CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI669_s0 (158)

Formula C₈H₁₀O

MW 122.17

InChIKey WAPNOHKVXSQRPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 1.67

logP 1.7399

PSA 20.23

MR 37.3768

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.96626

PM7_Total_Energy_ev -1412.82865

PM7_Electronic_Energy_ev -6807.56252

PM7_Dipole_Debye 2.01514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev 0.205

PM7_COSMO_Area_square_ang 165.38

PM7_COSMO_Volue_cubic_ang 163.3

PM7_Electron_Affinity_ev -0.205

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 2.238058047155305

OPENEYE_Name (1~{R})-1-phenylethanol

SMILES c1ccc(cc1)C(C)O

Canonical_SMILES C[C@H](c1ccccc1)O

InChI 1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3

InChI_3D 1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1

AuxInfo 1/0/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/rA:19cCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-1.25,3.4434,0;

Duplicates ChEBI669_s0;ChEBI16346;ChEBI45616

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI669_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI669_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI669_s0.sdf

Formula	C₈H₁₀O
MW	122.17
InChIKey	WAPNOHKVXSQRPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	1.67
logP	1.7399
PSA	20.23
MR	37.3768
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.96626
PM7_Total_Energy_ev	-1412.82865
PM7_Electronic_Energy_ev	-6807.56252
PM7_Dipole_Debye	2.01514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	0.205
PM7_COSMO_Area_square_ang	165.38
PM7_COSMO_Volue_cubic_ang	163.3
PM7_Electron_Affinity_ev	-0.205
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	2.238058047155305
OPENEYE_Name	(1~{R})-1-phenylethanol
SMILES	c1ccc(cc1)C(C)O
Canonical_SMILES	C[C@H](c1ccccc1)O
InChI	1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChI_3D	1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1
AuxInfo	1/0/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/rA:19cCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-1.25,3.4434,0;
Duplicates	ChEBI669_s0;ChEBI16346;ChEBI45616
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI669_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI669_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI669_s0.sdf