CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03339 (3621)

Formula C₇H₇IO

MW 234.04

InChIKey QGCCNWSXJHGUNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

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 2.24

logP 1.7835

PSA 20.23

MR 45.2868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.60847

PM7_Total_Energy_ev -1472.58331

PM7_Electronic_Energy_ev -6518.50822

PM7_Dipole_Debye 3.95415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 180.4

PM7_COSMO_Volue_cubic_ang 180.11

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 2.4113778301886795

OPENEYE_Name (3-iodophenyl)methanol

SMILES c1cc(cc(c1)I)CO

Canonical_SMILES OCc1cccc(c1)I

InChI 1/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2

InChI_3D 1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,9,8/rA:16nCCCCCCCOIHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates DB03339

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03339.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03339.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03339.sdf

Formula	C₇H₇IO
MW	234.04
InChIKey	QGCCNWSXJHGUNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
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	2.24
logP	1.7835
PSA	20.23
MR	45.2868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.60847
PM7_Total_Energy_ev	-1472.58331
PM7_Electronic_Energy_ev	-6518.50822
PM7_Dipole_Debye	3.95415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	180.4
PM7_COSMO_Volue_cubic_ang	180.11
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	2.4113778301886795
OPENEYE_Name	(3-iodophenyl)methanol
SMILES	c1cc(cc(c1)I)CO
Canonical_SMILES	OCc1cccc(c1)I
InChI	1/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
InChI_3D	1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,9,8/rA:16nCCCCCCCOIHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	DB03339
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03339.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03339.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03339.sdf