_Affinity_ev	1.489
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.174
PM7_Global_Hardness_ev	3.587
PM7_Global_Softness_ev	0.2787844995818233
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-0.89675
PM7_Electrophilicity_ev	3.591549484248676
OPENEYE_Name	5,7-diiodoquinolin-8-ol
SMILES	c1cc2c(c(c(cc2I)I)O)nc1
Canonical_SMILES	Ic1cc(I)c2c(c1O)nccc2
InChI	1/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
InChI_3D	1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
AuxInfo	1/0/N:1,2,4,3,5,8,9,6,7,12,13,10,11/rA:18nCCCCCCCCCNOIIHHHHH/rB:d1;;s1;s2;d5;s6;d3s5;s3d7;d4s6;s7;s8;s9;s1;s2;s3;s4;s11;/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;.8707,2.5185,0;.8718,-1.4993,0;-.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;
Duplicates	ChEBI5950
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5950.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5950.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5950.sdf