CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17097 (13334)

Formula C₁₄H₁₃ClF₆N₆

MW 414.75

InChIKey QCZAWDGAVJMPTA-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.4584

PSA 75.62

MR 86.2894

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.63942

PM7_Total_Energy_ev -6073.60383

PM7_Electronic_Energy_ev -39872.04615

PM7_Dipole_Debye 3.94965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.972

PM7_LUMO_Energy_ev -1.531

PM7_COSMO_Area_square_ang 371.22

PM7_COSMO_Volue_cubic_ang 416.25

PM7_Electron_Affinity_ev 1.531

PM7_Ionization_Energy_ev 9.972

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -5.7515

PM7_Electronigativity_ev 5.7515

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 3.918937596256368

OPENEYE_Name 6-(6-chloro-2-pyridyl)-~{N}2,~{N}4-bis[(1~{R})-2,2,2-trifluoro-1-methyl-ethyl]-1,3,5-triazine-2,4-diamine

SMILES c1cc(nc(c1)Cl)c2nc(nc(n2)NC(C)C(F)(F)F)NC(C)C(F)(F)F

Canonical_SMILES Clc1cccc(n1)c1nc(nc(n1)N[C@@H](C(F)(F)F)C)N[C@@H](C(F)(F)F)C

InChI 1/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/f/h22-23H

InChI_3D 1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1

AuxInfo 1/1/N:9,10,1,2,3,11,12,4,5,6,7,8,13,14,27,21,22,23,24,25,26,19,20,15,16,17,18/E:(1,2)(6,7)(11,12)(13,14)(16,17,18,19,20,21)(22,23)(25,26)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNNNNNNFFFFFFClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s4;;;;;s9;s10;s11;s12;d4s5;d6s7;s6d8;d7s8;s7s11;s8s12;s13;s13;s13;s14;s14;s14;s5;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-2.6025,3.5028,0;-3.47,2.0001,0;-2.9685,5.8689,0;-3.9911,.1267,0;-3.4685,5.0028,0;-4.9911,.1296,0;-4.3345,5.5028,0;-5.9911,.1326,0;0,2.0104,0;-1.735,3.0053,0;-2.6025,1.4924,0;-3.47,3.0053,0;-2.6025,4.5028,0;-4.9881,1.1296,0;-3.8345,6.3689,0;-4.8345,4.6368,0;-5.2006,6.0028,0;-5.9881,1.1326,0;-5.994,-.8674,0;-6.9911,.1355,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5355,5.6189,0;-3.4015,6.1189,0;-2.7185,6.3019,0;-3.9925,-.3733,0;-3.9896,.6267,0;-3.4911,.1252,0;-3.7185,4.5698,0;-4.9925,-.3704,0;-2.1695,4.7528,0;-5.4204,1.3809,0;

Duplicates DB17097

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17097.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17097.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17097.sdf

Formula	C₁₄H₁₃ClF₆N₆
MW	414.75
InChIKey	QCZAWDGAVJMPTA-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.4584
PSA	75.62
MR	86.2894
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.63942
PM7_Total_Energy_ev	-6073.60383
PM7_Electronic_Energy_ev	-39872.04615
PM7_Dipole_Debye	3.94965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.972
PM7_LUMO_Energy_ev	-1.531
PM7_COSMO_Area_square_ang	371.22
PM7_COSMO_Volue_cubic_ang	416.25
PM7_Electron_Affinity_ev	1.531
PM7_Ionization_Energy_ev	9.972
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-5.7515
PM7_Electronigativity_ev	5.7515
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	3.918937596256368
OPENEYE_Name	6-(6-chloro-2-pyridyl)-~{N}2,~{N}4-bis[(1~{R})-2,2,2-trifluoro-1-methyl-ethyl]-1,3,5-triazine-2,4-diamine
SMILES	c1cc(nc(c1)Cl)c2nc(nc(n2)NC(C)C(F)(F)F)NC(C)C(F)(F)F
Canonical_SMILES	Clc1cccc(n1)c1nc(nc(n1)N[C@@H](C(F)(F)F)C)N[C@@H](C(F)(F)F)C
InChI	1/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/f/h22-23H
InChI_3D	1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
AuxInfo	1/1/N:9,10,1,2,3,11,12,4,5,6,7,8,13,14,27,21,22,23,24,25,26,19,20,15,16,17,18/E:(1,2)(6,7)(11,12)(13,14)(16,17,18,19,20,21)(22,23)(25,26)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNNNNNNFFFFFFClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s4;;;;;s9;s10;s11;s12;d4s5;d6s7;s6d8;d7s8;s7s11;s8s12;s13;s13;s13;s14;s14;s14;s5;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-2.6025,3.5028,0;-3.47,2.0001,0;-2.9685,5.8689,0;-3.9911,.1267,0;-3.4685,5.0028,0;-4.9911,.1296,0;-4.3345,5.5028,0;-5.9911,.1326,0;0,2.0104,0;-1.735,3.0053,0;-2.6025,1.4924,0;-3.47,3.0053,0;-2.6025,4.5028,0;-4.9881,1.1296,0;-3.8345,6.3689,0;-4.8345,4.6368,0;-5.2006,6.0028,0;-5.9881,1.1326,0;-5.994,-.8674,0;-6.9911,.1355,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5355,5.6189,0;-3.4015,6.1189,0;-2.7185,6.3019,0;-3.9925,-.3733,0;-3.9896,.6267,0;-3.4911,.1252,0;-3.7185,4.5698,0;-4.9925,-.3704,0;-2.1695,4.7528,0;-5.4204,1.3809,0;
Duplicates	DB17097
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17097.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17097.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17097.sdf