CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104578_p0 (4757)

Formula C₁₉H₂₂FN₃O

MW 327.4

InChIKey FWFUQMYEGCASTF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

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 2.45

logP 2.7715

PSA 35.58

MR 99.9842

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.65757

PM7_Total_Energy_ev -3949.46122

PM7_Electronic_Energy_ev -28156.93595

PM7_Dipole_Debye 3.3141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.05

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 364.07

PM7_COSMO_Volue_cubic_ang 403.69

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.05

PM7_Energy_Gap_ev 7.296

PM7_Global_Hardness_ev 3.648

PM7_Global_Softness_ev 0.2741228070175439

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -0.912

PM7_Electrophilicity_ev 2.655921600877193

OPENEYE_Name 4-fluoro-~{N}-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide

SMILES c1ccc(cc1)N2CCN(CC2)CCNC(=O)c3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)C(=O)NCCN1CCN(CC1)c1ccccc1

InChI 1/C19H22FN3O/c20-17-8-6-16(7-9-17)19(24)21-10-11-22-12-14-23(15-13-22)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,21,24)/f/h21H

InChI_3D 1S/C19H22FN3O/c20-17-8-6-16(7-9-17)19(24)21-10-11-22-12-14-23(15-13-22)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,21,24)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,19,18,16,17,14,15,10,12,11,13,24,22,21,20,23/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s14;s15;;s18;s11s14s15;s16s17s18;s13s19;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.8661,6.5101,0;.8689,6.5101,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.8661,7.5153,0;.8689,7.5153,0;.0014,6.0126,0;.8674,-1.4976,0;.0014,8.023,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;.0014,9.023,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.2988,6.2595,0;1.3015,6.2595,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-1.2999,7.764,0;1.3026,7.764,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;

Duplicates CHEMBL104578_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104578_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104578_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104578_p0.sdf

Formula	C₁₉H₂₂FN₃O
MW	327.4
InChIKey	FWFUQMYEGCASTF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
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	2.45
logP	2.7715
PSA	35.58
MR	99.9842
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.65757
PM7_Total_Energy_ev	-3949.46122
PM7_Electronic_Energy_ev	-28156.93595
PM7_Dipole_Debye	3.3141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.05
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	364.07
PM7_COSMO_Volue_cubic_ang	403.69
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.05
PM7_Energy_Gap_ev	7.296
PM7_Global_Hardness_ev	3.648
PM7_Global_Softness_ev	0.2741228070175439
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-0.912
PM7_Electrophilicity_ev	2.655921600877193
OPENEYE_Name	4-fluoro-~{N}-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
SMILES	c1ccc(cc1)N2CCN(CC2)CCNC(=O)c3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)NCCN1CCN(CC1)c1ccccc1
InChI	1/C19H22FN3O/c20-17-8-6-16(7-9-17)19(24)21-10-11-22-12-14-23(15-13-22)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,21,24)/f/h21H
InChI_3D	1S/C19H22FN3O/c20-17-8-6-16(7-9-17)19(24)21-10-11-22-12-14-23(15-13-22)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,21,24)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,19,18,16,17,14,15,10,12,11,13,24,22,21,20,23/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s14;s15;;s18;s11s14s15;s16s17s18;s13s19;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.8661,6.5101,0;.8689,6.5101,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.8661,7.5153,0;.8689,7.5153,0;.0014,6.0126,0;.8674,-1.4976,0;.0014,8.023,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;.0014,9.023,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.2988,6.2595,0;1.3015,6.2595,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-1.2999,7.764,0;1.3026,7.764,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;
Duplicates	CHEMBL104578_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104578_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104578_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104578_p0.sdf