CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191081_p0 (2533358)

Formula C₂₃H₂₈F₂N₂O

MW 386.49

InChIKey CJUFOQCHHPXQRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

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 4.55

logP 4.3484

PSA 23.55

MR 111.674

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.95719

PM7_Total_Energy_ev -4802.00267

PM7_Electronic_Energy_ev -38532.59335

PM7_Dipole_Debye 3.49014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 416.8

PM7_COSMO_Volue_cubic_ang 483.09

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 2.732425805432723

OPENEYE_Name ~{N}-[(2,4-difluorophenyl)methyl]-~{N}-[1-(2-phenylethyl)-4-piperidyl]propanamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(C(=O)CC)Cc3ccc(cc3F)F

Canonical_SMILES CCC(=O)N(C1CCN(CC1)CCc1ccccc1)Cc1ccc(cc1F)F

InChI 1/C23H28F2N2O/c1-2-23(28)27(17-19-8-9-20(24)16-22(19)25)21-11-14-26(15-12-21)13-10-18-6-4-3-5-7-18/h3-9,16,21H,2,10-15,17H2,1H3

InChI_3D 1S/C23H28F2N2O/c1-2-23(28)27(17-19-8-9-20(24)16-22(19)25)21-11-14-26(15-12-21)13-10-18-6-4-3-5-7-18/h3-9,16,21H,2,10-15,17H2,1H3

AuxInfo 1/0/N:19,22,1,2,3,4,5,6,7,20,14,15,23,16,17,8,21,9,10,11,18,12,13,27,28,24,25,26/E:(4,5)(6,7)(11,12)(14,15)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;;;s14;s15;s14s15;;s9;s10;s13s19;s20;s16s17s23;s13s18s21;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;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;3.4355,-.051,0;4.4205,.1217,0;4.7251,-1.5864,0;0,5.0104,0;3.0935,-.9963,0;5.067,-.6412,0;3.7366,-1.7688,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1893,-2.6264,0;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;6.0512,-.4642,0;3.3964,-2.7092,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3012,5.2694,0;-1.3012,5.2694,0;3.1139,.3318,0;4.5905,.5919,0;5.0484,-1.9679,0;-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;-1.103,-3.1189,0;-1.2756,-2.1339,0;-1.6818,-2.7128,0;.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 CHEMBL5191081_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191081_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191081_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191081_p0.sdf

Formula	C₂₃H₂₈F₂N₂O
MW	386.49
InChIKey	CJUFOQCHHPXQRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
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	4.55
logP	4.3484
PSA	23.55
MR	111.674
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.95719
PM7_Total_Energy_ev	-4802.00267
PM7_Electronic_Energy_ev	-38532.59335
PM7_Dipole_Debye	3.49014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	416.8
PM7_COSMO_Volue_cubic_ang	483.09
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	2.732425805432723
OPENEYE_Name	~{N}-[(2,4-difluorophenyl)methyl]-~{N}-[1-(2-phenylethyl)-4-piperidyl]propanamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(C(=O)CC)Cc3ccc(cc3F)F
Canonical_SMILES	CCC(=O)N(C1CCN(CC1)CCc1ccccc1)Cc1ccc(cc1F)F
InChI	1/C23H28F2N2O/c1-2-23(28)27(17-19-8-9-20(24)16-22(19)25)21-11-14-26(15-12-21)13-10-18-6-4-3-5-7-18/h3-9,16,21H,2,10-15,17H2,1H3
InChI_3D	1S/C23H28F2N2O/c1-2-23(28)27(17-19-8-9-20(24)16-22(19)25)21-11-14-26(15-12-21)13-10-18-6-4-3-5-7-18/h3-9,16,21H,2,10-15,17H2,1H3
AuxInfo	1/0/N:19,22,1,2,3,4,5,6,7,20,14,15,23,16,17,8,21,9,10,11,18,12,13,27,28,24,25,26/E:(4,5)(6,7)(11,12)(14,15)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;;;s14;s15;s14s15;;s9;s10;s13s19;s20;s16s17s23;s13s18s21;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;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;3.4355,-.051,0;4.4205,.1217,0;4.7251,-1.5864,0;0,5.0104,0;3.0935,-.9963,0;5.067,-.6412,0;3.7366,-1.7688,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1893,-2.6264,0;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;6.0512,-.4642,0;3.3964,-2.7092,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3012,5.2694,0;-1.3012,5.2694,0;3.1139,.3318,0;4.5905,.5919,0;5.0484,-1.9679,0;-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;-1.103,-3.1189,0;-1.2756,-2.1339,0;-1.6818,-2.7128,0;.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	CHEMBL5191081_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191081_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191081_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191081_p0.sdf