CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107003 (7437)

Formula C₈H₉FN₂O

MW 168.17

InChIKey MJELNUZGIUQWAW-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 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.9389

PSA 32.67

MR 43.807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.93654

PM7_Total_Energy_ev -2234.79232

PM7_Electronic_Energy_ev -10763.78938

PM7_Dipole_Debye 4.68981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 197.68

PM7_COSMO_Volue_cubic_ang 200.7

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 9.051

PM7_Global_Hardness_ev 4.5255

PM7_Global_Softness_ev 0.22097005855706553

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.131375

PM7_Electrophilicity_ev 2.652204203955364

OPENEYE_Name ~{N}-[(4-fluorophenyl)methyl]-~{N}-methyl-nitrous amide

SMILES c1cc(ccc1CN(C)N=O)F

Canonical_SMILES O=NN(Cc1ccc(cc1)F)C

InChI 1/C8H9FN2O/c1-11(10-12)6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3

InChI_3D 1S/C8H9FN2O/c1-11(10-12)6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,12,9,10,11/E:(2,3)(4,5)/rA:21nCCCCCCCCNNOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s8s9;d9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;0,-1,0;.866,-2.5,0;0,-2,0;1.7321,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL107003

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107003.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107003.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107003.sdf

Formula	C₈H₉FN₂O
MW	168.17
InChIKey	MJELNUZGIUQWAW-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	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.9389
PSA	32.67
MR	43.807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.93654
PM7_Total_Energy_ev	-2234.79232
PM7_Electronic_Energy_ev	-10763.78938
PM7_Dipole_Debye	4.68981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	197.68
PM7_COSMO_Volue_cubic_ang	200.7
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	9.051
PM7_Global_Hardness_ev	4.5255
PM7_Global_Softness_ev	0.22097005855706553
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.131375
PM7_Electrophilicity_ev	2.652204203955364
OPENEYE_Name	~{N}-[(4-fluorophenyl)methyl]-~{N}-methyl-nitrous amide
SMILES	c1cc(ccc1CN(C)N=O)F
Canonical_SMILES	O=NN(Cc1ccc(cc1)F)C
InChI	1/C8H9FN2O/c1-11(10-12)6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChI_3D	1S/C8H9FN2O/c1-11(10-12)6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,12,9,10,11/E:(2,3)(4,5)/rA:21nCCCCCCCCNNOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s8s9;d9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;0,-1,0;.866,-2.5,0;0,-2,0;1.7321,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL107003
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107003.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107003.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107003.sdf