CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195002 (108207)

Formula C₈H₉FN₂O

MW 168.17

InChIKey ISIFPVOJHJASJW-XGEAKUCANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 2.0852

PSA 55.12

MR 42.2711

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.74462

PM7_Total_Energy_ev -2237.77294

PM7_Electronic_Energy_ev -10716.52198

PM7_Dipole_Debye 4.23545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 195.81

PM7_COSMO_Volue_cubic_ang 195.65

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 9.475

PM7_Global_Hardness_ev 4.7375

PM7_Global_Softness_ev 0.21108179419525067

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -1.184375

PM7_Electrophilicity_ev 2.672934696569921

OPENEYE_Name (4-fluorophenyl)methylurea

SMILES c1cc(ccc1CNC(=O)N)F

Canonical_SMILES NC(=O)NCc1ccc(cc1)F

InChI 1/C8H9FN2O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)/f/h11H,10H2

InChI_3D 1S/C8H9FN2O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,12,9,10,11/E:(1,2)(3,4)/F:m/E:m/rA:21nCCCCCCCCNNOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s7s8;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;/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,-3.5,0;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;-.5,-1,0;.5,-1,0;-1.299,-3.75,0;-.433,-3.75,0;.433,-2.25,0;

Duplicates ChEBI195002

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195002.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195002.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195002.sdf

Formula	C₈H₉FN₂O
MW	168.17
InChIKey	ISIFPVOJHJASJW-XGEAKUCANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	2.0852
PSA	55.12
MR	42.2711
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.74462
PM7_Total_Energy_ev	-2237.77294
PM7_Electronic_Energy_ev	-10716.52198
PM7_Dipole_Debye	4.23545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	195.81
PM7_COSMO_Volue_cubic_ang	195.65
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	9.475
PM7_Global_Hardness_ev	4.7375
PM7_Global_Softness_ev	0.21108179419525067
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-1.184375
PM7_Electrophilicity_ev	2.672934696569921
OPENEYE_Name	(4-fluorophenyl)methylurea
SMILES	c1cc(ccc1CNC(=O)N)F
Canonical_SMILES	NC(=O)NCc1ccc(cc1)F
InChI	1/C8H9FN2O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)/f/h11H,10H2
InChI_3D	1S/C8H9FN2O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,12,9,10,11/E:(1,2)(3,4)/F:m/E:m/rA:21nCCCCCCCCNNOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s7s8;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;/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,-3.5,0;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;-.5,-1,0;.5,-1,0;-1.299,-3.75,0;-.433,-3.75,0;.433,-2.25,0;
Duplicates	ChEBI195002
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195002.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195002.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195002.sdf