CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194660 (107834)

Formula C₈H₉ClO

MW 156.61

InChIKey IWNHTCBFRSCBQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 3

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 1.83

logP 1.8748

PSA 20.23

MR 42.3868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.75142

PM7_Total_Energy_ev -1666.3041

PM7_Electronic_Energy_ev -8083.58245

PM7_Dipole_Debye 0.69345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.632

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 181.31

PM7_COSMO_Volue_cubic_ang 184.97

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 9.632

PM7_Energy_Gap_ev 9.493

PM7_Global_Hardness_ev 4.7465

PM7_Global_Softness_ev 0.21068155482987463

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -1.186625

PM7_Electrophilicity_ev 2.514285289160434

OPENEYE_Name 2-(2-chlorophenyl)ethanol

SMILES c1ccc(c(c1)CCO)Cl

Canonical_SMILES OCCc1ccccc1Cl

InChI 1/C8H9ClO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6H2

InChI_3D 1S/C8H9ClO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6H2

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,10,9/rA:19nCCCCCCCCOClHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;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;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;

Duplicates ChEBI194660

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194660.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194660.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194660.sdf

Formula	C₈H₉ClO
MW	156.61
InChIKey	IWNHTCBFRSCBQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	3
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	1.83
logP	1.8748
PSA	20.23
MR	42.3868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.75142
PM7_Total_Energy_ev	-1666.3041
PM7_Electronic_Energy_ev	-8083.58245
PM7_Dipole_Debye	0.69345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.632
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	181.31
PM7_COSMO_Volue_cubic_ang	184.97
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	9.632
PM7_Energy_Gap_ev	9.493
PM7_Global_Hardness_ev	4.7465
PM7_Global_Softness_ev	0.21068155482987463
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-1.186625
PM7_Electrophilicity_ev	2.514285289160434
OPENEYE_Name	2-(2-chlorophenyl)ethanol
SMILES	c1ccc(c(c1)CCO)Cl
Canonical_SMILES	OCCc1ccccc1Cl
InChI	1/C8H9ClO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6H2
InChI_3D	1S/C8H9ClO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,10,9/rA:19nCCCCCCCCOClHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;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;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;
Duplicates	ChEBI194660
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194660.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194660.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194660.sdf