CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110410 (11255)

Formula C₈H₁₂INO₂

MW 281.09

InChIKey DNKGZSOYWMQDTK-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 2.2995

PSA 38.33

MR 56.1707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.59479

PM7_Total_Energy_ev -2143.48519

PM7_Electronic_Energy_ev -10786.45122

PM7_Dipole_Debye 3.64105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 248.83

PM7_COSMO_Volue_cubic_ang 249.77

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 2.3037568662764523

OPENEYE_Name 3-iodoprop-1-ynyl ~{N}-butylcarbamate

SMILES C(#COC(=O)NCCCC)CI

Canonical_SMILES CCCCNC(=O)OC#CCI

InChI 1/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,5-6H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,5-6H2,1H3,(H,10,11)

AuxInfo 1/1/N:4,6,7,1,5,8,2,3,12,9,10,11/F:m/rA:24nCCCCCCCCNOOIHHHHHHHHHHHH/rB:t1;;;s1;s4;s6;s7;s3s8;d3;s2s3;s5;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;1,0,0;2.5,.866,0;5.5,4.3301,0;-1,0,0;5,3.4641,0;4.5,2.5981,0;4,1.7321,0;3.5,.866,0;2,1.7321,0;2,0,0;-2,0,0;5.067,4.5801,0;5.933,4.0801,0;5.75,4.7631,0;-1,.5,0;-1,-.5,0;5.433,3.2141,0;4.567,3.7141,0;4.933,2.3481,0;4.067,2.8481,0;4.433,1.4821,0;3.567,1.9821,0;3.75,.433,0;

Duplicates CHEMBL110410

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110410.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110410.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110410.sdf

Formula	C₈H₁₂INO₂
MW	281.09
InChIKey	DNKGZSOYWMQDTK-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	2.2995
PSA	38.33
MR	56.1707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.59479
PM7_Total_Energy_ev	-2143.48519
PM7_Electronic_Energy_ev	-10786.45122
PM7_Dipole_Debye	3.64105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	248.83
PM7_COSMO_Volue_cubic_ang	249.77
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	2.3037568662764523
OPENEYE_Name	3-iodoprop-1-ynyl ~{N}-butylcarbamate
SMILES	C(#COC(=O)NCCCC)CI
Canonical_SMILES	CCCCNC(=O)OC#CCI
InChI	1/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,5-6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,5-6H2,1H3,(H,10,11)
AuxInfo	1/1/N:4,6,7,1,5,8,2,3,12,9,10,11/F:m/rA:24nCCCCCCCCNOOIHHHHHHHHHHHH/rB:t1;;;s1;s4;s6;s7;s3s8;d3;s2s3;s5;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;1,0,0;2.5,.866,0;5.5,4.3301,0;-1,0,0;5,3.4641,0;4.5,2.5981,0;4,1.7321,0;3.5,.866,0;2,1.7321,0;2,0,0;-2,0,0;5.067,4.5801,0;5.933,4.0801,0;5.75,4.7631,0;-1,.5,0;-1,-.5,0;5.433,3.2141,0;4.567,3.7141,0;4.933,2.3481,0;4.067,2.8481,0;4.433,1.4821,0;3.567,1.9821,0;3.75,.433,0;
Duplicates	CHEMBL110410
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110410.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110410.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110410.sdf