CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183269_s0 (98093)

Formula C₈H₁₀O₂

MW 138.17

InChIKey PWMWNFMRSKOCEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 0.7123

PSA 40.46

MR 38.5386

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.78421

PM7_Total_Energy_ev -1707.83496

PM7_Electronic_Energy_ev -8285.77164

PM7_Dipole_Debye 1.89004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev 0.25

PM7_COSMO_Area_square_ang 174.46

PM7_COSMO_Volue_cubic_ang 174.69

PM7_Electron_Affinity_ev -0.25

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 2.19814909900686

OPENEYE_Name (1~{S})-1-phenylethane-1,2-diol

SMILES c1ccc(cc1)C(CO)O

Canonical_SMILES OC[C@H](c1ccccc1)O

InChI 1/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2

InChI_3D 1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,10/E:(2,3)(4,5)/rA:20cCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;s8;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;/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;0,5.0104,0;-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;.5,4.0104,0;.5,3.0104,0;-.433,5.2604,0;-1.25,3.4434,0;

Duplicates ChEBI183269_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183269_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183269_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183269_s0.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	PWMWNFMRSKOCEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	0.7123
PSA	40.46
MR	38.5386
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.78421
PM7_Total_Energy_ev	-1707.83496
PM7_Electronic_Energy_ev	-8285.77164
PM7_Dipole_Debye	1.89004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	0.25
PM7_COSMO_Area_square_ang	174.46
PM7_COSMO_Volue_cubic_ang	174.69
PM7_Electron_Affinity_ev	-0.25
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	2.19814909900686
OPENEYE_Name	(1~{S})-1-phenylethane-1,2-diol
SMILES	c1ccc(cc1)C(CO)O
Canonical_SMILES	OC[C@H](c1ccccc1)O
InChI	1/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2
InChI_3D	1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,10/E:(2,3)(4,5)/rA:20cCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;s8;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;/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;0,5.0104,0;-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;.5,4.0104,0;.5,3.0104,0;-.433,5.2604,0;-1.25,3.4434,0;
Duplicates	ChEBI183269_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183269_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183269_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183269_s0.sdf