CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02192 (2448)

Formula C₈H₁₀O

MW 122.17

InChIKey WRMNZCZEMHIOCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

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 1.22

logP 1.2214

PSA 20.23

MR 37.3768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.18011

PM7_Total_Energy_ev -1412.70837

PM7_Electronic_Energy_ev -6738.64183

PM7_Dipole_Debye 1.93825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev 0.336

PM7_COSMO_Area_square_ang 165.93

PM7_COSMO_Volue_cubic_ang 162.36

PM7_Electron_Affinity_ev -0.336

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 9.771

PM7_Global_Hardness_ev 4.8855

PM7_Global_Softness_ev 0.20468734008801556

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.221375

PM7_Electrophilicity_ev 2.1183041909732885

OPENEYE_Name 2-phenylethanol

SMILES c1ccc(cc1)CCO

Canonical_SMILES OCCc1ccccc1

InChI 1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChI_3D 1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,9/E:(2,3)(4,5)/rA:19nCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.433,5.2604,0;

Duplicates DB02192

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02192.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02192.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02192.sdf

Formula	C₈H₁₀O
MW	122.17
InChIKey	WRMNZCZEMHIOCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
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	1.22
logP	1.2214
PSA	20.23
MR	37.3768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.18011
PM7_Total_Energy_ev	-1412.70837
PM7_Electronic_Energy_ev	-6738.64183
PM7_Dipole_Debye	1.93825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	0.336
PM7_COSMO_Area_square_ang	165.93
PM7_COSMO_Volue_cubic_ang	162.36
PM7_Electron_Affinity_ev	-0.336
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	9.771
PM7_Global_Hardness_ev	4.8855
PM7_Global_Softness_ev	0.20468734008801556
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.221375
PM7_Electrophilicity_ev	2.1183041909732885
OPENEYE_Name	2-phenylethanol
SMILES	c1ccc(cc1)CCO
Canonical_SMILES	OCCc1ccccc1
InChI	1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI_3D	1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,9/E:(2,3)(4,5)/rA:19nCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.433,5.2604,0;
Duplicates	DB02192
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02192.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02192.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02192.sdf