CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194819 (108004)

Formula C₉H₉NO

MW 147.18

InChIKey RBSJBNYPTGMZIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

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 0.99

logP 1.09308

PSA 44.02

MR 42.0918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.09244

PM7_Total_Energy_ev -1707.72332

PM7_Electronic_Energy_ev -8401.04306

PM7_Dipole_Debye 5.76218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.961

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 190.9

PM7_COSMO_Volue_cubic_ang 190.43

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 9.961

PM7_Energy_Gap_ev 9.288

PM7_Global_Hardness_ev 4.644

PM7_Global_Softness_ev 0.2153316106804479

PM7_Chemical_Potential_ev -5.317

PM7_Electronigativity_ev 5.317

PM7_Back_Donation_Energy_ev -1.161

PM7_Electrophilicity_ev 3.0437649655469423

OPENEYE_Name 4-(2-hydroxyethyl)benzonitrile

SMILES C(#N)c1ccc(cc1)CCO

Canonical_SMILES OCCc1ccc(cc1)C#N

InChI 1/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2

InChI_3D 1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2

AuxInfo 1/0/N:4,5,2,3,8,9,1,7,6,10,11/E:(1,2)(3,4)/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;s7;s8;t1;s9;s2;s3;s4;s5;s8;s8;s9;s9;s11;/rC:0,-1,0;-.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,-2,0;0,5.0104,0;-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 ChEBI194819

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194819.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194819.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194819.sdf

Formula	C₉H₉NO
MW	147.18
InChIKey	RBSJBNYPTGMZIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
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	0.99
logP	1.09308
PSA	44.02
MR	42.0918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.09244
PM7_Total_Energy_ev	-1707.72332
PM7_Electronic_Energy_ev	-8401.04306
PM7_Dipole_Debye	5.76218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.961
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	190.9
PM7_COSMO_Volue_cubic_ang	190.43
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	9.961
PM7_Energy_Gap_ev	9.288
PM7_Global_Hardness_ev	4.644
PM7_Global_Softness_ev	0.2153316106804479
PM7_Chemical_Potential_ev	-5.317
PM7_Electronigativity_ev	5.317
PM7_Back_Donation_Energy_ev	-1.161
PM7_Electrophilicity_ev	3.0437649655469423
OPENEYE_Name	4-(2-hydroxyethyl)benzonitrile
SMILES	C(#N)c1ccc(cc1)CCO
Canonical_SMILES	OCCc1ccc(cc1)C#N
InChI	1/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2
InChI_3D	1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2
AuxInfo	1/0/N:4,5,2,3,8,9,1,7,6,10,11/E:(1,2)(3,4)/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;s7;s8;t1;s9;s2;s3;s4;s5;s8;s8;s9;s9;s11;/rC:0,-1,0;-.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,-2,0;0,5.0104,0;-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	ChEBI194819
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194819.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194819.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194819.sdf