CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194597 (107769)

Formula C₈H₉NO₂

MW 151.16

InChIKey QQZFVONVJPXCSQ-UHFFFAOYNA-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 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 0.5

logP 1.7582

PSA 63.32

MR 43.0639

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.16088

PM7_Total_Energy_ev -1881.17533

PM7_Electronic_Energy_ev -9301.94647

PM7_Dipole_Debye 6.11574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 181.35

PM7_COSMO_Volue_cubic_ang 180.63

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 2.3218037572915473

OPENEYE_Name 1-(4-amino-2-hydroxy-phenyl)ethanone

SMILES c1cc(cc(c1C(=O)C)O)N

Canonical_SMILES Nc1ccc(c(c1)O)C(=O)C

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

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

AuxInfo 1/0/N:8,2,1,3,7,5,4,6,9,10,11/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;s5;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-2.3886,3.3732,0;1.7328,-.0038,0;-3.2502,1.8707,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;1.7321,-.5038,0;.433,3.2604,0;

Duplicates ChEBI194597

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194597.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194597.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194597.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	QQZFVONVJPXCSQ-UHFFFAOYNA-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	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	0.5
logP	1.7582
PSA	63.32
MR	43.0639
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.16088
PM7_Total_Energy_ev	-1881.17533
PM7_Electronic_Energy_ev	-9301.94647
PM7_Dipole_Debye	6.11574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	181.35
PM7_COSMO_Volue_cubic_ang	180.63
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	2.3218037572915473
OPENEYE_Name	1-(4-amino-2-hydroxy-phenyl)ethanone
SMILES	c1cc(cc(c1C(=O)C)O)N
Canonical_SMILES	Nc1ccc(c(c1)O)C(=O)C
InChI	1/C8H9NO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,9H2,1H3
InChI_3D	1S/C8H9NO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,9H2,1H3
AuxInfo	1/0/N:8,2,1,3,7,5,4,6,9,10,11/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;s5;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-2.3886,3.3732,0;1.7328,-.0038,0;-3.2502,1.8707,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;1.7321,-.5038,0;.433,3.2604,0;
Duplicates	ChEBI194597
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194597.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194597.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194597.sdf