CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198317_p7 (2541236)

Formula C₁₀H₁₂F₂NO

MW 200.21

InChIKey QKYYQNSBMPNWOO-FNVLHSNANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 1.2998

PSA 36.87

MR 50.8551

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.1881

PM7_Total_Energy_ev -2795.24464

PM7_Electronic_Energy_ev -14307.05897

PM7_Dipole_Debye 15.60808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.229

PM7_LUMO_Energy_ev -4.489

PM7_COSMO_Area_square_ang 229.18

PM7_COSMO_Volue_cubic_ang 235.6

PM7_Electron_Affinity_ev 4.489

PM7_Ionization_Energy_ev 12.229

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -8.359

PM7_Electronigativity_ev 8.359

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 9.027504005167959

OPENEYE_Name [(~{Z})-3-fluoro-2-[(4-fluorophenoxy)methyl]allyl]ammonium

SMILES c1cc(ccc1OCC(=CF)C[NH3+])F

Canonical_SMILES F/C=C(COc1ccc(cc1)F)/C[NH3+]

InChI 1/C10H11F2NO/c11-5-8(6-13)7-14-10-3-1-9(12)2-4-10/h1-5H,6-7,13H2/p+1/fC10H12F2NO/h13H/q+1

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

AuxInfo 1/1/N:3,4,1,2,7,9,10,8,6,5,14,13,11,12/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCN+OFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s8;s8;s9;s5s10;s6;s7;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;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;1.2321,-3,0;2.2321,-3,0;.616,-1.933,0;1.116,-1.067,0;1.2321,-4,0;2.2321,-4,0;1.7321,-4.5,0;

Duplicates CHEMBL5198317_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198317_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198317_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198317_p7.sdf

Formula	C₁₀H₁₂F₂NO
MW	200.21
InChIKey	QKYYQNSBMPNWOO-FNVLHSNANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	1.2998
PSA	36.87
MR	50.8551
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.1881
PM7_Total_Energy_ev	-2795.24464
PM7_Electronic_Energy_ev	-14307.05897
PM7_Dipole_Debye	15.60808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.229
PM7_LUMO_Energy_ev	-4.489
PM7_COSMO_Area_square_ang	229.18
PM7_COSMO_Volue_cubic_ang	235.6
PM7_Electron_Affinity_ev	4.489
PM7_Ionization_Energy_ev	12.229
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-8.359
PM7_Electronigativity_ev	8.359
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	9.027504005167959
OPENEYE_Name	[(~{Z})-3-fluoro-2-[(4-fluorophenoxy)methyl]allyl]ammonium
SMILES	c1cc(ccc1OCC(=CF)C[NH3+])F
Canonical_SMILES	F/C=C(COc1ccc(cc1)F)/C[NH3+]
InChI	1/C10H11F2NO/c11-5-8(6-13)7-14-10-3-1-9(12)2-4-10/h1-5H,6-7,13H2/p+1/fC10H12F2NO/h13H/q+1
InChI_3D	1S/C10H11F2NO/c11-5-8(6-13)7-14-10-3-1-9(12)2-4-10/h1-5H,6-7,13H2/p+1/b8-5-
AuxInfo	1/1/N:3,4,1,2,7,9,10,8,6,5,14,13,11,12/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCN+OFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s8;s8;s9;s5s10;s6;s7;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;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;1.2321,-3,0;2.2321,-3,0;.616,-1.933,0;1.116,-1.067,0;1.2321,-4,0;2.2321,-4,0;1.7321,-4.5,0;
Duplicates	CHEMBL5198317_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198317_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198317_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198317_p7.sdf