CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187067_p0 (2528950)

Formula C₂₄H₃₂FN₅O₂

MW 441.55

InChIKey TVDHNIVPPBTXIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.4046

PSA 52.15

MR 134.803

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.04864

PM7_Total_Energy_ev -5365.68254

PM7_Electronic_Energy_ev -48362.91154

PM7_Dipole_Debye 5.78678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.07

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 447.47

PM7_COSMO_Volue_cubic_ang 539.93

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.07

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 2.4549425832559373

OPENEYE_Name ~{N}-(6-fluoro-2-pyridyl)-~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxamide

SMILES c1ccc(c(c1)N2CCN(CC2)CCN(c3cccc(n3)F)C(=O)N4CCCCC4)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCN(C(=O)N1CCCCC1)c1cccc(n1)F

InChI 1/C24H32FN5O2/c1-32-21-9-4-3-8-20(21)28-17-14-27(15-18-28)16-19-30(23-11-7-10-22(25)26-23)24(31)29-12-5-2-6-13-29/h3-4,7-11H,2,5-6,12-19H2,1H3

InChI_3D 1S/C24H32FN5O2/c1-32-21-9-4-3-8-20(21)28-17-14-27(15-18-28)16-19-30(23-11-7-10-22(25)26-23)24(31)29-12-5-2-6-13-29/h3-4,7-11H,2,5-6,12-19H2,1H3

AuxInfo 1/0/N:22,13,1,2,14,15,3,4,5,7,6,16,17,20,21,23,18,19,24,8,9,11,10,12,32,25,28,26,27,29,30,31/E:(5,6)(12,13)(14,15)(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;;;s13;s13;s14;s15;;;s18;s19;;;s23;d10s11;s8s18s19;s12s16s17;s20s21s23;s10s12s24;d12;s9s22;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-7.7897,-2.5281,0;-8.6601,-2.0357,0;;-6.9252,-2.0255,0;-8.6661,-1.0305,0;-.8675,.4975,0;.8675,.4975,0;-6.9311,-1.0203,0;-7.8016,-.5177,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7379,3.0001,0;-5.0001,4.8707,0;-5,3.8707,0;-4.137,5.3758,0;-4.128,3.3707,0;-3.265,4.8758,0;-6.0723,.4822,0;-5.2004,-1.0176,0;-5.2033,.9873,0;-4.3315,-.5125,0;-8.6764,.9771,0;-3.4641,.995,0;-2.5995,1.4976,0;0,2.0104,0;-6.0665,-.5177,0;-3.2561,3.8707,0;-4.3286,.4925,0;-1.735,2.0001,0;-.8734,3.5027,0;-7.8075,.4823,0;1.735,2.0001,0;-7.7868,-3.0281,0;-9.0913,-2.2889,0;0,-.5,0;-6.491,-2.2736,0;-9.1013,-.7844,0;-1.3001,.2469,0;1.3001,.2469,0;-5.1729,5.3399,0;-5.4923,4.7829,0;-5.4925,3.957,0;-5.1701,3.4005,0;-3.8171,5.7601,0;-4.4602,5.7572,0;-4.449,2.9873,0;-3.807,2.9873,0;-2.772,4.7923,0;-3.0963,5.3465,0;-6.5642,.393,0;-6.2451,.9514,0;-4.8783,-1.4,0;-5.5214,-1.401,0;-5.5266,1.3688,0;-4.8845,1.3725,0;-3.839,-.4261,0;-4.16,-.9821,0;-8.9239,.5427,0;-8.429,1.4116,0;-9.1109,1.2246,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3483,1.0653,0;

Duplicates CHEMBL5187067_p0;CHEMBL5198403_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187067_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187067_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187067_p0.sdf

Formula	C₂₄H₃₂FN₅O₂
MW	441.55
InChIKey	TVDHNIVPPBTXIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.4046
PSA	52.15
MR	134.803
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.04864
PM7_Total_Energy_ev	-5365.68254
PM7_Electronic_Energy_ev	-48362.91154
PM7_Dipole_Debye	5.78678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.07
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	447.47
PM7_COSMO_Volue_cubic_ang	539.93
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.07
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	2.4549425832559373
OPENEYE_Name	~{N}-(6-fluoro-2-pyridyl)-~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxamide
SMILES	c1ccc(c(c1)N2CCN(CC2)CCN(c3cccc(n3)F)C(=O)N4CCCCC4)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCN(C(=O)N1CCCCC1)c1cccc(n1)F
InChI	1/C24H32FN5O2/c1-32-21-9-4-3-8-20(21)28-17-14-27(15-18-28)16-19-30(23-11-7-10-22(25)26-23)24(31)29-12-5-2-6-13-29/h3-4,7-11H,2,5-6,12-19H2,1H3
InChI_3D	1S/C24H32FN5O2/c1-32-21-9-4-3-8-20(21)28-17-14-27(15-18-28)16-19-30(23-11-7-10-22(25)26-23)24(31)29-12-5-2-6-13-29/h3-4,7-11H,2,5-6,12-19H2,1H3
AuxInfo	1/0/N:22,13,1,2,14,15,3,4,5,7,6,16,17,20,21,23,18,19,24,8,9,11,10,12,32,25,28,26,27,29,30,31/E:(5,6)(12,13)(14,15)(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;;;s13;s13;s14;s15;;;s18;s19;;;s23;d10s11;s8s18s19;s12s16s17;s20s21s23;s10s12s24;d12;s9s22;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-7.7897,-2.5281,0;-8.6601,-2.0357,0;;-6.9252,-2.0255,0;-8.6661,-1.0305,0;-.8675,.4975,0;.8675,.4975,0;-6.9311,-1.0203,0;-7.8016,-.5177,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7379,3.0001,0;-5.0001,4.8707,0;-5,3.8707,0;-4.137,5.3758,0;-4.128,3.3707,0;-3.265,4.8758,0;-6.0723,.4822,0;-5.2004,-1.0176,0;-5.2033,.9873,0;-4.3315,-.5125,0;-8.6764,.9771,0;-3.4641,.995,0;-2.5995,1.4976,0;0,2.0104,0;-6.0665,-.5177,0;-3.2561,3.8707,0;-4.3286,.4925,0;-1.735,2.0001,0;-.8734,3.5027,0;-7.8075,.4823,0;1.735,2.0001,0;-7.7868,-3.0281,0;-9.0913,-2.2889,0;0,-.5,0;-6.491,-2.2736,0;-9.1013,-.7844,0;-1.3001,.2469,0;1.3001,.2469,0;-5.1729,5.3399,0;-5.4923,4.7829,0;-5.4925,3.957,0;-5.1701,3.4005,0;-3.8171,5.7601,0;-4.4602,5.7572,0;-4.449,2.9873,0;-3.807,2.9873,0;-2.772,4.7923,0;-3.0963,5.3465,0;-6.5642,.393,0;-6.2451,.9514,0;-4.8783,-1.4,0;-5.5214,-1.401,0;-5.5266,1.3688,0;-4.8845,1.3725,0;-3.839,-.4261,0;-4.16,-.9821,0;-8.9239,.5427,0;-8.429,1.4116,0;-9.1109,1.2246,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3483,1.0653,0;
Duplicates	CHEMBL5187067_p0;CHEMBL5198403_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187067_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187067_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187067_p0.sdf