CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105747_p7 (5967)

Formula C₂₀H₂₆FN₂O₂

MW 345.44

InChIKey LQGLHKCHSBLXDL-QYKLYHOLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.6425

PSA 26.14

MR 105.742

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.03524

PM7_Total_Energy_ev -4228.48704

PM7_Electronic_Energy_ev -33444.72446

PM7_Dipole_Debye 8.49507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.915

PM7_LUMO_Energy_ev -3.446

PM7_COSMO_Area_square_ang 370.08

PM7_COSMO_Volue_cubic_ang 436.79

PM7_Electron_Affinity_ev 3.446

PM7_Ionization_Energy_ev 10.915

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -7.1805

PM7_Electronigativity_ev 7.1805

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 6.903143693934931

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCCOc3ccc(cc3)F)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](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/p+1/fC20H26FN2O2/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;-2.4991,6.8487,0;-.8676,6.2585,0;-2.1572,7.794,0;-.5256,7.2037,0;.8674,-1.4976,0;-1.8526,6.0858,0;-.0046,-1.9976,0;-1.1687,7.9763,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-2.1928,5.1454,0;-.8285,8.9166,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-2.9912,6.7602,0;-.5461,5.8756,0;-2.4804,8.1754,0;-.0332,7.29,0;-.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;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.1895,1.895,0;

Duplicates CHEMBL105747_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105747_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105747_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105747_p7.sdf

Formula	C₂₀H₂₆FN₂O₂
MW	345.44
InChIKey	LQGLHKCHSBLXDL-QYKLYHOLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.6425
PSA	26.14
MR	105.742
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.03524
PM7_Total_Energy_ev	-4228.48704
PM7_Electronic_Energy_ev	-33444.72446
PM7_Dipole_Debye	8.49507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.915
PM7_LUMO_Energy_ev	-3.446
PM7_COSMO_Area_square_ang	370.08
PM7_COSMO_Volue_cubic_ang	436.79
PM7_Electron_Affinity_ev	3.446
PM7_Ionization_Energy_ev	10.915
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-7.1805
PM7_Electronigativity_ev	7.1805
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	6.903143693934931
OPENEYE_Name	1-[3-(4-fluorophenoxy)propyl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCCOc3ccc(cc3)F)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](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/p+1/fC20H26FN2O2/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;-2.4991,6.8487,0;-.8676,6.2585,0;-2.1572,7.794,0;-.5256,7.2037,0;.8674,-1.4976,0;-1.8526,6.0858,0;-.0046,-1.9976,0;-1.1687,7.9763,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-2.1928,5.1454,0;-.8285,8.9166,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-2.9912,6.7602,0;-.5461,5.8756,0;-2.4804,8.1754,0;-.0332,7.29,0;-.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;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.1895,1.895,0;
Duplicates	CHEMBL105747_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105747_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105747_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105747_p7.sdf