CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107641 (8165)

Formula C₈H₉NO₃

MW 167.16

InChIKey CCYHKRWGLAJQTB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.1343

PSA 60.77

MR 43.6015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.67103

PM7_Total_Energy_ev -2174.8768

PM7_Electronic_Energy_ev -10884.64569

PM7_Dipole_Debye 2.33293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 193.03

PM7_COSMO_Volue_cubic_ang 193.03

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 2.3501662834571393

OPENEYE_Name ~{N}-hydroxy-~{N}-(4-hydroxyphenyl)acetamide

SMILES c1cc(ccc1N(C(=O)C)O)O

Canonical_SMILES ON(c1ccc(cc1)O)C(=O)C

InChI 1/C8H9NO3/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-5,11-12H,1H3

InChI_3D 1S/C8H9NO3/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-5,11-12H,1H3

AuxInfo 1/0/N:8,1,2,3,4,7,5,6,9,10,11,12/E:(2,3)(4,5)/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;d7;s6;s9;s1;s2;s3;s4;s8;s8;s8;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;.866,-2.5,0;0,-1,0;1.7321,-1,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-2.5,0;.366,-2.5,0;.866,-3,0;-.433,3.2604,0;-1.299,-1.25,0;

Duplicates CHEMBL107641

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107641.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107641.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107641.sdf

Formula	C₈H₉NO₃
MW	167.16
InChIKey	CCYHKRWGLAJQTB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.1343
PSA	60.77
MR	43.6015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.67103
PM7_Total_Energy_ev	-2174.8768
PM7_Electronic_Energy_ev	-10884.64569
PM7_Dipole_Debye	2.33293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	193.03
PM7_COSMO_Volue_cubic_ang	193.03
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	2.3501662834571393
OPENEYE_Name	~{N}-hydroxy-~{N}-(4-hydroxyphenyl)acetamide
SMILES	c1cc(ccc1N(C(=O)C)O)O
Canonical_SMILES	ON(c1ccc(cc1)O)C(=O)C
InChI	1/C8H9NO3/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-5,11-12H,1H3
InChI_3D	1S/C8H9NO3/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-5,11-12H,1H3
AuxInfo	1/0/N:8,1,2,3,4,7,5,6,9,10,11,12/E:(2,3)(4,5)/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;d7;s6;s9;s1;s2;s3;s4;s8;s8;s8;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;.866,-2.5,0;0,-1,0;1.7321,-1,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-2.5,0;.366,-2.5,0;.866,-3,0;-.433,3.2604,0;-1.299,-1.25,0;
Duplicates	CHEMBL107641
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107641.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107641.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107641.sdf