CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08423_p0 (8023)

Formula C₂₁H₂₁FN₄O₂

MW 380.42

InChIKey QKZZJXRGCHXIAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.8654

PSA 82.17

MR 108.124

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.60815

PM7_Total_Energy_ev -4662.00532

PM7_Electronic_Energy_ev -36212.50699

PM7_Dipole_Debye 1.34589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 390.52

PM7_COSMO_Volue_cubic_ang 442.52

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 2.9560841064453127

OPENEYE_Name [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-piperidyloxy)phenyl]methanone

SMILES c1cc(cc(c1)OC2CCNCC2)C(=O)c3cnn(c3N)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)n1ncc(c1N)C(=O)c1cccc(c1)OC1CCNCC1

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

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

AuxInfo 1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;3.6744,-6.5912,0;2.817,-6.4687,0;

Duplicates DB08423_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08423_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08423_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08423_p0.sdf

Formula	C₂₁H₂₁FN₄O₂
MW	380.42
InChIKey	QKZZJXRGCHXIAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.8654
PSA	82.17
MR	108.124
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.60815
PM7_Total_Energy_ev	-4662.00532
PM7_Electronic_Energy_ev	-36212.50699
PM7_Dipole_Debye	1.34589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	390.52
PM7_COSMO_Volue_cubic_ang	442.52
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	2.9560841064453127
OPENEYE_Name	[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-piperidyloxy)phenyl]methanone
SMILES	c1cc(cc(c1)OC2CCNCC2)C(=O)c3cnn(c3N)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)n1ncc(c1N)C(=O)c1cccc(c1)OC1CCNCC1
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
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
AuxInfo	1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;3.6744,-6.5912,0;2.817,-6.4687,0;
Duplicates	DB08423_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08423_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08423_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08423_p0.sdf