CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195095 (108291)

Formula C₉H₁₂O₃

MW 168.19

InChIKey FNQIYTUXOKTMDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 0.4186

PSA 49.69

MR 44.8716

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.73768

PM7_Total_Energy_ev -2152.68361

PM7_Electronic_Energy_ev -11027.36822

PM7_Dipole_Debye 4.03861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev 0.139

PM7_COSMO_Area_square_ang 208.28

PM7_COSMO_Volue_cubic_ang 206.86

PM7_Electron_Affinity_ev -0.139

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 9.176

PM7_Global_Hardness_ev 4.588

PM7_Global_Softness_ev 0.21795989537925023

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -1.147

PM7_Electrophilicity_ev 2.1571056015693113

OPENEYE_Name (2~{S})-3-phenoxypropane-1,2-diol

SMILES c1ccc(cc1)OCC(CO)O

Canonical_SMILES OC[C@@H](COc1ccccc1)O

InChI 1/C9H12O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2

InChI_3D 1S/C9H12O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,9,6,10,11,12/E:(2,3)(4,5)/rA:24cCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s7;s9;s6s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,4.7604,0;-1.4821,5.3094,0;

Duplicates ChEBI195095

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195095.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195095.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195095.sdf

Formula	C₉H₁₂O₃
MW	168.19
InChIKey	FNQIYTUXOKTMDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	0.4186
PSA	49.69
MR	44.8716
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.73768
PM7_Total_Energy_ev	-2152.68361
PM7_Electronic_Energy_ev	-11027.36822
PM7_Dipole_Debye	4.03861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	0.139
PM7_COSMO_Area_square_ang	208.28
PM7_COSMO_Volue_cubic_ang	206.86
PM7_Electron_Affinity_ev	-0.139
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	9.176
PM7_Global_Hardness_ev	4.588
PM7_Global_Softness_ev	0.21795989537925023
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-1.147
PM7_Electrophilicity_ev	2.1571056015693113
OPENEYE_Name	(2~{S})-3-phenoxypropane-1,2-diol
SMILES	c1ccc(cc1)OCC(CO)O
Canonical_SMILES	OC[C@@H](COc1ccccc1)O
InChI	1/C9H12O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2
InChI_3D	1S/C9H12O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,9,6,10,11,12/E:(2,3)(4,5)/rA:24cCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s7;s9;s6s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,4.7604,0;-1.4821,5.3094,0;
Duplicates	ChEBI195095
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195095.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195095.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195095.sdf