CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08423_p7 (8024)

Formula C₂₁H₂₂FN₄O₂

MW 381.43

InChIKey QKZZJXRGCHXIAI-UXKWHQERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.0796

PSA 86.75

MR 109.086

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.57309

PM7_Total_Energy_ev -4669.11849

PM7_Electronic_Energy_ev -36658.99271

PM7_Dipole_Debye 28.0528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.688

PM7_LUMO_Energy_ev -3.743

PM7_COSMO_Area_square_ang 392.45

PM7_COSMO_Volue_cubic_ang 446.82

PM7_Electron_Affinity_ev 3.743

PM7_Ionization_Energy_ev 10.688

PM7_Energy_Gap_ev 6.945

PM7_Global_Hardness_ev 3.4725

PM7_Global_Softness_ev 0.28797696184305255

PM7_Chemical_Potential_ev -7.2155

PM7_Electronigativity_ev 7.2155

PM7_Back_Donation_Energy_ev -0.868125

PM7_Electrophilicity_ev 7.496535673146148

OPENEYE_Name [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-piperidin-1-ium-4-yloxyphenyl)methanone

SMILES c1cc(cc(c1)OC2CC[NH2+]CC2)C(=O)c3cnn(c3N)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)n1ncc(c1N)C(=O)c1cccc(c1)OC1CC[NH2+]CC1

InChI 1/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2/p+1/fC21H22FN4O2/h24H/q+1

InChI_3D 1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2/p+1

AuxInfo 1/1/N:1,2,5,6,7,3,4,17,18,19,20,8,9,10,14,12,21,13,11,16,15,28,25,24,22,23,26,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2d8;s9;s3d4;d5s8;s6d7;d11;s10s11;;;s17;s18;s17s18;d9;s12s15s22;s19s20;s15;d16;s13s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;s25;s24;/rC:-.5531,-3.4047,0;.0912,-4.1695,0;6.0351,-4.7065,0;5.2706,-6.264,0;-.2083,-2.4604,0;6.9374,-5.1494,0;6.1729,-6.7069,0;1.4214,-3.0554,0;3.1446,-3.6989,0;1.0767,-3.9997,0;2.7029,-4.596,0;5.2062,-5.266,0;.7807,-2.281,0;7.0109,-6.1519,0;3.4225,-5.2925,0;1.7177,-4.7673,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.1356,-3.8358,0;4.3085,-4.8254,0;0,2.0104,0;3.2811,-6.2824,0;1.3734,-5.7061,0;1.1236,-1.3417,0;7.9086,-6.5925,0;-1.0454,-3.4918,0;-.0802,-4.6392,0;6.0007,-4.2077,0;4.8549,-6.5419,0;-.5305,-2.0781,0;7.3518,-4.8696,0;6.2051,-7.2059,0;1.9142,-2.9705,0;2.9102,-3.2573,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.3221,2.3928,0;3.6744,-6.5912,0;2.817,-6.4687,0;.3221,2.3928,0;

Duplicates DB08423_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08423_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08423_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08423_p7.sdf

Formula	C₂₁H₂₂FN₄O₂
MW	381.43
InChIKey	QKZZJXRGCHXIAI-UXKWHQERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.0796
PSA	86.75
MR	109.086
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.57309
PM7_Total_Energy_ev	-4669.11849
PM7_Electronic_Energy_ev	-36658.99271
PM7_Dipole_Debye	28.0528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.688
PM7_LUMO_Energy_ev	-3.743
PM7_COSMO_Area_square_ang	392.45
PM7_COSMO_Volue_cubic_ang	446.82
PM7_Electron_Affinity_ev	3.743
PM7_Ionization_Energy_ev	10.688
PM7_Energy_Gap_ev	6.945
PM7_Global_Hardness_ev	3.4725
PM7_Global_Softness_ev	0.28797696184305255
PM7_Chemical_Potential_ev	-7.2155
PM7_Electronigativity_ev	7.2155
PM7_Back_Donation_Energy_ev	-0.868125
PM7_Electrophilicity_ev	7.496535673146148
OPENEYE_Name	[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-piperidin-1-ium-4-yloxyphenyl)methanone
SMILES	c1cc(cc(c1)OC2CC[NH2+]CC2)C(=O)c3cnn(c3N)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)n1ncc(c1N)C(=O)c1cccc(c1)OC1CC[NH2+]CC1
InChI	1/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2/p+1/fC21H22FN4O2/h24H/q+1
InChI_3D	1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2/p+1
AuxInfo	1/1/N:1,2,5,6,7,3,4,17,18,19,20,8,9,10,14,12,21,13,11,16,15,28,25,24,22,23,26,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2d8;s9;s3d4;d5s8;s6d7;d11;s10s11;;;s17;s18;s17s18;d9;s12s15s22;s19s20;s15;d16;s13s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;s25;s24;/rC:-.5531,-3.4047,0;.0912,-4.1695,0;6.0351,-4.7065,0;5.2706,-6.264,0;-.2083,-2.4604,0;6.9374,-5.1494,0;6.1729,-6.7069,0;1.4214,-3.0554,0;3.1446,-3.6989,0;1.0767,-3.9997,0;2.7029,-4.596,0;5.2062,-5.266,0;.7807,-2.281,0;7.0109,-6.1519,0;3.4225,-5.2925,0;1.7177,-4.7673,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.1356,-3.8358,0;4.3085,-4.8254,0;0,2.0104,0;3.2811,-6.2824,0;1.3734,-5.7061,0;1.1236,-1.3417,0;7.9086,-6.5925,0;-1.0454,-3.4918,0;-.0802,-4.6392,0;6.0007,-4.2077,0;4.8549,-6.5419,0;-.5305,-2.0781,0;7.3518,-4.8696,0;6.2051,-7.2059,0;1.9142,-2.9705,0;2.9102,-3.2573,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.3221,2.3928,0;3.6744,-6.5912,0;2.817,-6.4687,0;.3221,2.3928,0;
Duplicates	DB08423_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08423_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08423_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08423_p7.sdf