CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194056_p7 (2536624)

Formula C₁₀H₁₃FNO

MW 182.22

InChIKey QECALCOIXVDTFH-RSYHCHPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 13

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 1.21

logP 1.1607

PSA 36.87

MR 50.8971

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.43

PM7_Total_Energy_ev -2343.2826

PM7_Electronic_Energy_ev -12498.98875

PM7_Dipole_Debye 9.18823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.173

PM7_LUMO_Energy_ev -4.371

PM7_COSMO_Area_square_ang 221.14

PM7_COSMO_Volue_cubic_ang 226.96

PM7_Electron_Affinity_ev 4.371

PM7_Ionization_Energy_ev 12.173

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -8.272

PM7_Electronigativity_ev 8.272

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 8.770313253012048

OPENEYE_Name [(~{E})-3-fluoro-2-(phenoxymethyl)allyl]ammonium

SMILES c1ccc(cc1)OCC(=CF)C[NH3+]

Canonical_SMILES [NH3+]C/C(=CF)/COc1ccccc1

InChI 1/C10H12FNO/c11-6-9(7-12)8-13-10-4-2-1-3-5-10/h1-6H,7-8,12H2/p+1/fC10H13FNO/h12H/q+1

InChI_3D 1S/C10H12FNO/c11-6-9(7-12)8-13-10-4-2-1-3-5-10/h1-6H,7-8,12H2/p+1/b9-6+

AuxInfo 1/1/N:1,2,3,4,5,7,9,10,8,6,13,11,12/E:(2,3)(4,5)/F:m/E:m/rA:26nCCCCCCCCCCN+OFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s8;s8;s9;s6s10;s7;s1;s2;s3;s4;s5;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;-2.5981,3.5104,0;-1.7321,4.0104,0;-1.7321,5.0104,0;-.866,3.5104,0;-1.7321,6.0104,0;0,3.0104,0;-2.5981,2.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0311,3.7604,0;-2.2321,5.0104,0;-1.2321,5.0104,0;-.616,3.9434,0;-1.116,3.0774,0;-2.2321,6.0104,0;-1.2321,6.0104,0;-1.7321,6.5104,0;

Duplicates CHEMBL5194056_p7;CHEMBL5201033_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194056_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194056_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194056_p7.sdf

Formula	C₁₀H₁₃FNO
MW	182.22
InChIKey	QECALCOIXVDTFH-RSYHCHPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	13
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	1.21
logP	1.1607
PSA	36.87
MR	50.8971
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.43
PM7_Total_Energy_ev	-2343.2826
PM7_Electronic_Energy_ev	-12498.98875
PM7_Dipole_Debye	9.18823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.173
PM7_LUMO_Energy_ev	-4.371
PM7_COSMO_Area_square_ang	221.14
PM7_COSMO_Volue_cubic_ang	226.96
PM7_Electron_Affinity_ev	4.371
PM7_Ionization_Energy_ev	12.173
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-8.272
PM7_Electronigativity_ev	8.272
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	8.770313253012048
OPENEYE_Name	[(~{E})-3-fluoro-2-(phenoxymethyl)allyl]ammonium
SMILES	c1ccc(cc1)OCC(=CF)C[NH3+]
Canonical_SMILES	[NH3+]C/C(=CF)/COc1ccccc1
InChI	1/C10H12FNO/c11-6-9(7-12)8-13-10-4-2-1-3-5-10/h1-6H,7-8,12H2/p+1/fC10H13FNO/h12H/q+1
InChI_3D	1S/C10H12FNO/c11-6-9(7-12)8-13-10-4-2-1-3-5-10/h1-6H,7-8,12H2/p+1/b9-6+
AuxInfo	1/1/N:1,2,3,4,5,7,9,10,8,6,13,11,12/E:(2,3)(4,5)/F:m/E:m/rA:26nCCCCCCCCCCN+OFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s8;s8;s9;s6s10;s7;s1;s2;s3;s4;s5;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;-2.5981,3.5104,0;-1.7321,4.0104,0;-1.7321,5.0104,0;-.866,3.5104,0;-1.7321,6.0104,0;0,3.0104,0;-2.5981,2.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0311,3.7604,0;-2.2321,5.0104,0;-1.2321,5.0104,0;-.616,3.9434,0;-1.116,3.0774,0;-2.2321,6.0104,0;-1.2321,6.0104,0;-1.7321,6.5104,0;
Duplicates	CHEMBL5194056_p7;CHEMBL5201033_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194056_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194056_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194056_p7.sdf