CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194912 (108099)

Formula C₈H₉NO₂

MW 151.16

InChIKey GUCPYIYFQVTFSI-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 2

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 0.57

logP 1.4944

PSA 52.32

MR 41.0289

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.85425

PM7_Total_Energy_ev -1880.82368

PM7_Electronic_Energy_ev -9152.46834

PM7_Dipole_Debye 5.49735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 184.2

PM7_COSMO_Volue_cubic_ang 181.93

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 9.067

PM7_Global_Hardness_ev 4.5335

PM7_Global_Softness_ev 0.22058012573067168

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -1.133375

PM7_Electrophilicity_ev 2.590555007168854

OPENEYE_Name 4-methoxybenzamide

SMILES c1cc(ccc1C(=O)N)OC

Canonical_SMILES COc1ccc(cc1)C(=O)N

InChI 1/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)/f/h9H2

InChI_3D 1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;d7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.299,-1.25,0;.866,-2,0;

Duplicates ChEBI194912

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194912.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194912.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194912.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	GUCPYIYFQVTFSI-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	2
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	0.57
logP	1.4944
PSA	52.32
MR	41.0289
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.85425
PM7_Total_Energy_ev	-1880.82368
PM7_Electronic_Energy_ev	-9152.46834
PM7_Dipole_Debye	5.49735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	184.2
PM7_COSMO_Volue_cubic_ang	181.93
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	9.067
PM7_Global_Hardness_ev	4.5335
PM7_Global_Softness_ev	0.22058012573067168
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-1.133375
PM7_Electrophilicity_ev	2.590555007168854
OPENEYE_Name	4-methoxybenzamide
SMILES	c1cc(ccc1C(=O)N)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)N
InChI	1/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)/f/h9H2
InChI_3D	1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;d7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.299,-1.25,0;.866,-2,0;
Duplicates	ChEBI194912
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194912.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194912.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194912.sdf