CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183384_p7 (98196)

Formula C₂₂H₂₈FN₂O₂

MW 371.48

InChIKey NYISTOZKVCMVEL-IBJMMLFTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.6643

PSA 33.98

MR 110.495

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.50087

PM7_Total_Energy_ev -4501.71149

PM7_Electronic_Energy_ev -37428.49561

PM7_Dipole_Debye 9.52356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.478

PM7_LUMO_Energy_ev -3.654

PM7_COSMO_Area_square_ang 394.29

PM7_COSMO_Volue_cubic_ang 469.98

PM7_Electron_Affinity_ev 3.654

PM7_Ionization_Energy_ev 11.478

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -7.566

PM7_Electronigativity_ev 7.566

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 7.316507668711656

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

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3ccccc3F)C(=O)COC

Canonical_SMILES COCC(=O)N(c1ccccc1F)[C@@H]1CC[N@H+](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/p+1/fC22H28FN2O2/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.8282,-4.6937,0;-.1558,-4.8722,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.1711,-3.7543,0;-.8034,-4.1034,0;-2.4161,4.8783,0;.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;-1.7718,4.1135,0;2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;3.3926,-2.7023,0;-1.1114,-2.3914,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;1.1504,-5.0761,0;-.3252,-5.3426,0;-1.5878,5.9148,0;-3.5781,4.238,0;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;-1.3894,4.4357,0;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates ChEBI183384_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183384_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183384_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183384_p7.sdf

Formula	C₂₂H₂₈FN₂O₂
MW	371.48
InChIKey	NYISTOZKVCMVEL-IBJMMLFTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.6643
PSA	33.98
MR	110.495
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.50087
PM7_Total_Energy_ev	-4501.71149
PM7_Electronic_Energy_ev	-37428.49561
PM7_Dipole_Debye	9.52356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.478
PM7_LUMO_Energy_ev	-3.654
PM7_COSMO_Area_square_ang	394.29
PM7_COSMO_Volue_cubic_ang	469.98
PM7_Electron_Affinity_ev	3.654
PM7_Ionization_Energy_ev	11.478
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-7.566
PM7_Electronigativity_ev	7.566
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	7.316507668711656
OPENEYE_Name	~{N}-(2-fluorophenyl)-2-methoxy-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]acetamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3ccccc3F)C(=O)COC
Canonical_SMILES	COCC(=O)N(c1ccccc1F)[C@@H]1CC[N@H+](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/p+1/fC22H28FN2O2/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.8282,-4.6937,0;-.1558,-4.8722,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.1711,-3.7543,0;-.8034,-4.1034,0;-2.4161,4.8783,0;.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;-1.7718,4.1135,0;2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;3.3926,-2.7023,0;-1.1114,-2.3914,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;1.1504,-5.0761,0;-.3252,-5.3426,0;-1.5878,5.9148,0;-3.5781,4.238,0;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;-1.3894,4.4357,0;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	ChEBI183384_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183384_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183384_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183384_p7.sdf