CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15666 (12580)

Formula C₈H₁₂INO₂

MW 281.09

InChIKey WYVVKGNFXHOCQV-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 7

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 -20.8403

PM7_Total_Energy_ev -2143.61763

PM7_Electronic_Energy_ev -10841.00987

PM7_Dipole_Debye 2.34253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev 0.3

PM7_COSMO_Area_square_ang 250.49

PM7_COSMO_Volue_cubic_ang 248.85

PM7_Electron_Affinity_ev -0.3

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 9.377

PM7_Global_Hardness_ev 4.6885

PM7_Global_Softness_ev 0.21328783192918843

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -1.172125

PM7_Electrophilicity_ev 2.0538479524368136

OPENEYE_Name 3-iodoprop-2-ynyl ~{N}-butylcarbamate

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

Canonical_SMILES CCCCNC(=O)OCC#CI

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

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

AuxInfo 1/1/N:4,6,7,1,2,8,5,3,12,9,10,11/F:m/rA:24nCCCCCCCCNOOIHHHHHHHHHHHH/rB:t1;;;s1;s4;s6;s7;s3s8;d3;s3s5;s2;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 DB15666

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15666.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15666.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15666.sdf

Formula	C₈H₁₂INO₂
MW	281.09
InChIKey	WYVVKGNFXHOCQV-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	7
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	-20.8403
PM7_Total_Energy_ev	-2143.61763
PM7_Electronic_Energy_ev	-10841.00987
PM7_Dipole_Debye	2.34253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	0.3
PM7_COSMO_Area_square_ang	250.49
PM7_COSMO_Volue_cubic_ang	248.85
PM7_Electron_Affinity_ev	-0.3
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	9.377
PM7_Global_Hardness_ev	4.6885
PM7_Global_Softness_ev	0.21328783192918843
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-1.172125
PM7_Electrophilicity_ev	2.0538479524368136
OPENEYE_Name	3-iodoprop-2-ynyl ~{N}-butylcarbamate
SMILES	C(#CI)COC(=O)NCCCC
Canonical_SMILES	CCCCNC(=O)OCC#CI
InChI	1/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
AuxInfo	1/1/N:4,6,7,1,2,8,5,3,12,9,10,11/F:m/rA:24nCCCCCCCCNOOIHHHHHHHHHHHH/rB:t1;;;s1;s4;s6;s7;s3s8;d3;s3s5;s2;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	DB15666
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15666.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15666.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15666.sdf