CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194990 (108190)

Formula C₉H₈N₂O

MW 160.18

InChIKey UFKRTEWFEYWIHD-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.58968

PSA 52.89

MR 45.4697

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.02162

PM7_Total_Energy_ev -1880.88295

PM7_Electronic_Energy_ev -9371.19789

PM7_Dipole_Debye 6.7643

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 200.67

PM7_COSMO_Volue_cubic_ang 198.55

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 3.0895375449379565

OPENEYE_Name ~{N}-(4-cyanophenyl)acetamide

SMILES C(#N)c1ccc(cc1)NC(=O)C

Canonical_SMILES N#Cc1ccc(cc1)NC(=O)C

InChI 1/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)

AuxInfo 1/1/N:9,2,3,4,5,1,8,6,7,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCCNNOHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;s8;t1;s7s8;d8;s2;s3;s4;s5;s9;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;-.866,4.2604,0;-1.7321,3.7604,0;0,-2,0;0,3.7604,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.433,4.0104,0;

Duplicates ChEBI194990

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194990.sdf

Formula	C₉H₈N₂O
MW	160.18
InChIKey	UFKRTEWFEYWIHD-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.58968
PSA	52.89
MR	45.4697
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.02162
PM7_Total_Energy_ev	-1880.88295
PM7_Electronic_Energy_ev	-9371.19789
PM7_Dipole_Debye	6.7643
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	200.67
PM7_COSMO_Volue_cubic_ang	198.55
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	3.0895375449379565
OPENEYE_Name	~{N}-(4-cyanophenyl)acetamide
SMILES	C(#N)c1ccc(cc1)NC(=O)C
Canonical_SMILES	N#Cc1ccc(cc1)NC(=O)C
InChI	1/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)
AuxInfo	1/1/N:9,2,3,4,5,1,8,6,7,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCCNNOHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;s8;t1;s7s8;d8;s2;s3;s4;s5;s9;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;-.866,4.2604,0;-1.7321,3.7604,0;0,-2,0;0,3.7604,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.433,4.0104,0;
Duplicates	ChEBI194990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194990.sdf