CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195066 (108260)

Formula C₈H₉NO₂

MW 151.16

InChIKey AOPRXJXHLWYPQR-JSGPKCTENA-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 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.251

PSA 52.32

MR 40.6484

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.03613

PM7_Total_Energy_ev -1880.49312

PM7_Electronic_Energy_ev -9065.3432

PM7_Dipole_Debye 4.88462

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 188.29

PM7_COSMO_Volue_cubic_ang 182.02

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 2.270347815454842

OPENEYE_Name 2-phenoxyacetamide

SMILES c1ccc(cc1)OCC(=O)N

Canonical_SMILES NC(=O)COc1ccccc1

InChI 1/C8H9NO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)/f/h9H2

InChI_3D 1S/C8H9NO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d7;s6s8;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;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,3.5104,0;-1.7321,5.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;-2.5981,3.0104,0;-3.0311,3.7604,0;

Duplicates ChEBI195066

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195066.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	AOPRXJXHLWYPQR-JSGPKCTENA-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	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.251
PSA	52.32
MR	40.6484
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.03613
PM7_Total_Energy_ev	-1880.49312
PM7_Electronic_Energy_ev	-9065.3432
PM7_Dipole_Debye	4.88462
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	188.29
PM7_COSMO_Volue_cubic_ang	182.02
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	2.270347815454842
OPENEYE_Name	2-phenoxyacetamide
SMILES	c1ccc(cc1)OCC(=O)N
Canonical_SMILES	NC(=O)COc1ccccc1
InChI	1/C8H9NO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)/f/h9H2
InChI_3D	1S/C8H9NO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d7;s6s8;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;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,3.5104,0;-1.7321,5.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;-2.5981,3.0104,0;-3.0311,3.7604,0;
Duplicates	ChEBI195066
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195066.sdf