CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198317_p0 (2541235)

Formula C₁₀H₁₁F₂NO

MW 199.2

InChIKey QKYYQNSBMPNWOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.7169

PSA 35.25

MR 49.5974

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.49476

PM7_Total_Energy_ev -2788.26049

PM7_Electronic_Energy_ev -13864.71102

PM7_Dipole_Debye 4.72173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 230.21

PM7_COSMO_Volue_cubic_ang 234.09

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.899

PM7_Global_Hardness_ev 4.4495

PM7_Global_Softness_ev 0.2247443532981234

PM7_Chemical_Potential_ev -4.6555

PM7_Electronigativity_ev 4.6555

PM7_Back_Donation_Energy_ev -1.112375

PM7_Electrophilicity_ev 2.4355186256882795

OPENEYE_Name (~{Z})-3-fluoro-2-[(4-fluorophenoxy)methyl]prop-2-en-1-amine

SMILES c1cc(ccc1OCC(=CF)CN)F

Canonical_SMILES NC/C(=C/F)/COc1ccc(cc1)F

InChI 1/C10H11F2NO/c11-5-8(6-13)7-14-10-3-1-9(12)2-4-10/h1-5H,6-7,13H2

InChI_3D 1S/C10H11F2NO/c11-5-8(6-13)7-14-10-3-1-9(12)2-4-10/h1-5H,6-7,13H2/b8-5-

AuxInfo 1/0/N:3,4,1,2,7,9,10,8,6,5,14,13,11,12/E:(1,2)(3,4)/rA:25nCCCCCCCCCCNOFFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s8;s8;s9;s5s10;s6;s7;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-1.5,0;1.7321,-2,0;1.7321,-3,0;.866,-1.5,0;1.7321,-4,0;0,-1,0;0,3.0104,0;2.5981,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0311,-1.75,0;2.2321,-3,0;1.2321,-3,0;.616,-1.933,0;1.116,-1.067,0;2.1651,-4.25,0;1.299,-4.25,0;

Duplicates CHEMBL5198317_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198317_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198317_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198317_p0.sdf

Formula	C₁₀H₁₁F₂NO
MW	199.2
InChIKey	QKYYQNSBMPNWOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.7169
PSA	35.25
MR	49.5974
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.49476
PM7_Total_Energy_ev	-2788.26049
PM7_Electronic_Energy_ev	-13864.71102
PM7_Dipole_Debye	4.72173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	230.21
PM7_COSMO_Volue_cubic_ang	234.09
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.899
PM7_Global_Hardness_ev	4.4495
PM7_Global_Softness_ev	0.2247443532981234
PM7_Chemical_Potential_ev	-4.6555
PM7_Electronigativity_ev	4.6555
PM7_Back_Donation_Energy_ev	-1.112375
PM7_Electrophilicity_ev	2.4355186256882795
OPENEYE_Name	(~{Z})-3-fluoro-2-[(4-fluorophenoxy)methyl]prop-2-en-1-amine
SMILES	c1cc(ccc1OCC(=CF)CN)F
Canonical_SMILES	NC/C(=C/F)/COc1ccc(cc1)F
InChI	1/C10H11F2NO/c11-5-8(6-13)7-14-10-3-1-9(12)2-4-10/h1-5H,6-7,13H2
InChI_3D	1S/C10H11F2NO/c11-5-8(6-13)7-14-10-3-1-9(12)2-4-10/h1-5H,6-7,13H2/b8-5-
AuxInfo	1/0/N:3,4,1,2,7,9,10,8,6,5,14,13,11,12/E:(1,2)(3,4)/rA:25nCCCCCCCCCCNOFFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s8;s8;s9;s5s10;s6;s7;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-1.5,0;1.7321,-2,0;1.7321,-3,0;.866,-1.5,0;1.7321,-4,0;0,-1,0;0,3.0104,0;2.5981,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0311,-1.75,0;2.2321,-3,0;1.2321,-3,0;.616,-1.933,0;1.116,-1.067,0;2.1651,-4.25,0;1.299,-4.25,0;
Duplicates	CHEMBL5198317_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198317_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198317_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198317_p0.sdf