CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106641 (7022)

Formula C₈H₉NO₂

MW 151.16

InChIKey QGCIVWDDJYGTQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.7633

PSA 49.33

MR 41.8647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.59079

PM7_Total_Energy_ev -1879.20068

PM7_Electronic_Energy_ev -9172.07972

PM7_Dipole_Debye 4.23068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 185.51

PM7_COSMO_Volue_cubic_ang 183.57

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 2.6395714464151885

OPENEYE_Name 1-[3-(hydroxyamino)phenyl]ethanone

SMILES c1cc(cc(c1)NO)C(=O)C

Canonical_SMILES ONc1cccc(c1)C(=O)C

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

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

AuxInfo 1/0/N:8,1,2,3,4,7,5,6,9,10,11/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s6;d7;s9;s1;s2;s3;s4;s8;s8;s8;s9;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;.433,3.2604,0;-.866,4.0104,0;

Duplicates CHEMBL106641

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106641.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106641.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106641.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	QGCIVWDDJYGTQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.7633
PSA	49.33
MR	41.8647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.59079
PM7_Total_Energy_ev	-1879.20068
PM7_Electronic_Energy_ev	-9172.07972
PM7_Dipole_Debye	4.23068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	185.51
PM7_COSMO_Volue_cubic_ang	183.57
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	2.6395714464151885
OPENEYE_Name	1-[3-(hydroxyamino)phenyl]ethanone
SMILES	c1cc(cc(c1)NO)C(=O)C
Canonical_SMILES	ONc1cccc(c1)C(=O)C
InChI	1/C8H9NO2/c1-6(10)7-3-2-4-8(5-7)9-11/h2-5,9,11H,1H3
InChI_3D	1S/C8H9NO2/c1-6(10)7-3-2-4-8(5-7)9-11/h2-5,9,11H,1H3
AuxInfo	1/0/N:8,1,2,3,4,7,5,6,9,10,11/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s6;d7;s9;s1;s2;s3;s4;s8;s8;s8;s9;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;.433,3.2604,0;-.866,4.0104,0;
Duplicates	CHEMBL106641
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106641.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106641.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106641.sdf