CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194828 (108013)

Formula C₈H₉NO₂

MW 151.16

InChIKey YBPAYPRLUDCSEY-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 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 1.1203

PSA 63.32

MR 41.1454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.14402

PM7_Total_Energy_ev -1881.3911

PM7_Electronic_Energy_ev -9152.79527

PM7_Dipole_Debye 2.85518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 183.63

PM7_COSMO_Volue_cubic_ang 185.05

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 9.081

PM7_Global_Hardness_ev 4.5405

PM7_Global_Softness_ev 0.22024006166721727

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -1.135125

PM7_Electrophilicity_ev 2.5567605164629446

OPENEYE_Name 2-(4-hydroxyphenyl)acetamide

SMILES c1cc(ccc1CC(=O)N)O

Canonical_SMILES NC(=O)Cc1ccc(cc1)O

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

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

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9,11,10/E:(1,2)(3,4)/F:m/E:m/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.866,-2.5,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.299,-2.25,0;.866,-3,0;-.433,3.2604,0;

Duplicates ChEBI194828

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194828.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194828.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194828.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	YBPAYPRLUDCSEY-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	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	1.1203
PSA	63.32
MR	41.1454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.14402
PM7_Total_Energy_ev	-1881.3911
PM7_Electronic_Energy_ev	-9152.79527
PM7_Dipole_Debye	2.85518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	183.63
PM7_COSMO_Volue_cubic_ang	185.05
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	9.081
PM7_Global_Hardness_ev	4.5405
PM7_Global_Softness_ev	0.22024006166721727
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-1.135125
PM7_Electrophilicity_ev	2.5567605164629446
OPENEYE_Name	2-(4-hydroxyphenyl)acetamide
SMILES	c1cc(ccc1CC(=O)N)O
Canonical_SMILES	NC(=O)Cc1ccc(cc1)O
InChI	1/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11)/f/h9H2
InChI_3D	1S/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9,11,10/E:(1,2)(3,4)/F:m/E:m/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.866,-2.5,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.299,-2.25,0;.866,-3,0;-.433,3.2604,0;
Duplicates	ChEBI194828
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194828.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194828.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194828.sdf