CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16562 (5727)

Formula C₈H₉NO

MW 135.17

InChIKey LSBDFXRDZJMBSC-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 1.4147

PSA 43.09

MR 39.1224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.11145

PM7_Total_Energy_ev -1585.98113

PM7_Electronic_Energy_ev -7685.28919

PM7_Dipole_Debye 4.04799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev -0.135

PM7_COSMO_Area_square_ang 173.3

PM7_COSMO_Volue_cubic_ang 173

PM7_Electron_Affinity_ev 0.135

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 9.687

PM7_Global_Hardness_ev 4.8435

PM7_Global_Softness_ev 0.20646226902033654

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -1.210875

PM7_Electrophilicity_ev 2.558631387426448

OPENEYE_Name 2-phenylacetamide

SMILES c1ccc(cc1)CC(=O)N

Canonical_SMILES NC(=O)Cc1ccccc1

InChI 1/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)/f/h9H2

InChI_3D 1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;.866,4.5104,0;0,-.5,0;-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;-1.299,4.2604,0;-.866,5.0104,0;

Duplicates ChEBI16562

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16562.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16562.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16562.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	LSBDFXRDZJMBSC-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	1.4147
PSA	43.09
MR	39.1224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.11145
PM7_Total_Energy_ev	-1585.98113
PM7_Electronic_Energy_ev	-7685.28919
PM7_Dipole_Debye	4.04799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	-0.135
PM7_COSMO_Area_square_ang	173.3
PM7_COSMO_Volue_cubic_ang	173
PM7_Electron_Affinity_ev	0.135
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	9.687
PM7_Global_Hardness_ev	4.8435
PM7_Global_Softness_ev	0.20646226902033654
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-1.210875
PM7_Electrophilicity_ev	2.558631387426448
OPENEYE_Name	2-phenylacetamide
SMILES	c1ccc(cc1)CC(=O)N
Canonical_SMILES	NC(=O)Cc1ccccc1
InChI	1/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)/f/h9H2
InChI_3D	1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;.866,4.5104,0;0,-.5,0;-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;-1.299,4.2604,0;-.866,5.0104,0;
Duplicates	ChEBI16562
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16562.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16562.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16562.sdf