CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104805_p7 (5001)

Formula C₂₁H₂₆FN₂O

MW 341.45

InChIKey RZIVFBRAKJMQQL-YASJWPQENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

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 4.01

logP 4.2769

PSA 16.91

MR 109.341

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.14727

PM7_Total_Energy_ev -4055.9169

PM7_Electronic_Energy_ev -30672.84393

PM7_Dipole_Debye 6.4177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.096

PM7_LUMO_Energy_ev -3.613

PM7_COSMO_Area_square_ang 387.81

PM7_COSMO_Volue_cubic_ang 437.11

PM7_Electron_Affinity_ev 3.613

PM7_Ionization_Energy_ev 11.096

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -7.3545

PM7_Electronigativity_ev 7.3545

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 7.228206635039423

OPENEYE_Name 1-[(~{E})-4-(4-fluorophenyl)but-3-enyl]-4-(2-methoxyphenyl)piperazin-1-ium

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCC=Cc3ccc(cc3)F)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CC/C=C/c1ccc(cc1)F

InChI 1/C21H25FN2O/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/h2-4,6-12H,5,13-17H2,1H3/p+1/fC21H26FN2O/h23H/q+1

InChI_3D 1S/C21H25FN2O/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/h2-4,6-12H,5,13-17H2,1H3/p+1/b6-4+

AuxInfo 1/1/N:19,1,2,14,20,13,5,6,3,4,7,8,21,17,18,15,16,9,12,10,11,25,23,22,24/E:(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;w13;;;s15;s16;;s14;s20;s10s15s16;s17s18s21;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-4.1613,4.7915,0;-2.8344,5.9093,0;1.7394,-1.9976,0;.0043,-3.0027,0;-4.8089,5.5603,0;-3.482,6.678,0;-3.1773,4.9699,0;.8674,-1.4976,0;-.0046,-1.9976,0;-4.4725,6.5074,0;-2.5331,4.2051,0;-1.5486,4.3806,0;;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;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-5.1168,7.2722,0;2.1732,-3.2464,0;.8785,-4.0027,0;-4.3307,4.321,0;-2.342,5.9963,0;2.172,-1.747,0;-.4272,-3.2553,0;-5.3009,5.471,0;-3.3105,7.1477,0;-2.7032,3.7349,0;-1.3785,4.8508,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL104805_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104805_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104805_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104805_p7.sdf

Formula	C₂₁H₂₆FN₂O
MW	341.45
InChIKey	RZIVFBRAKJMQQL-YASJWPQENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
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	4.01
logP	4.2769
PSA	16.91
MR	109.341
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.14727
PM7_Total_Energy_ev	-4055.9169
PM7_Electronic_Energy_ev	-30672.84393
PM7_Dipole_Debye	6.4177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.096
PM7_LUMO_Energy_ev	-3.613
PM7_COSMO_Area_square_ang	387.81
PM7_COSMO_Volue_cubic_ang	437.11
PM7_Electron_Affinity_ev	3.613
PM7_Ionization_Energy_ev	11.096
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-7.3545
PM7_Electronigativity_ev	7.3545
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	7.228206635039423
OPENEYE_Name	1-[(~{E})-4-(4-fluorophenyl)but-3-enyl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCC=Cc3ccc(cc3)F)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CC/C=C/c1ccc(cc1)F
InChI	1/C21H25FN2O/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/h2-4,6-12H,5,13-17H2,1H3/p+1/fC21H26FN2O/h23H/q+1
InChI_3D	1S/C21H25FN2O/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/h2-4,6-12H,5,13-17H2,1H3/p+1/b6-4+
AuxInfo	1/1/N:19,1,2,14,20,13,5,6,3,4,7,8,21,17,18,15,16,9,12,10,11,25,23,22,24/E:(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;w13;;;s15;s16;;s14;s20;s10s15s16;s17s18s21;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-4.1613,4.7915,0;-2.8344,5.9093,0;1.7394,-1.9976,0;.0043,-3.0027,0;-4.8089,5.5603,0;-3.482,6.678,0;-3.1773,4.9699,0;.8674,-1.4976,0;-.0046,-1.9976,0;-4.4725,6.5074,0;-2.5331,4.2051,0;-1.5486,4.3806,0;;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;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-5.1168,7.2722,0;2.1732,-3.2464,0;.8785,-4.0027,0;-4.3307,4.321,0;-2.342,5.9963,0;2.172,-1.747,0;-.4272,-3.2553,0;-5.3009,5.471,0;-3.3105,7.1477,0;-2.7032,3.7349,0;-1.3785,4.8508,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL104805_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104805_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104805_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104805_p7.sdf