CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28884 (8473)

Formula C₈H₉NO

MW 135.17

InChIKey FZERHIULMFGESH-BGGKNDAXNA-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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 1.718

PSA 29.1

MR 40.7547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.32871

PM7_Total_Energy_ev -1585.8712

PM7_Electronic_Energy_ev -7663.81405

PM7_Dipole_Debye 3.73159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 175.3

PM7_COSMO_Volue_cubic_ang 170.14

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.978

PM7_Global_Hardness_ev 4.489

PM7_Global_Softness_ev 0.2227667631989307

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -1.12225

PM7_Electrophilicity_ev 2.2335134773891734

OPENEYE_Name ~{N}-phenylacetamide

SMILES c1ccc(cc1)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccccc1

InChI 1/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)

AuxInfo 1/1/N:8,1,2,3,4,5,7,6,9,10/E:(3,4)(5,6)/F:m/E:m/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;0,3.0104,0;-.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;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;.433,3.2604,0;

Duplicates ChEBI28884

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28884.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28884.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28884.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	FZERHIULMFGESH-BGGKNDAXNA-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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	1.718
PSA	29.1
MR	40.7547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.32871
PM7_Total_Energy_ev	-1585.8712
PM7_Electronic_Energy_ev	-7663.81405
PM7_Dipole_Debye	3.73159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	175.3
PM7_COSMO_Volue_cubic_ang	170.14
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.978
PM7_Global_Hardness_ev	4.489
PM7_Global_Softness_ev	0.2227667631989307
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-1.12225
PM7_Electrophilicity_ev	2.2335134773891734
OPENEYE_Name	~{N}-phenylacetamide
SMILES	c1ccc(cc1)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccccc1
InChI	1/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
AuxInfo	1/1/N:8,1,2,3,4,5,7,6,9,10/E:(3,4)(5,6)/F:m/E:m/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;0,3.0104,0;-.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;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;.433,3.2604,0;
Duplicates	ChEBI28884
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28884.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28884.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28884.sdf