CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16667 (5802)

Formula C₈H₇NO

MW 133.15

InChIKey AYKYOOPFBCOXSL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 1.45828

PSA 44.02

MR 37.987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.02607

PM7_Total_Energy_ev -1557.94453

PM7_Electronic_Energy_ev -7121.44278

PM7_Dipole_Debye 3.7895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 173.08

PM7_COSMO_Volue_cubic_ang 168.9

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -4.922

PM7_Electronigativity_ev 4.922

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 2.6355617928633595

OPENEYE_Name 2-(4-hydroxyphenyl)acetonitrile

SMILES C(#N)Cc1ccc(cc1)O

Canonical_SMILES N#CCc1ccc(cc1)O

InChI 1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2

InChI_3D 1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2

AuxInfo 1/0/N:2,3,4,5,8,1,6,7,9,10/E:(1,2)(3,4)/rA:17nCCCCCCCCNOHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1s6;t1;s7;s2;s3;s4;s5;s8;s8;s10;/rC:0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;-.433,3.2604,0;

Duplicates ChEBI16667

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16667.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16667.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16667.sdf

Formula	C₈H₇NO
MW	133.15
InChIKey	AYKYOOPFBCOXSL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	1.45828
PSA	44.02
MR	37.987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.02607
PM7_Total_Energy_ev	-1557.94453
PM7_Electronic_Energy_ev	-7121.44278
PM7_Dipole_Debye	3.7895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	173.08
PM7_COSMO_Volue_cubic_ang	168.9
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-4.922
PM7_Electronigativity_ev	4.922
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	2.6355617928633595
OPENEYE_Name	2-(4-hydroxyphenyl)acetonitrile
SMILES	C(#N)Cc1ccc(cc1)O
Canonical_SMILES	N#CCc1ccc(cc1)O
InChI	1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
InChI_3D	1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
AuxInfo	1/0/N:2,3,4,5,8,1,6,7,9,10/E:(1,2)(3,4)/rA:17nCCCCCCCCNOHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1s6;t1;s7;s2;s3;s4;s5;s8;s8;s10;/rC:0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;-.433,3.2604,0;
Duplicates	ChEBI16667
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16667.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16667.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16667.sdf