CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183384_p0 (98195)

Formula C₂₂H₂₇FN₂O₂

MW 370.47

InChIKey NYISTOZKVCMVEL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.4501

PSA 32.78

MR 109.532

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.9188

PM7_Total_Energy_ev -4494.11511

PM7_Electronic_Energy_ev -36340.68805

PM7_Dipole_Debye 6.52814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 404.49

PM7_COSMO_Volue_cubic_ang 464.87

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.3690003698645725

OPENEYE_Name ~{N}-(2-fluorophenyl)-2-methoxy-~{N}-[1-(2-phenylethyl)-4-piperidyl]acetamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(c3ccccc3F)C(=O)COC

Canonical_SMILES COCC(=O)N(c1ccccc1F)C1CCN(CC1)CCc1ccccc1

InChI 1/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3

InChI_3D 1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3

AuxInfo 1/0/N:19,1,2,3,5,4,6,7,9,8,20,14,15,22,16,17,21,10,18,12,11,13,27,23,24,25,26/E:(3,4)(7,8)(12,13)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s14s15;;s10;s13;s20;s16s17s22;s11s13s18;d13;s19s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;.8282,-4.6937,0;-.1558,-4.8722,0;.8675,5.5181,0;-.8675,5.5181,0;1.1711,-3.7543,0;-.8034,-4.1034,0;0,5.0104,0;.5235,-2.9855,0;-.4671,-3.1562,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.0347,-3.469,0;0,4.0104,0;2.7506,-1.9356,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;3.3926,-2.7023,0;-1.1114,-2.3914,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.1504,-5.0761,0;-.3252,-5.3426,0;1.3012,5.2694,0;-1.3012,5.2694,0;1.6635,-3.6672,0;-1.2954,-4.1927,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.6514,-3.79,0;4.418,-3.1479,0;4.3557,-3.8523,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI183384_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183384_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183384_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183384_p0.sdf

Formula	C₂₂H₂₇FN₂O₂
MW	370.47
InChIKey	NYISTOZKVCMVEL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.4501
PSA	32.78
MR	109.532
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.9188
PM7_Total_Energy_ev	-4494.11511
PM7_Electronic_Energy_ev	-36340.68805
PM7_Dipole_Debye	6.52814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	404.49
PM7_COSMO_Volue_cubic_ang	464.87
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.3690003698645725
OPENEYE_Name	~{N}-(2-fluorophenyl)-2-methoxy-~{N}-[1-(2-phenylethyl)-4-piperidyl]acetamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(c3ccccc3F)C(=O)COC
Canonical_SMILES	COCC(=O)N(c1ccccc1F)C1CCN(CC1)CCc1ccccc1
InChI	1/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3
InChI_3D	1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3
AuxInfo	1/0/N:19,1,2,3,5,4,6,7,9,8,20,14,15,22,16,17,21,10,18,12,11,13,27,23,24,25,26/E:(3,4)(7,8)(12,13)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s14s15;;s10;s13;s20;s16s17s22;s11s13s18;d13;s19s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;.8282,-4.6937,0;-.1558,-4.8722,0;.8675,5.5181,0;-.8675,5.5181,0;1.1711,-3.7543,0;-.8034,-4.1034,0;0,5.0104,0;.5235,-2.9855,0;-.4671,-3.1562,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.0347,-3.469,0;0,4.0104,0;2.7506,-1.9356,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;3.3926,-2.7023,0;-1.1114,-2.3914,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.1504,-5.0761,0;-.3252,-5.3426,0;1.3012,5.2694,0;-1.3012,5.2694,0;1.6635,-3.6672,0;-1.2954,-4.1927,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.6514,-3.79,0;4.418,-3.1479,0;4.3557,-3.8523,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI183384_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183384_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183384_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183384_p0.sdf