CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12012 (9746)

Formula C₂₃H₂₀F₃N₅O₂

MW 455.44

InChIKey BATCTBJIJJEPHM-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 5.4049

PSA 80.24

MR 119.584

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.38932

PM7_Total_Energy_ev -6011.99193

PM7_Electronic_Energy_ev -48142.93889

PM7_Dipole_Debye 7.51608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 433.99

PM7_COSMO_Volue_cubic_ang 513.21

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 3.3666902679568294

OPENEYE_Name ~{N}-pyridazin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methylene]piperidine-1-carboxamide

SMILES c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)C=C3CCN(CC3)C(=O)Nc4cccnn4

Canonical_SMILES O=C(N1CCC(=Cc2cccc(c2)Oc2ccc(cn2)C(F)(F)F)CC1)Nc1cccnn1

InChI 1/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)/f/h29H

InChI_3D 1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)

AuxInfo 1/1/N:1,2,3,5,6,4,7,19,20,9,21,22,17,8,10,16,11,12,13,14,15,18,23,31,32,33,24,25,28,26,27,29,30/E:(8,9)(11,12)(24,25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;d4;;s2;;s3d8;s4d10;d5s8;s6;s7;;s11d16;;s16;s16;s19;s20;s12;s10d15;d9;d14s25;s18s21s22;s14s18;d18;s13s15;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:7.8024,-5.2649,0;;7.7994,-4.2649,0;4.3205,-8.2704,0;6.9319,-5.7675,0;.8674,-.4976,0;4.3205,-7.2703,0;6.0643,-4.2651,0;0,1.0051,0;6.0556,-8.2753,0;6.9348,-3.7624,0;5.1837,-8.7754,0;6.0584,-5.2702,0;1.7348,0,0;5.1925,-6.7702,0;6.0718,-1.5112,0;6.9372,-2.0124,0;3.4668,-.0024,0;5.2066,-2.0125,0;6.0761,-.5112,0;4.3367,-1.5087,0;5.2063,-.0074,0;5.1793,-9.7754,0;6.0645,-7.2702,0;.8674,1.5126,0;1.7348,1.0051,0;4.3322,-.5036,0;2.6001,-.5012,0;3.4682,.9976,0;5.1924,-5.7702,0;6.1793,-9.7797,0;4.1793,-9.771,0;5.175,-10.7754,0;8.2358,-5.5142,0;-.4327,-.2506,0;8.2324,-4.0148,0;3.8868,-8.5191,0;6.9334,-6.2675,0;.8674,-.9976,0;3.8879,-7.0197,0;5.632,-4.0138,0;-.4337,1.2538,0;6.4872,-8.5278,0;7.3705,-1.763,0;5.5282,-2.3954,0;4.885,-2.3954,0;6.2482,-.0417,0;6.5682,-.5996,0;4.166,-1.9787,0;3.8441,-1.4232,0;4.8869,.3774,0;5.529,.3746,0;2.5994,-1.0012,0;

Duplicates DB12012

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12012.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12012.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12012.sdf

Formula	C₂₃H₂₀F₃N₅O₂
MW	455.44
InChIKey	BATCTBJIJJEPHM-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	5.4049
PSA	80.24
MR	119.584
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.38932
PM7_Total_Energy_ev	-6011.99193
PM7_Electronic_Energy_ev	-48142.93889
PM7_Dipole_Debye	7.51608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	433.99
PM7_COSMO_Volue_cubic_ang	513.21
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	3.3666902679568294
OPENEYE_Name	~{N}-pyridazin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methylene]piperidine-1-carboxamide
SMILES	c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)C=C3CCN(CC3)C(=O)Nc4cccnn4
Canonical_SMILES	O=C(N1CCC(=Cc2cccc(c2)Oc2ccc(cn2)C(F)(F)F)CC1)Nc1cccnn1
InChI	1/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)/f/h29H
InChI_3D	1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
AuxInfo	1/1/N:1,2,3,5,6,4,7,19,20,9,21,22,17,8,10,16,11,12,13,14,15,18,23,31,32,33,24,25,28,26,27,29,30/E:(8,9)(11,12)(24,25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;d4;;s2;;s3d8;s4d10;d5s8;s6;s7;;s11d16;;s16;s16;s19;s20;s12;s10d15;d9;d14s25;s18s21s22;s14s18;d18;s13s15;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:7.8024,-5.2649,0;;7.7994,-4.2649,0;4.3205,-8.2704,0;6.9319,-5.7675,0;.8674,-.4976,0;4.3205,-7.2703,0;6.0643,-4.2651,0;0,1.0051,0;6.0556,-8.2753,0;6.9348,-3.7624,0;5.1837,-8.7754,0;6.0584,-5.2702,0;1.7348,0,0;5.1925,-6.7702,0;6.0718,-1.5112,0;6.9372,-2.0124,0;3.4668,-.0024,0;5.2066,-2.0125,0;6.0761,-.5112,0;4.3367,-1.5087,0;5.2063,-.0074,0;5.1793,-9.7754,0;6.0645,-7.2702,0;.8674,1.5126,0;1.7348,1.0051,0;4.3322,-.5036,0;2.6001,-.5012,0;3.4682,.9976,0;5.1924,-5.7702,0;6.1793,-9.7797,0;4.1793,-9.771,0;5.175,-10.7754,0;8.2358,-5.5142,0;-.4327,-.2506,0;8.2324,-4.0148,0;3.8868,-8.5191,0;6.9334,-6.2675,0;.8674,-.9976,0;3.8879,-7.0197,0;5.632,-4.0138,0;-.4337,1.2538,0;6.4872,-8.5278,0;7.3705,-1.763,0;5.5282,-2.3954,0;4.885,-2.3954,0;6.2482,-.0417,0;6.5682,-.5996,0;4.166,-1.9787,0;3.8441,-1.4232,0;4.8869,.3774,0;5.529,.3746,0;2.5994,-1.0012,0;
Duplicates	DB12012
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12012.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12012.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12012.sdf