CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13874 (11678)

Formula C₁₉H₁₇F₆N₇O

MW 473.39

InChIKey DYLUUSLLRIQKOE-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 4.4386

PSA 108.74

MR 105.327

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.41288

PM7_Total_Energy_ev -6955.7866

PM7_Electronic_Energy_ev -52254.31557

PM7_Dipole_Debye 12.90214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev -1.595

PM7_COSMO_Area_square_ang 429.38

PM7_COSMO_Volue_cubic_ang 501.73

PM7_Electron_Affinity_ev 1.595

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -5.582

PM7_Electronigativity_ev 5.582

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 3.907540005016303

OPENEYE_Name 2-methyl-1-[[4-[6-(trifluoromethyl)-2-pyridyl]-6-[[2-(trifluoromethyl)-4-pyridyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol

SMILES c1cc(nc(c1)C(F)(F)F)c2nc(nc(n2)NCC(C)(C)O)Nc3ccnc(c3)C(F)(F)F

Canonical_SMILES CC(CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)c1cccc(n1)C(F)(F)F)(O)C

InChI 1/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)/f/h27-28H

InChI_3D 1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)

AuxInfo 1/1/N:14,15,1,2,3,4,6,5,16,7,8,9,10,11,13,12,19,17,18,28,29,30,31,32,33,20,26,25,21,23,22,24,27/E:(1,2)(20,21,22)(23,24,25)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4d5;s2;d3;s5;s8;;;;;;s9;s10;s14s15s16;s6d10;d8s9;d11s12;s11d13;d12s13;s7s12;s13s16;s19;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7394,6.0029,0;-.8719,4.5003,0;-.8688,6.5055,0;-1.7365,5.0028,0;-.8675,1.5027,0;.8675,1.5027,0;-.0013,5.0029,0;-1.735,2.0001,0;-2.6025,3.5028,0;-3.47,2.0001,0;-3.3434,-.5002,0;-4.3463,-1.4973,0;-4.3404,.5027,0;1.735,2.0001,0;.8632,4.5004,0;-4.3434,-.4973,0;.0046,6.008,0;0,2.0104,0;-1.735,3.0053,0;-2.6025,1.4924,0;-3.47,3.0053,0;-2.6025,4.5028,0;-4.3375,1.5027,0;-5.3434,-.4943,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;1.3658,5.3649,0;.3606,3.6358,0;1.7277,3.9978,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1727,6.2522,0;-.8726,4.0003,0;-.8703,7.0055,0;-3.3419,-.0002,0;-3.3449,-1.0002,0;-2.8434,-.5017,0;-3.8463,-1.4988,0;-4.8463,-1.4958,0;-4.3478,-1.9973,0;-3.8404,.5012,0;-4.8404,.5042,0;-3.0355,4.7528,0;-4.7698,1.754,0;-5.5947,-.9266,0;

Duplicates DB13874

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13874.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13874.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13874.sdf

Formula	C₁₉H₁₇F₆N₇O
MW	473.39
InChIKey	DYLUUSLLRIQKOE-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	4.4386
PSA	108.74
MR	105.327
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.41288
PM7_Total_Energy_ev	-6955.7866
PM7_Electronic_Energy_ev	-52254.31557
PM7_Dipole_Debye	12.90214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	-1.595
PM7_COSMO_Area_square_ang	429.38
PM7_COSMO_Volue_cubic_ang	501.73
PM7_Electron_Affinity_ev	1.595
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-5.582
PM7_Electronigativity_ev	5.582
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	3.907540005016303
OPENEYE_Name	2-methyl-1-[[4-[6-(trifluoromethyl)-2-pyridyl]-6-[[2-(trifluoromethyl)-4-pyridyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol
SMILES	c1cc(nc(c1)C(F)(F)F)c2nc(nc(n2)NCC(C)(C)O)Nc3ccnc(c3)C(F)(F)F
Canonical_SMILES	CC(CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)c1cccc(n1)C(F)(F)F)(O)C
InChI	1/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)/f/h27-28H
InChI_3D	1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)
AuxInfo	1/1/N:14,15,1,2,3,4,6,5,16,7,8,9,10,11,13,12,19,17,18,28,29,30,31,32,33,20,26,25,21,23,22,24,27/E:(1,2)(20,21,22)(23,24,25)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4d5;s2;d3;s5;s8;;;;;;s9;s10;s14s15s16;s6d10;d8s9;d11s12;s11d13;d12s13;s7s12;s13s16;s19;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7394,6.0029,0;-.8719,4.5003,0;-.8688,6.5055,0;-1.7365,5.0028,0;-.8675,1.5027,0;.8675,1.5027,0;-.0013,5.0029,0;-1.735,2.0001,0;-2.6025,3.5028,0;-3.47,2.0001,0;-3.3434,-.5002,0;-4.3463,-1.4973,0;-4.3404,.5027,0;1.735,2.0001,0;.8632,4.5004,0;-4.3434,-.4973,0;.0046,6.008,0;0,2.0104,0;-1.735,3.0053,0;-2.6025,1.4924,0;-3.47,3.0053,0;-2.6025,4.5028,0;-4.3375,1.5027,0;-5.3434,-.4943,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;1.3658,5.3649,0;.3606,3.6358,0;1.7277,3.9978,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1727,6.2522,0;-.8726,4.0003,0;-.8703,7.0055,0;-3.3419,-.0002,0;-3.3449,-1.0002,0;-2.8434,-.5017,0;-3.8463,-1.4988,0;-4.8463,-1.4958,0;-4.3478,-1.9973,0;-3.8404,.5012,0;-4.8404,.5042,0;-3.0355,4.7528,0;-4.7698,1.754,0;-5.5947,-.9266,0;
Duplicates	DB13874
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13874.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13874.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13874.sdf