CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105747_p0 (5966)

Formula C₂₀H₂₅FN₂O₂

MW 344.43

InChIKey LQGLHKCHSBLXDL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.4283

PSA 24.94

MR 104.779

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.96014

PM7_Total_Energy_ev -4221.0136

PM7_Electronic_Energy_ev -32144.93621

PM7_Dipole_Debye 4.55733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.091

PM7_LUMO_Energy_ev -0.16

PM7_COSMO_Area_square_ang 375.61

PM7_COSMO_Volue_cubic_ang 428.86

PM7_Electron_Affinity_ev 0.16

PM7_Ionization_Energy_ev 8.091

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -4.1255

PM7_Electronigativity_ev 4.1255

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 2.145977840121044

OPENEYE_Name 1-[3-(4-fluorophenoxy)propyl]-4-(2-methoxyphenyl)piperazine

SMILES c1ccc(c(c1)N2CCN(CC2)CCCOc3ccc(cc3)F)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCCOc1ccc(cc1)F

InChI 1/C20H25FN2O2/c1-24-20-6-3-2-5-19(20)23-14-12-22(13-15-23)11-4-16-25-18-9-7-17(21)8-10-18/h2-3,5-10H,4,11-16H2,1H3

InChI_3D 1S/C20H25FN2O2/c1-24-20-6-3-2-5-19(20)23-14-12-22(13-15-23)11-4-16-25-18-9-7-17(21)8-10-18/h2-3,5-10H,4,11-16H2,1H3

AuxInfo 1/0/N:17,1,2,18,3,4,7,8,5,6,19,15,16,13,14,20,12,10,9,11,25,22,21,23,24/E:(7,8)(9,10)(12,13)(14,15)/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;;;s13;s14;;;s18;s18;s9s13s14;s15s16s19;s11s17;s10s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;1.7305,7.0126,0;2.598,5.5101,0;2.6011,7.5152,0;3.4686,6.0127,0;.8674,-1.4976,0;1.7334,6.0126,0;-.0046,-1.9976,0;3.4745,7.0178,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;.8674,5.5126,0;4.3405,7.5178,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;1.2971,7.262,0;2.5973,5.0101,0;2.5996,8.0152,0;3.9008,5.7614,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;

Duplicates CHEMBL105747_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105747_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105747_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105747_p0.sdf

Formula	C₂₀H₂₅FN₂O₂
MW	344.43
InChIKey	LQGLHKCHSBLXDL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.4283
PSA	24.94
MR	104.779
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.96014
PM7_Total_Energy_ev	-4221.0136
PM7_Electronic_Energy_ev	-32144.93621
PM7_Dipole_Debye	4.55733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.091
PM7_LUMO_Energy_ev	-0.16
PM7_COSMO_Area_square_ang	375.61
PM7_COSMO_Volue_cubic_ang	428.86
PM7_Electron_Affinity_ev	0.16
PM7_Ionization_Energy_ev	8.091
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-4.1255
PM7_Electronigativity_ev	4.1255
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	2.145977840121044
OPENEYE_Name	1-[3-(4-fluorophenoxy)propyl]-4-(2-methoxyphenyl)piperazine
SMILES	c1ccc(c(c1)N2CCN(CC2)CCCOc3ccc(cc3)F)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCCOc1ccc(cc1)F
InChI	1/C20H25FN2O2/c1-24-20-6-3-2-5-19(20)23-14-12-22(13-15-23)11-4-16-25-18-9-7-17(21)8-10-18/h2-3,5-10H,4,11-16H2,1H3
InChI_3D	1S/C20H25FN2O2/c1-24-20-6-3-2-5-19(20)23-14-12-22(13-15-23)11-4-16-25-18-9-7-17(21)8-10-18/h2-3,5-10H,4,11-16H2,1H3
AuxInfo	1/0/N:17,1,2,18,3,4,7,8,5,6,19,15,16,13,14,20,12,10,9,11,25,22,21,23,24/E:(7,8)(9,10)(12,13)(14,15)/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;;;s13;s14;;;s18;s18;s9s13s14;s15s16s19;s11s17;s10s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;1.7305,7.0126,0;2.598,5.5101,0;2.6011,7.5152,0;3.4686,6.0127,0;.8674,-1.4976,0;1.7334,6.0126,0;-.0046,-1.9976,0;3.4745,7.0178,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;.8674,5.5126,0;4.3405,7.5178,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;1.2971,7.262,0;2.5973,5.0101,0;2.5996,8.0152,0;3.9008,5.7614,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;
Duplicates	CHEMBL105747_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105747_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105747_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105747_p0.sdf