CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104578_p7 (4758)

Formula C₁₉H₂₃FN₃O

MW 328.41

InChIKey FWFUQMYEGCASTF-AFVRNOCVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.9857

PSA 36.78

MR 100.947

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.93514

PM7_Total_Energy_ev -3956.70909

PM7_Electronic_Energy_ev -29166.87977

PM7_Dipole_Debye 10.42935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.208

PM7_LUMO_Energy_ev -3.708

PM7_COSMO_Area_square_ang 360.06

PM7_COSMO_Volue_cubic_ang 403.06

PM7_Electron_Affinity_ev 3.708

PM7_Ionization_Energy_ev 11.208

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -7.458

PM7_Electronigativity_ev 7.458

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 7.4162352

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

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCNC(=O)c3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)C(=O)NCC[NH+]1CCN(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)/p+1/fC19H23FN3O/h21-22H/q+1

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)/p+1

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:47nCCCCCCCCCCCCCCCCCCCNN+NOFHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-4.1613,4.7915,0;-2.8344,5.9093,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-4.8089,5.5603,0;-3.482,6.678,0;-3.1773,4.9699,0;.8674,-1.4976,0;-4.4725,6.5074,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.8733,3.2647,0;-5.1168,7.2722,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-4.3307,4.3211,0;-2.342,5.9963,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-5.3009,5.471,0;-3.3105,7.1477,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3785,4.8508,0;1.1895,1.895,0;

Duplicates CHEMBL104578_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104578_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104578_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104578_p7.sdf

Formula	C₁₉H₂₃FN₃O
MW	328.41
InChIKey	FWFUQMYEGCASTF-AFVRNOCVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.9857
PSA	36.78
MR	100.947
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.93514
PM7_Total_Energy_ev	-3956.70909
PM7_Electronic_Energy_ev	-29166.87977
PM7_Dipole_Debye	10.42935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.208
PM7_LUMO_Energy_ev	-3.708
PM7_COSMO_Area_square_ang	360.06
PM7_COSMO_Volue_cubic_ang	403.06
PM7_Electron_Affinity_ev	3.708
PM7_Ionization_Energy_ev	11.208
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-7.458
PM7_Electronigativity_ev	7.458
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	7.4162352
OPENEYE_Name	4-fluoro-~{N}-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCNC(=O)c3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)NCC[NH+]1CCN(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)/p+1/fC19H23FN3O/h21-22H/q+1
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)/p+1
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:47nCCCCCCCCCCCCCCCCCCCNN+NOFHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-4.1613,4.7915,0;-2.8344,5.9093,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-4.8089,5.5603,0;-3.482,6.678,0;-3.1773,4.9699,0;.8674,-1.4976,0;-4.4725,6.5074,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.8733,3.2647,0;-5.1168,7.2722,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-4.3307,4.3211,0;-2.342,5.9963,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-5.3009,5.471,0;-3.3105,7.1477,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3785,4.8508,0;1.1895,1.895,0;
Duplicates	CHEMBL104578_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104578_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104578_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104578_p7.sdf