CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194056_p0 (2536623)

Formula C₁₀H₁₂FNO

MW 181.21

InChIKey QECALCOIXVDTFH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

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 1.55

logP 2.5778

PSA 35.25

MR 49.6394

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.94998

PM7_Total_Energy_ev -2336.1078

PM7_Electronic_Energy_ev -12057.59444

PM7_Dipole_Debye 0.97457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev 0.115

PM7_COSMO_Area_square_ang 223.07

PM7_COSMO_Volue_cubic_ang 225.15

PM7_Electron_Affinity_ev -0.115

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 9.179

PM7_Global_Hardness_ev 4.5895

PM7_Global_Softness_ev 0.2178886588953045

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -1.147375

PM7_Electrophilicity_ev 2.181190788756945

OPENEYE_Name (~{E})-3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine

SMILES c1ccc(cc1)OCC(=CF)CN

Canonical_SMILES NC/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

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

AuxInfo 1/0/N:1,2,3,4,5,7,9,10,8,6,13,11,12/E:(2,3)(4,5)/rA:25nCCCCCCCCCCNOFHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s8;s8;s9;s6s10;s7;s1;s2;s3;s4;s5;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;-2.5981,3.5104,0;-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;-2.1651,6.2604,0;-1.299,6.2604,0;

Duplicates CHEMBL5194056_p0;CHEMBL5201033_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194056_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194056_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194056_p0.sdf

Formula	C₁₀H₁₂FNO
MW	181.21
InChIKey	QECALCOIXVDTFH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
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	1.55
logP	2.5778
PSA	35.25
MR	49.6394
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.94998
PM7_Total_Energy_ev	-2336.1078
PM7_Electronic_Energy_ev	-12057.59444
PM7_Dipole_Debye	0.97457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	0.115
PM7_COSMO_Area_square_ang	223.07
PM7_COSMO_Volue_cubic_ang	225.15
PM7_Electron_Affinity_ev	-0.115
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	9.179
PM7_Global_Hardness_ev	4.5895
PM7_Global_Softness_ev	0.2178886588953045
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-1.147375
PM7_Electrophilicity_ev	2.181190788756945
OPENEYE_Name	(~{E})-3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
SMILES	c1ccc(cc1)OCC(=CF)CN
Canonical_SMILES	NC/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
InChI_3D	1S/C10H12FNO/c11-6-9(7-12)8-13-10-4-2-1-3-5-10/h1-6H,7-8,12H2/b9-6+
AuxInfo	1/0/N:1,2,3,4,5,7,9,10,8,6,13,11,12/E:(2,3)(4,5)/rA:25nCCCCCCCCCCNOFHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s8;s8;s9;s6s10;s7;s1;s2;s3;s4;s5;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;-2.5981,3.5104,0;-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;-2.1651,6.2604,0;-1.299,6.2604,0;
Duplicates	CHEMBL5194056_p0;CHEMBL5201033_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194056_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194056_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194056_p0.sdf