CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195073 (108268)

Formula C₇H₉NO

MW 123.15

InChIKey YPWSASPSYAWQRK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 0.6164

PSA 33.12

MR 35.1718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.12993

PM7_Total_Energy_ev -1462.47047

PM7_Electronic_Energy_ev -6814.95936

PM7_Dipole_Debye 2.63626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 162.2

PM7_COSMO_Volue_cubic_ang 158.3

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 9.87

PM7_Global_Hardness_ev 4.935

PM7_Global_Softness_ev 0.20263424518743667

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -1.23375

PM7_Electrophilicity_ev 2.558320668693009

OPENEYE_Name 2-(3-pyridyl)ethanol

SMILES c1cc(cnc1)CCO

Canonical_SMILES OCCc1cccnc1

InChI 1/C7H9NO/c9-5-3-7-2-1-4-8-6-7/h1-2,4,6,9H,3,5H2

InChI_3D 1S/C7H9NO/c9-5-3-7-2-1-4-8-6-7/h1-2,4,6,9H,3,5H2

AuxInfo 1/0/N:1,2,6,3,7,4,5,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:d1;s1;;s2d4;s5;s6;d3s4;s7;s1;s2;s3;s4;s6;s6;s7;s7;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;3.4634,-1.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.8968,-.7569,0;

Duplicates ChEBI195073

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195073.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195073.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195073.sdf

Formula	C₇H₉NO
MW	123.15
InChIKey	YPWSASPSYAWQRK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	0.6164
PSA	33.12
MR	35.1718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.12993
PM7_Total_Energy_ev	-1462.47047
PM7_Electronic_Energy_ev	-6814.95936
PM7_Dipole_Debye	2.63626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	162.2
PM7_COSMO_Volue_cubic_ang	158.3
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	9.87
PM7_Global_Hardness_ev	4.935
PM7_Global_Softness_ev	0.20263424518743667
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-1.23375
PM7_Electrophilicity_ev	2.558320668693009
OPENEYE_Name	2-(3-pyridyl)ethanol
SMILES	c1cc(cnc1)CCO
Canonical_SMILES	OCCc1cccnc1
InChI	1/C7H9NO/c9-5-3-7-2-1-4-8-6-7/h1-2,4,6,9H,3,5H2
InChI_3D	1S/C7H9NO/c9-5-3-7-2-1-4-8-6-7/h1-2,4,6,9H,3,5H2
AuxInfo	1/0/N:1,2,6,3,7,4,5,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:d1;s1;;s2d4;s5;s6;d3s4;s7;s1;s2;s3;s4;s6;s6;s7;s7;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;3.4634,-1.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.8968,-.7569,0;
Duplicates	ChEBI195073
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195073.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195073.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195073.sdf