CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188759_s0 (103052)

Formula C₁₂H₁₅F₂NO

MW 227.26

InChIKey LYMXRHCGCDCRLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 3.5039

PSA 21.59

MR 60.129

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.18155

PM7_Total_Energy_ev -3088.04616

PM7_Electronic_Energy_ev -17789.2247

PM7_Dipole_Debye 1.0976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 260.11

PM7_COSMO_Volue_cubic_ang 275.92

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 2.9007276385375946

OPENEYE_Name (~{E})-1-(2,6-difluorophenyl)-~{N}-[(1~{R})-1-methylpropoxy]ethanimine

SMILES c1cc(c(c(c1)F)C(=NOC(C)CC)C)F

Canonical_SMILES CC[C@H](O/N=C(/c1c(F)cccc1F)C)C

InChI 1/C12H15F2NO/c1-4-8(2)16-15-9(3)12-10(13)6-5-7-11(12)14/h5-8H,4H2,1-3H3

InChI_3D 1S/C12H15F2NO/c1-4-8(2)16-15-9(3)12-10(13)6-5-7-11(12)14/h5-8H,4H2,1-3H3/b15-9+/t8-/m1/s1

AuxInfo 1/0/N:9,10,8,11,1,2,3,12,7,5,6,4,15,16,13,14/E:(6,7)(10,11)(13,14)/rA:31cCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;;;s9;s10s11;w7;s12s13;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.456,-1.7341,0;3.9637,.8596,0;2.9586,-.8695,0;3.4611,-.005,0;2.5995,1.4976,0;2.5966,.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.0238,-1.4828,0;2.8883,-1.9853,0;2.2048,-2.1663,0;3.5314,1.1109,0;4.396,.6083,0;4.215,1.2919,0;3.3909,-1.1208,0;2.5263,-.6182,0;3.8934,-.2562,0;

Duplicates ChEBI188759_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188759_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188759_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188759_s0.sdf

Formula	C₁₂H₁₅F₂NO
MW	227.26
InChIKey	LYMXRHCGCDCRLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	3.5039
PSA	21.59
MR	60.129
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.18155
PM7_Total_Energy_ev	-3088.04616
PM7_Electronic_Energy_ev	-17789.2247
PM7_Dipole_Debye	1.0976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	260.11
PM7_COSMO_Volue_cubic_ang	275.92
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	2.9007276385375946
OPENEYE_Name	(~{E})-1-(2,6-difluorophenyl)-~{N}-[(1~{R})-1-methylpropoxy]ethanimine
SMILES	c1cc(c(c(c1)F)C(=NOC(C)CC)C)F
Canonical_SMILES	CC[C@H](O/N=C(/c1c(F)cccc1F)C)C
InChI	1/C12H15F2NO/c1-4-8(2)16-15-9(3)12-10(13)6-5-7-11(12)14/h5-8H,4H2,1-3H3
InChI_3D	1S/C12H15F2NO/c1-4-8(2)16-15-9(3)12-10(13)6-5-7-11(12)14/h5-8H,4H2,1-3H3/b15-9+/t8-/m1/s1
AuxInfo	1/0/N:9,10,8,11,1,2,3,12,7,5,6,4,15,16,13,14/E:(6,7)(10,11)(13,14)/rA:31cCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;;;s9;s10s11;w7;s12s13;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.456,-1.7341,0;3.9637,.8596,0;2.9586,-.8695,0;3.4611,-.005,0;2.5995,1.4976,0;2.5966,.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.0238,-1.4828,0;2.8883,-1.9853,0;2.2048,-2.1663,0;3.5314,1.1109,0;4.396,.6083,0;4.215,1.2919,0;3.3909,-1.1208,0;2.5263,-.6182,0;3.8934,-.2562,0;
Duplicates	ChEBI188759_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188759_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188759_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188759_s0.sdf