CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15609_p0 (12538)

Formula C₂₁H₂₆F₄N₂O

MW 398.45

InChIKey DYULPLHABFGTOQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 6.1886

PSA 45.15

MR 102.96

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.2829

PM7_Total_Energy_ev -5461.77287

PM7_Electronic_Energy_ev -41267.88547

PM7_Dipole_Debye 10.44162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 410.78

PM7_COSMO_Volue_cubic_ang 475.85

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 3.2952037503146236

OPENEYE_Name 4-~{tert}-butyl-2-[(~{tert}-butylamino)methyl]-6-[5-fluoro-6-(trifluoromethyl)-3-pyridyl]phenol

SMILES c1c(c(c(cc1C(C)(C)C)CNC(C)(C)C)O)c2cc(c(nc2)C(F)(F)F)F

Canonical_SMILES Oc1c(CNC(C)(C)C)cc(cc1c1cnc(c(c1)F)C(F)(F)F)C(C)(C)C

InChI 1/C21H26F4N2O/c1-19(2,3)14-7-13(11-27-20(4,5)6)17(28)15(9-14)12-8-16(22)18(26-10-12)21(23,24)25/h7-10,27-28H,11H2,1-6H3

InChI_3D 1S/C21H26F4N2O/c1-19(2,3)14-7-13(11-27-20(4,5)6)17(28)15(9-14)12-8-16(22)18(26-10-12)21(23,24)25/h7-10,27-28H,11H2,1-6H3

AuxInfo 1/0/N:12,13,14,15,16,17,3,2,1,4,18,6,8,7,5,10,9,11,19,21,20,25,26,27,28,22,23,24/E:(1,2,3)(4,5,6)(23,24,25)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s4s5;s1d3;s3;s5d8;s2;d10;;;;;;;s8;s7s12s13s14;s11;s15s16s17;d4s11;s18s21;s9;s10;s20;s20;s20;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;s24;/rC:-2.6026,.5001,0;;-3.4723,-1.0011,0;-.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4679,-.0011,0;-2.6026,-1.505,0;-1.7284,-1.0089,0;.8675,.4975,0;.8675,1.5027,0;-4.8345,-.3651,0;-3.8319,1.3655,0;-5.1985,1.0015,0;-.8839,-4.5127,0;-2.2515,-4.8726,0;-1.2438,-3.145,0;-2.607,-2.505,0;-4.3332,.5002,0;1.735,2.0001,0;-1.7477,-4.0088,0;0,2.0104,0;-2.6115,-3.505,0;-.2141,-1.8862,0;1.7328,-.0038,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-2.6025,1.0001,0;0,-.5,0;-3.9061,-1.2498,0;-1.3012,1.7514,0;-4.4019,-.6157,0;-5.2671,-.1144,0;-5.0851,-.7977,0;-4.2645,1.6161,0;-3.3993,1.1148,0;-3.5813,1.7981,0;-5.4491,.5689,0;-4.9478,1.4342,0;-5.6311,1.2522,0;-1.1358,-4.9446,0;-.6319,-4.0808,0;-.452,-4.7646,0;-1.8196,-5.1246,0;-2.6834,-4.6207,0;-2.5034,-5.3045,0;-1.6757,-2.8931,0;-.8119,-3.397,0;-.9919,-2.7131,0;-2.107,-2.5072,0;-3.107,-2.5028,0;-3.0456,-3.7531,0;.2192,-1.6368,0;

Duplicates DB15609_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15609_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15609_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15609_p0.sdf

Formula	C₂₁H₂₆F₄N₂O
MW	398.45
InChIKey	DYULPLHABFGTOQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	6.1886
PSA	45.15
MR	102.96
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.2829
PM7_Total_Energy_ev	-5461.77287
PM7_Electronic_Energy_ev	-41267.88547
PM7_Dipole_Debye	10.44162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	410.78
PM7_COSMO_Volue_cubic_ang	475.85
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	3.2952037503146236
OPENEYE_Name	4-~{tert}-butyl-2-[(~{tert}-butylamino)methyl]-6-[5-fluoro-6-(trifluoromethyl)-3-pyridyl]phenol
SMILES	c1c(c(c(cc1C(C)(C)C)CNC(C)(C)C)O)c2cc(c(nc2)C(F)(F)F)F
Canonical_SMILES	Oc1c(CNC(C)(C)C)cc(cc1c1cnc(c(c1)F)C(F)(F)F)C(C)(C)C
InChI	1/C21H26F4N2O/c1-19(2,3)14-7-13(11-27-20(4,5)6)17(28)15(9-14)12-8-16(22)18(26-10-12)21(23,24)25/h7-10,27-28H,11H2,1-6H3
InChI_3D	1S/C21H26F4N2O/c1-19(2,3)14-7-13(11-27-20(4,5)6)17(28)15(9-14)12-8-16(22)18(26-10-12)21(23,24)25/h7-10,27-28H,11H2,1-6H3
AuxInfo	1/0/N:12,13,14,15,16,17,3,2,1,4,18,6,8,7,5,10,9,11,19,21,20,25,26,27,28,22,23,24/E:(1,2,3)(4,5,6)(23,24,25)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s4s5;s1d3;s3;s5d8;s2;d10;;;;;;;s8;s7s12s13s14;s11;s15s16s17;d4s11;s18s21;s9;s10;s20;s20;s20;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;s24;/rC:-2.6026,.5001,0;;-3.4723,-1.0011,0;-.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4679,-.0011,0;-2.6026,-1.505,0;-1.7284,-1.0089,0;.8675,.4975,0;.8675,1.5027,0;-4.8345,-.3651,0;-3.8319,1.3655,0;-5.1985,1.0015,0;-.8839,-4.5127,0;-2.2515,-4.8726,0;-1.2438,-3.145,0;-2.607,-2.505,0;-4.3332,.5002,0;1.735,2.0001,0;-1.7477,-4.0088,0;0,2.0104,0;-2.6115,-3.505,0;-.2141,-1.8862,0;1.7328,-.0038,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-2.6025,1.0001,0;0,-.5,0;-3.9061,-1.2498,0;-1.3012,1.7514,0;-4.4019,-.6157,0;-5.2671,-.1144,0;-5.0851,-.7977,0;-4.2645,1.6161,0;-3.3993,1.1148,0;-3.5813,1.7981,0;-5.4491,.5689,0;-4.9478,1.4342,0;-5.6311,1.2522,0;-1.1358,-4.9446,0;-.6319,-4.0808,0;-.452,-4.7646,0;-1.8196,-5.1246,0;-2.6834,-4.6207,0;-2.5034,-5.3045,0;-1.6757,-2.8931,0;-.8119,-3.397,0;-.9919,-2.7131,0;-2.107,-2.5072,0;-3.107,-2.5028,0;-3.0456,-3.7531,0;.2192,-1.6368,0;
Duplicates	DB15609_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15609_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15609_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15609_p0.sdf