CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105345_p7 (5541)

Formula C₂₁H₂₈FN₂O

MW 343.46

InChIKey OHHOLPBLYOJVEF-NDGDRZNCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.1963

PSA 16.91

MR 109.023

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.5948

PM7_Total_Energy_ev -4083.63344

PM7_Electronic_Energy_ev -31476.46204

PM7_Dipole_Debye 7.54272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.109

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 392.08

PM7_COSMO_Volue_cubic_ang 444.67

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 11.109

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev -7.3685

PM7_Electronigativity_ev 7.3685

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 7.257691785857506

OPENEYE_Name 1-[4-(4-fluorophenyl)butyl]-4-(2-methoxyphenyl)piperazin-1-ium

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCCCc3ccc(cc3)F)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCCCc1ccc(cc1)F

InChI 1/C21H27FN2O/c1-25-21-8-3-2-7-20(21)24-16-14-23(15-17-24)13-5-4-6-18-9-11-19(22)12-10-18/h2-3,7-12H,4-6,13-17H2,1H3/p+1/fC21H28FN2O/h23H/q+1

InChI_3D 1S/C21H27FN2O/c1-25-21-8-3-2-7-20(21)24-16-14-23(15-17-24)13-5-4-6-18-9-11-19(22)12-10-18/h2-3,7-12H,4-6,13-17H2,1H3/p+1

AuxInfo 1/1/N:17,1,2,19,20,18,5,6,3,4,7,8,21,15,16,13,14,9,12,10,11,25,23,22,24/E:(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;s14;;s9;s18;s19;s20;s10s13s14;s15s16s21;s11s17;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;s21;s21;s23;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-3.8211,5.7318,0;-2.4942,6.8496,0;1.7394,-1.9976,0;.0043,-3.0027,0;-4.4687,6.5006,0;-3.1418,7.6184,0;-2.8371,5.9102,0;.8674,-1.4976,0;-.0046,-1.9976,0;-4.1323,7.4478,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-2.1928,5.1454,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-4.7766,8.2126,0;2.1732,-3.2464,0;.8785,-4.0027,0;-3.9905,5.2614,0;-2.0018,6.9367,0;2.172,-1.747,0;-.4272,-3.2553,0;-4.9607,6.4114,0;-2.9703,8.0881,0;-.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;-1.8104,5.4676,0;-2.5752,4.8233,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL105345_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105345_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105345_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105345_p7.sdf

Formula	C₂₁H₂₈FN₂O
MW	343.46
InChIKey	OHHOLPBLYOJVEF-NDGDRZNCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.1963
PSA	16.91
MR	109.023
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.5948
PM7_Total_Energy_ev	-4083.63344
PM7_Electronic_Energy_ev	-31476.46204
PM7_Dipole_Debye	7.54272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.109
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	392.08
PM7_COSMO_Volue_cubic_ang	444.67
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	11.109
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	-7.3685
PM7_Electronigativity_ev	7.3685
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	7.257691785857506
OPENEYE_Name	1-[4-(4-fluorophenyl)butyl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCCCc3ccc(cc3)F)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCCCc1ccc(cc1)F
InChI	1/C21H27FN2O/c1-25-21-8-3-2-7-20(21)24-16-14-23(15-17-24)13-5-4-6-18-9-11-19(22)12-10-18/h2-3,7-12H,4-6,13-17H2,1H3/p+1/fC21H28FN2O/h23H/q+1
InChI_3D	1S/C21H27FN2O/c1-25-21-8-3-2-7-20(21)24-16-14-23(15-17-24)13-5-4-6-18-9-11-19(22)12-10-18/h2-3,7-12H,4-6,13-17H2,1H3/p+1
AuxInfo	1/1/N:17,1,2,19,20,18,5,6,3,4,7,8,21,15,16,13,14,9,12,10,11,25,23,22,24/E:(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;s14;;s9;s18;s19;s20;s10s13s14;s15s16s21;s11s17;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;s21;s21;s23;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-3.8211,5.7318,0;-2.4942,6.8496,0;1.7394,-1.9976,0;.0043,-3.0027,0;-4.4687,6.5006,0;-3.1418,7.6184,0;-2.8371,5.9102,0;.8674,-1.4976,0;-.0046,-1.9976,0;-4.1323,7.4478,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-2.1928,5.1454,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-4.7766,8.2126,0;2.1732,-3.2464,0;.8785,-4.0027,0;-3.9905,5.2614,0;-2.0018,6.9367,0;2.172,-1.747,0;-.4272,-3.2553,0;-4.9607,6.4114,0;-2.9703,8.0881,0;-.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;-1.8104,5.4676,0;-2.5752,4.8233,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL105345_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105345_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105345_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105345_p7.sdf