CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02252 (2512)

Formula C₆H₅I

MW 204.01

InChIKey SNHMUERNLJLMHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 2.2912

PSA 0

MR 39.159

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.12782

PM7_Total_Energy_ev -1027.45373

PM7_Electronic_Energy_ev -4076.08846

PM7_Dipole_Debye 2.21732

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 151.75

PM7_COSMO_Volue_cubic_ang 147.94

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 2.4375128287551138

OPENEYE_Name iodobenzene

SMILES c1ccc(cc1)I

Canonical_SMILES Ic1ccccc1

InChI 1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H

InChI_3D 1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:12nCCCCCCIHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates DB02252

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02252.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02252.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02252.sdf

Formula	C₆H₅I
MW	204.01
InChIKey	SNHMUERNLJLMHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	2.2912
PSA	0
MR	39.159
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.12782
PM7_Total_Energy_ev	-1027.45373
PM7_Electronic_Energy_ev	-4076.08846
PM7_Dipole_Debye	2.21732
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	151.75
PM7_COSMO_Volue_cubic_ang	147.94
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	2.4375128287551138
OPENEYE_Name	iodobenzene
SMILES	c1ccc(cc1)I
Canonical_SMILES	Ic1ccccc1
InChI	1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
InChI_3D	1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:12nCCCCCCIHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	DB02252
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02252.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02252.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02252.sdf