CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11368 (9134)

Formula C₈H₉ClO₂

MW 172.61

InChIKey GEGSSUSEWOHAFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.7111

PSA 29.46

MR 43.9128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.22756

PM7_Total_Energy_ev -1961.0585

PM7_Electronic_Energy_ev -9372.44977

PM7_Dipole_Debye 4.35138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -0.247

PM7_COSMO_Area_square_ang 200.1

PM7_COSMO_Volue_cubic_ang 196.01

PM7_Electron_Affinity_ev 0.247

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.471627353173261

OPENEYE_Name 2-(4-chlorophenoxy)ethanol

SMILES c1cc(ccc1OCCO)Cl

Canonical_SMILES OCCOc1ccc(cc1)Cl

InChI 1/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2

InChI_3D 1S/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2

AuxInfo 1/0/N:3,4,1,2,7,8,6,5,11,9,10/E:(1,2)(3,4)/rA:20nCCCCCCCCOOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s5s8;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;2.5981,-2.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-1.567,0;1.4821,-2.433,0;.616,-1.933,0;1.116,-1.067,0;3.0311,-2.25,0;

Duplicates DB11368

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11368.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11368.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11368.sdf

Formula	C₈H₉ClO₂
MW	172.61
InChIKey	GEGSSUSEWOHAFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.7111
PSA	29.46
MR	43.9128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.22756
PM7_Total_Energy_ev	-1961.0585
PM7_Electronic_Energy_ev	-9372.44977
PM7_Dipole_Debye	4.35138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-0.247
PM7_COSMO_Area_square_ang	200.1
PM7_COSMO_Volue_cubic_ang	196.01
PM7_Electron_Affinity_ev	0.247
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.471627353173261
OPENEYE_Name	2-(4-chlorophenoxy)ethanol
SMILES	c1cc(ccc1OCCO)Cl
Canonical_SMILES	OCCOc1ccc(cc1)Cl
InChI	1/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2
InChI_3D	1S/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2
AuxInfo	1/0/N:3,4,1,2,7,8,6,5,11,9,10/E:(1,2)(3,4)/rA:20nCCCCCCCCOOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s5s8;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;2.5981,-2.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-1.567,0;1.4821,-2.433,0;.616,-1.933,0;1.116,-1.067,0;3.0311,-2.25,0;
Duplicates	DB11368
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11368.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11368.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11368.sdf