CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187189_p0 (2529085)

Formula C₂₃H₂₉FN₂O₂

MW 384.49

InChIKey LLTSRXXFKBIVDH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

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 3.67

logP 3.4457

PSA 32.78

MR 112.801

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.84482

PM7_Total_Energy_ev -4644.19956

PM7_Electronic_Energy_ev -38033.42382

PM7_Dipole_Debye 5.84992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 424.16

PM7_COSMO_Volue_cubic_ang 488.93

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 2.494520925110132

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

SMILES c1ccc(cc1)CCN2CCC(CC2)N(C(=O)COC)Cc3ccc(cc3)F

Canonical_SMILES COCC(=O)N(C1CCN(CC1)CCc1ccccc1)Cc1ccc(cc1)F

InChI 1/C23H29FN2O2/c1-28-18-23(27)26(17-20-7-9-21(24)10-8-20)22-12-15-25(16-13-22)14-11-19-5-3-2-4-6-19/h2-10,22H,11-18H2,1H3

InChI_3D 1S/C23H29FN2O2/c1-28-18-23(27)26(17-20-7-9-21(24)10-8-20)22-12-15-25(16-13-22)14-11-19-5-3-2-4-6-19/h2-10,22H,11-18H2,1H3

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,20,14,15,23,16,17,21,22,10,11,12,18,13,28,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;s10;s11;s13;s20;s16s17s23;s13s18s21;d13;s19s22;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;s23;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;.8675,5.5181,0;-.8675,5.5181,0;3.4337,-.0559,0;3.7334,-1.7648,0;4.4238,.1177,0;4.7235,-1.5912,0;0,5.0104,0;3.0935,-.9963,0;5.0737,-.6491,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.1743,-2.7991,0;0,4.0104,0;2.1086,-1.169,0;-.2043,-2.4537,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-1.1893,-2.6264,0;6.0587,-.4764,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3012,5.2694,0;-1.3012,5.2694,0;3.1122,.327,0;3.5612,-2.2343,0;4.5939,.5879,0;5.0434,-1.9755,0;-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;-2.0879,-3.2916,0;-2.2606,-2.3066,0;-2.6668,-2.8855,0;.5,4.0104,0;-.5,4.0104,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5187189_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187189_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187189_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187189_p0.sdf

Formula	C₂₃H₂₉FN₂O₂
MW	384.49
InChIKey	LLTSRXXFKBIVDH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
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	3.67
logP	3.4457
PSA	32.78
MR	112.801
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.84482
PM7_Total_Energy_ev	-4644.19956
PM7_Electronic_Energy_ev	-38033.42382
PM7_Dipole_Debye	5.84992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	424.16
PM7_COSMO_Volue_cubic_ang	488.93
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	2.494520925110132
OPENEYE_Name	~{N}-[(4-fluorophenyl)methyl]-2-methoxy-~{N}-[1-(2-phenylethyl)-4-piperidyl]acetamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(C(=O)COC)Cc3ccc(cc3)F
Canonical_SMILES	COCC(=O)N(C1CCN(CC1)CCc1ccccc1)Cc1ccc(cc1)F
InChI	1/C23H29FN2O2/c1-28-18-23(27)26(17-20-7-9-21(24)10-8-20)22-12-15-25(16-13-22)14-11-19-5-3-2-4-6-19/h2-10,22H,11-18H2,1H3
InChI_3D	1S/C23H29FN2O2/c1-28-18-23(27)26(17-20-7-9-21(24)10-8-20)22-12-15-25(16-13-22)14-11-19-5-3-2-4-6-19/h2-10,22H,11-18H2,1H3
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,20,14,15,23,16,17,21,22,10,11,12,18,13,28,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;s10;s11;s13;s20;s16s17s23;s13s18s21;d13;s19s22;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;s23;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;.8675,5.5181,0;-.8675,5.5181,0;3.4337,-.0559,0;3.7334,-1.7648,0;4.4238,.1177,0;4.7235,-1.5912,0;0,5.0104,0;3.0935,-.9963,0;5.0737,-.6491,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.1743,-2.7991,0;0,4.0104,0;2.1086,-1.169,0;-.2043,-2.4537,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-1.1893,-2.6264,0;6.0587,-.4764,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3012,5.2694,0;-1.3012,5.2694,0;3.1122,.327,0;3.5612,-2.2343,0;4.5939,.5879,0;5.0434,-1.9755,0;-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;-2.0879,-3.2916,0;-2.2606,-2.3066,0;-2.6668,-2.8855,0;.5,4.0104,0;-.5,4.0104,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5187189_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187189_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187189_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187189_p0.sdf