CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13383 (11126)

Formula C₃H₆I₂O

MW 311.89

InChIKey DNKPFCQEGBJJTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 1.2173

PSA 20.23

MR 43.6228

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.49899

PM7_Total_Energy_ev -1191.74669

PM7_Electronic_Energy_ev -4267.25455

PM7_Dipole_Debye 3.80241

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev 0.216

PM7_COSMO_Area_square_ang 170.61

PM7_COSMO_Volue_cubic_ang 171.92

PM7_Electron_Affinity_ev -0.216

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 9.229

PM7_Global_Hardness_ev 4.6145

PM7_Global_Softness_ev 0.21670820240546104

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -1.153625

PM7_Electrophilicity_ev 2.0963053689457145

OPENEYE_Name 1,3-diiodopropan-2-ol

SMILES C(C(CI)O)I

Canonical_SMILES ICC(CI)O

InChI 1/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2

InChI_3D 1S/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2

AuxInfo 1/0/N:1,2,3,5,6,4/E:(1,2)(4,5)/rA:12nCCCOIIHHHHHH/rB:;s1s2;s3;s1;s2;s1;s1;s2;s2;s3;s4;/rC:;0,-2,0;0,-1,0;1,-1,0;0,1,0;0,-3,0;.5,0,0;-.5,0,0;-.5,-2,0;.5,-2,0;-.5,-1,0;1.25,-.567,0;

Duplicates DB13383

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13383.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13383.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13383.sdf

Formula	C₃H₆I₂O
MW	311.89
InChIKey	DNKPFCQEGBJJTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	1.2173
PSA	20.23
MR	43.6228
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.49899
PM7_Total_Energy_ev	-1191.74669
PM7_Electronic_Energy_ev	-4267.25455
PM7_Dipole_Debye	3.80241
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	0.216
PM7_COSMO_Area_square_ang	170.61
PM7_COSMO_Volue_cubic_ang	171.92
PM7_Electron_Affinity_ev	-0.216
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	9.229
PM7_Global_Hardness_ev	4.6145
PM7_Global_Softness_ev	0.21670820240546104
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-1.153625
PM7_Electrophilicity_ev	2.0963053689457145
OPENEYE_Name	1,3-diiodopropan-2-ol
SMILES	C(C(CI)O)I
Canonical_SMILES	ICC(CI)O
InChI	1/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2
InChI_3D	1S/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2
AuxInfo	1/0/N:1,2,3,5,6,4/E:(1,2)(4,5)/rA:12nCCCOIIHHHHHH/rB:;s1s2;s3;s1;s2;s1;s1;s2;s2;s3;s4;/rC:;0,-2,0;0,-1,0;1,-1,0;0,1,0;0,-3,0;.5,0,0;-.5,0,0;-.5,-2,0;.5,-2,0;-.5,-1,0;1.25,-.567,0;
Duplicates	DB13383
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13383.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13383.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13383.sdf