CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188032_p7 (2529972)

Formula C₂₀H₂₆FN₄O₂

MW 373.45

InChIKey AMOHQDAAGKYBKL-XCQDKVQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.0235

PSA 58.95

MR 110.14

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.47857

PM7_Total_Energy_ev -4601.49358

PM7_Electronic_Energy_ev -36533.11301

PM7_Dipole_Debye 23.59071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.708

PM7_LUMO_Energy_ev -5.006

PM7_COSMO_Area_square_ang 400.01

PM7_COSMO_Volue_cubic_ang 451.41

PM7_Electron_Affinity_ev 5.006

PM7_Ionization_Energy_ev 10.708

PM7_Energy_Gap_ev 5.702

PM7_Global_Hardness_ev 2.851

PM7_Global_Softness_ev 0.350754121360926

PM7_Chemical_Potential_ev -7.857

PM7_Electronigativity_ev 7.857

PM7_Back_Donation_Energy_ev -0.71275

PM7_Electrophilicity_ev 10.826455454226586

OPENEYE_Name (2~{R})-4-(2-fluoropyridin-1-ium-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-2-methyl-piperazine-1-carboxamide

SMILES c1cc(cc(c1)OC)C(C)NC(=O)N2CCN(CC2C)c3cc[nH+]c(c3)F

Canonical_SMILES COc1cccc(c1)[C@H](NC(=O)N1CCN(C[C@H]1C)c1cc[nH+]c(c1)F)C

InChI 1/C20H25FN4O2/c1-14-13-24(17-7-8-22-19(21)12-17)9-10-25(14)20(26)23-15(2)16-5-4-6-18(11-16)27-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,23,26)/p+1/fC20H26FN4O2/h22-23H/q+1

InChI_3D 1S/C20H25FN4O2/c1-14-13-24(17-7-8-22-19(21)12-17)9-10-25(14)20(26)23-15(2)16-5-4-6-18(11-16)27-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,23,26)/p+1/t14-,15-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,7,13,14,5,6,15,16,20,8,9,10,11,12,27,21,24,22,23,25,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4d6;d3s5;s6;;;s13;;s15;s16;;;s8s18;s7d11;s9s13s15;s12s14s16;s12s20;d12;s10s19;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;s21;/rC:4.1173,-5.3905,0;3.1173,-5.3949,0;4.6212,-6.2603,0;-.8675,.4975,0;3.1199,-7.13,0;.8675,.4975,0;-.8675,1.5027,0;2.616,-6.2602,0;;4.125,-7.1345,0;.8675,1.5027,0;0,-4.7602,0;.8674,-1.4976,0;.8674,-2.5027,0;-.8674,-1.4976,0;-.8674,-2.5027,0;-1.4723,-4.1448,0;-.134,-6.2602,0;4.1275,-8.8665,0;.866,-6.2602,0;0,2.0104,0;0,-1,0;0,-3.0102,0;.866,-5.2602,0;-.866,-5.2602,0;4.6263,-7.9998,0;1.735,2.0001,0;4.3661,-4.9568,0;2.8667,-4.9622,0;5.1212,-6.2581,0;-1.3001,.2469,0;2.8692,-7.5626,0;1.3001,.2469,0;-1.3012,1.7514,0;1.0375,-1.0274,0;1.3599,-1.584,0;1.3596,-2.4149,0;1.0402,-2.9719,0;-1.3599,-1.584,0;-1.0375,-1.0274,0;-1.3596,-2.4149,0;-1.9415,-3.972,0;-1.0031,-4.3177,0;-1.6451,-4.614,0;-.134,-5.7602,0;-.134,-6.7602,0;-.634,-6.2602,0;4.5609,-9.1159,0;3.6942,-8.6171,0;3.8782,-9.2999,0;.866,-6.7602,0;1.299,-5.0102,0;0,2.5104,0;

Duplicates CHEMBL5188032_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188032_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188032_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188032_p7.sdf

Formula	C₂₀H₂₆FN₄O₂
MW	373.45
InChIKey	AMOHQDAAGKYBKL-XCQDKVQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.0235
PSA	58.95
MR	110.14
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.47857
PM7_Total_Energy_ev	-4601.49358
PM7_Electronic_Energy_ev	-36533.11301
PM7_Dipole_Debye	23.59071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.708
PM7_LUMO_Energy_ev	-5.006
PM7_COSMO_Area_square_ang	400.01
PM7_COSMO_Volue_cubic_ang	451.41
PM7_Electron_Affinity_ev	5.006
PM7_Ionization_Energy_ev	10.708
PM7_Energy_Gap_ev	5.702
PM7_Global_Hardness_ev	2.851
PM7_Global_Softness_ev	0.350754121360926
PM7_Chemical_Potential_ev	-7.857
PM7_Electronigativity_ev	7.857
PM7_Back_Donation_Energy_ev	-0.71275
PM7_Electrophilicity_ev	10.826455454226586
OPENEYE_Name	(2~{R})-4-(2-fluoropyridin-1-ium-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-2-methyl-piperazine-1-carboxamide
SMILES	c1cc(cc(c1)OC)C(C)NC(=O)N2CCN(CC2C)c3cc[nH+]c(c3)F
Canonical_SMILES	COc1cccc(c1)[C@H](NC(=O)N1CCN(C[C@H]1C)c1cc[nH+]c(c1)F)C
InChI	1/C20H25FN4O2/c1-14-13-24(17-7-8-22-19(21)12-17)9-10-25(14)20(26)23-15(2)16-5-4-6-18(11-16)27-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,23,26)/p+1/fC20H26FN4O2/h22-23H/q+1
InChI_3D	1S/C20H25FN4O2/c1-14-13-24(17-7-8-22-19(21)12-17)9-10-25(14)20(26)23-15(2)16-5-4-6-18(11-16)27-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,23,26)/p+1/t14-,15-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,7,13,14,5,6,15,16,20,8,9,10,11,12,27,21,24,22,23,25,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4d6;d3s5;s6;;;s13;;s15;s16;;;s8s18;s7d11;s9s13s15;s12s14s16;s12s20;d12;s10s19;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;s21;/rC:4.1173,-5.3905,0;3.1173,-5.3949,0;4.6212,-6.2603,0;-.8675,.4975,0;3.1199,-7.13,0;.8675,.4975,0;-.8675,1.5027,0;2.616,-6.2602,0;;4.125,-7.1345,0;.8675,1.5027,0;0,-4.7602,0;.8674,-1.4976,0;.8674,-2.5027,0;-.8674,-1.4976,0;-.8674,-2.5027,0;-1.4723,-4.1448,0;-.134,-6.2602,0;4.1275,-8.8665,0;.866,-6.2602,0;0,2.0104,0;0,-1,0;0,-3.0102,0;.866,-5.2602,0;-.866,-5.2602,0;4.6263,-7.9998,0;1.735,2.0001,0;4.3661,-4.9568,0;2.8667,-4.9622,0;5.1212,-6.2581,0;-1.3001,.2469,0;2.8692,-7.5626,0;1.3001,.2469,0;-1.3012,1.7514,0;1.0375,-1.0274,0;1.3599,-1.584,0;1.3596,-2.4149,0;1.0402,-2.9719,0;-1.3599,-1.584,0;-1.0375,-1.0274,0;-1.3596,-2.4149,0;-1.9415,-3.972,0;-1.0031,-4.3177,0;-1.6451,-4.614,0;-.134,-5.7602,0;-.134,-6.7602,0;-.634,-6.2602,0;4.5609,-9.1159,0;3.6942,-8.6171,0;3.8782,-9.2999,0;.866,-6.7602,0;1.299,-5.0102,0;0,2.5104,0;
Duplicates	CHEMBL5188032_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188032_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188032_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188032_p7.sdf