CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17352 (6325)

Formula C₈H₉NO₂

MW 151.16

InChIKey MAGPZHKLEZXLNU-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 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 0.9056

PSA 63.32

MR 40.2842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.37549

PM7_Total_Energy_ev -1881.02871

PM7_Electronic_Energy_ev -9354.12415

PM7_Dipole_Debye 4.45329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.915

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 180.46

PM7_COSMO_Volue_cubic_ang 183.89

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 9.915

PM7_Energy_Gap_ev 9.629

PM7_Global_Hardness_ev 4.8145

PM7_Global_Softness_ev 0.2077058884619379

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.203625

PM7_Electrophilicity_ev 2.7017447554263163

OPENEYE_Name (2~{R})-2-hydroxy-2-phenyl-acetamide

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

Canonical_SMILES O[C@H](c1ccccc1)C(=O)N

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

InChI_3D 1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,11,10/E:(2,3)(4,5)/F:m/E:m/rA:20cCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;d7;s8;s1;s2;s3;s4;s5;s8;s9;s9;s11;/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;-1,3.0104,0;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;1.299,4.2604,0;.866,5.0104,0;-1.25,3.4434,0;

Duplicates ChEBI17352;ChEBI134268;ChEBI136824_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17352.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17352.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17352.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	MAGPZHKLEZXLNU-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	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	0.9056
PSA	63.32
MR	40.2842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.37549
PM7_Total_Energy_ev	-1881.02871
PM7_Electronic_Energy_ev	-9354.12415
PM7_Dipole_Debye	4.45329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.915
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	180.46
PM7_COSMO_Volue_cubic_ang	183.89
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	9.915
PM7_Energy_Gap_ev	9.629
PM7_Global_Hardness_ev	4.8145
PM7_Global_Softness_ev	0.2077058884619379
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.203625
PM7_Electrophilicity_ev	2.7017447554263163
OPENEYE_Name	(2~{R})-2-hydroxy-2-phenyl-acetamide
SMILES	c1ccc(cc1)C(C(=O)N)O
Canonical_SMILES	O[C@H](c1ccccc1)C(=O)N
InChI	1/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/f/h9H2
InChI_3D	1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,11,10/E:(2,3)(4,5)/F:m/E:m/rA:20cCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;d7;s8;s1;s2;s3;s4;s5;s8;s9;s9;s11;/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;-1,3.0104,0;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;1.299,4.2604,0;.866,5.0104,0;-1.25,3.4434,0;
Duplicates	ChEBI17352;ChEBI134268;ChEBI136824_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17352.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17352.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17352.sdf