CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188514 (102821)

Formula C₁₀H₁₂F₂N₂O

MW 214.22

InChIKey DTUIJCOXMWDNMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.9208

PSA 25.36

MR 55.032

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.20247

PM7_Total_Energy_ev -2988.70213

PM7_Electronic_Energy_ev -15998.98375

PM7_Dipole_Debye 3.04213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 228.85

PM7_COSMO_Volue_cubic_ang 238.7

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.496205121436114

OPENEYE_Name 4-[5-(difluoromethyl)-2-pyridyl]morpholine

SMILES c1cc(ncc1C(F)F)N2CCOCC2

Canonical_SMILES FC(c1ccc(nc1)N1CCOCC1)F

InChI 1/C10H12F2N2O/c11-10(12)8-1-2-9(13-7-8)14-3-5-15-6-4-14/h1-2,7,10H,3-6H2

InChI_3D 1S/C10H12F2N2O/c11-10(12)8-1-2-9(13-7-8)14-3-5-15-6-4-14/h1-2,7,10H,3-6H2

AuxInfo 1/0/N:1,2,6,7,8,9,3,4,5,10,14,15,11,12,13/E:(3,4)(5,6)(11,12)/rA:27nCCCCCCCCCCNNOFFHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6;s7;s4;s3d5;s5s6s7;s8s9;s10;s10;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;1.7328,-.0038,0;0,2.0104,0;-1.735,2.0001,0;-3.479,3.0002,0;2.2341,.8615,0;1.2315,-.8691,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.2748,1.1136,0;-2.918,1.1108,0;-1.565,3.4704,0;-1.2426,2.9139,0;-3.6388,1.5244,0;-3.9631,2.0785,0;-2.9281,3.8835,0;-2.286,3.8835,0;2.1654,-.2544,0;

Duplicates ChEBI188514

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188514.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188514.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188514.sdf

Formula	C₁₀H₁₂F₂N₂O
MW	214.22
InChIKey	DTUIJCOXMWDNMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.9208
PSA	25.36
MR	55.032
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.20247
PM7_Total_Energy_ev	-2988.70213
PM7_Electronic_Energy_ev	-15998.98375
PM7_Dipole_Debye	3.04213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	228.85
PM7_COSMO_Volue_cubic_ang	238.7
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.496205121436114
OPENEYE_Name	4-[5-(difluoromethyl)-2-pyridyl]morpholine
SMILES	c1cc(ncc1C(F)F)N2CCOCC2
Canonical_SMILES	FC(c1ccc(nc1)N1CCOCC1)F
InChI	1/C10H12F2N2O/c11-10(12)8-1-2-9(13-7-8)14-3-5-15-6-4-14/h1-2,7,10H,3-6H2
InChI_3D	1S/C10H12F2N2O/c11-10(12)8-1-2-9(13-7-8)14-3-5-15-6-4-14/h1-2,7,10H,3-6H2
AuxInfo	1/0/N:1,2,6,7,8,9,3,4,5,10,14,15,11,12,13/E:(3,4)(5,6)(11,12)/rA:27nCCCCCCCCCCNNOFFHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6;s7;s4;s3d5;s5s6s7;s8s9;s10;s10;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;1.7328,-.0038,0;0,2.0104,0;-1.735,2.0001,0;-3.479,3.0002,0;2.2341,.8615,0;1.2315,-.8691,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.2748,1.1136,0;-2.918,1.1108,0;-1.565,3.4704,0;-1.2426,2.9139,0;-3.6388,1.5244,0;-3.9631,2.0785,0;-2.9281,3.8835,0;-2.286,3.8835,0;2.1654,-.2544,0;
Duplicates	ChEBI188514
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188514.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188514.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188514.sdf