CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15609_p7 (12539)

Formula C₂₁H₂₇F₄N₂O

MW 399.46

InChIKey DYULPLHABFGTOQ-ONVPGXFONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 4.7715

PSA 49.73

MR 104.217

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.29812

PM7_Total_Energy_ev -5469.10749

PM7_Electronic_Energy_ev -41778.03187

PM7_Dipole_Debye 20.29857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.616

PM7_LUMO_Energy_ev -3.874

PM7_COSMO_Area_square_ang 411.86

PM7_COSMO_Volue_cubic_ang 478.28

PM7_Electron_Affinity_ev 3.874

PM7_Ionization_Energy_ev 12.616

PM7_Energy_Gap_ev 8.742

PM7_Global_Hardness_ev 4.371

PM7_Global_Softness_ev 0.22878059940517045

PM7_Chemical_Potential_ev -8.245

PM7_Electronigativity_ev 8.245

PM7_Back_Donation_Energy_ev -1.09275

PM7_Electrophilicity_ev 7.7762554335392355

OPENEYE_Name ~{tert}-butyl-[[5-~{tert}-butyl-3-[5-fluoro-6-(trifluoromethyl)-3-pyridyl]-2-hydroxy-phenyl]methyl]ammonium

SMILES c1c(c(c(cc1C(C)(C)C)C[NH2+]C(C)(C)C)O)c2cc(c(nc2)C(F)(F)F)F

Canonical_SMILES Oc1c(C[NH2+]C(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/p+1/fC21H27F4N2O/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+OFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-2.3773,-1.3849,0;;-4.1123,-1.3925,0;-.8675,1.5027,0;-2.3818,-.3797,0;-.8675,.4975,0;-3.2427,-1.8862,0;-4.1168,-.3873,0;-3.2515,.1242,0;.8675,.4975,0;.8675,1.5027,0;-2.2383,-2.8818,0;-4.2382,-2.8906,0;-3.2338,-3.8862,0;-7.5955,1.5871,0;-7.2194,.2238,0;-6.2322,1.9632,0;-4.9864,.1063,0;-3.2382,-2.8862,0;1.735,2.0001,0;-6.7258,1.0935,0;0,2.0104,0;-5.8561,.5999,0;-3.2559,1.1242,0;1.7328,-.0038,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-1.9436,-1.6336,0;0,-.5,0;-4.5439,-1.6451,0;-1.3012,1.7514,0;-2.2405,-2.3818,0;-2.2361,-3.3818,0;-1.7383,-2.8796,0;-4.236,-3.3906,0;-4.2404,-2.3906,0;-4.7382,-2.8928,0;-2.7339,-3.884,0;-3.7338,-3.8884,0;-3.2316,-4.3862,0;-7.3487,2.022,0;-7.8423,1.1523,0;-8.0303,1.834,0;-7.6543,.4707,0;-6.7846,-.023,0;-7.4662,-.211,0;-5.7973,1.7164,0;-6.667,2.21,0;-5.9854,2.398,0;-4.7396,.5411,0;-5.2332,-.3286,0;-5.6093,1.0347,0;-3.69,1.3723,0;-6.1029,.1651,0;

Duplicates DB15609_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15609_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15609_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15609_p7.sdf

Formula	C₂₁H₂₇F₄N₂O
MW	399.46
InChIKey	DYULPLHABFGTOQ-ONVPGXFONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	4.7715
PSA	49.73
MR	104.217
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.29812
PM7_Total_Energy_ev	-5469.10749
PM7_Electronic_Energy_ev	-41778.03187
PM7_Dipole_Debye	20.29857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.616
PM7_LUMO_Energy_ev	-3.874
PM7_COSMO_Area_square_ang	411.86
PM7_COSMO_Volue_cubic_ang	478.28
PM7_Electron_Affinity_ev	3.874
PM7_Ionization_Energy_ev	12.616
PM7_Energy_Gap_ev	8.742
PM7_Global_Hardness_ev	4.371
PM7_Global_Softness_ev	0.22878059940517045
PM7_Chemical_Potential_ev	-8.245
PM7_Electronigativity_ev	8.245
PM7_Back_Donation_Energy_ev	-1.09275
PM7_Electrophilicity_ev	7.7762554335392355
OPENEYE_Name	~{tert}-butyl-[[5-~{tert}-butyl-3-[5-fluoro-6-(trifluoromethyl)-3-pyridyl]-2-hydroxy-phenyl]methyl]ammonium
SMILES	c1c(c(c(cc1C(C)(C)C)C[NH2+]C(C)(C)C)O)c2cc(c(nc2)C(F)(F)F)F
Canonical_SMILES	Oc1c(C[NH2+]C(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/p+1/fC21H27F4N2O/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+OFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-2.3773,-1.3849,0;;-4.1123,-1.3925,0;-.8675,1.5027,0;-2.3818,-.3797,0;-.8675,.4975,0;-3.2427,-1.8862,0;-4.1168,-.3873,0;-3.2515,.1242,0;.8675,.4975,0;.8675,1.5027,0;-2.2383,-2.8818,0;-4.2382,-2.8906,0;-3.2338,-3.8862,0;-7.5955,1.5871,0;-7.2194,.2238,0;-6.2322,1.9632,0;-4.9864,.1063,0;-3.2382,-2.8862,0;1.735,2.0001,0;-6.7258,1.0935,0;0,2.0104,0;-5.8561,.5999,0;-3.2559,1.1242,0;1.7328,-.0038,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-1.9436,-1.6336,0;0,-.5,0;-4.5439,-1.6451,0;-1.3012,1.7514,0;-2.2405,-2.3818,0;-2.2361,-3.3818,0;-1.7383,-2.8796,0;-4.236,-3.3906,0;-4.2404,-2.3906,0;-4.7382,-2.8928,0;-2.7339,-3.884,0;-3.7338,-3.8884,0;-3.2316,-4.3862,0;-7.3487,2.022,0;-7.8423,1.1523,0;-8.0303,1.834,0;-7.6543,.4707,0;-6.7846,-.023,0;-7.4662,-.211,0;-5.7973,1.7164,0;-6.667,2.21,0;-5.9854,2.398,0;-4.7396,.5411,0;-5.2332,-.3286,0;-5.6093,1.0347,0;-3.69,1.3723,0;-6.1029,.1651,0;
Duplicates	DB15609_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15609_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15609_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15609_p7.sdf