CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12625_p7 (10401)

Formula C₁₉H₂₇F₃N₃O₃

MW 402.44

InChIKey LCDDAGSJHKEABN-XVZJGXHANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.0558

PSA 86.28

MR 105.868

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.31674

PM7_Total_Energy_ev -5534.26454

PM7_Electronic_Energy_ev -44537.81579

PM7_Dipole_Debye 11.65175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.48

PM7_LUMO_Energy_ev -3.648

PM7_COSMO_Area_square_ang 386.3

PM7_COSMO_Volue_cubic_ang 481.78

PM7_Electron_Affinity_ev 3.648

PM7_Ionization_Energy_ev 12.48

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -8.064

PM7_Electronigativity_ev 8.064

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 7.362782608695652

OPENEYE_Name [(1~{R})-3-[(2~{R})-2-(~{tert}-butoxymethyl)-3-oxo-piperazin-1-yl]-3-oxo-1-[(2,4,5-trifluorophenyl)methyl]propyl]ammonium

SMILES c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCNC(=O)C2COC(C)(C)C)[NH3+]

Canonical_SMILES [NH3+][C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCNC(=O)[C@H]1COC(C)(C)C

InChI 1/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/p+1/fC19H27F3N3O3/h23-24H/q+1

InChI_3D 1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/p+1/t12-,16-/m1/s1

AuxInfo 1/1/N:12,13,14,9,10,15,1,16,2,17,3,18,5,4,6,11,8,7,19,27,26,28,22,20,21,24,23,25/E:(1,2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s7;;;;s3;s8;s11;s15s16;s12s13s14;s7s9;s8s10s11;s18;d7;d8;s17s19;s4;s5;s6;s1;s2;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s22;s22;s22;/rC:3.4613,4.0101,0;3.4643,6.0152,0;2.5967,4.5126,0;4.3318,4.5127,0;2.5938,5.5126,0;4.3378,5.5178,0;-1.7348,0,0;-.8674,2.5126,0;;0,1.0051,0;-1.7348,1.0051,0;-6.411,.1713,0;-5.251,-.6377,0;-5.6021,1.3313,0;1.7307,4.0126,0;-.0014,3.0126,0;-3.4576,.6979,0;.8647,3.5126,0;-5.4266,.3468,0;-.8674,-.4976,0;-.8674,1.5126,0;.3647,4.3786,0;-2.6001,-.5012,0;-1.7334,3.0126,0;-4.4421,.5224,0;5.1964,4.0101,0;1.7271,6.0114,0;5.2038,6.0178,0;3.4606,3.5101,0;3.4629,6.5152,0;.4925,.0864,0;.1701,-.4702,0;.1728,1.4743,0;.4922,.9173,0;-1.9076,1.4743,0;-6.4988,.6635,0;-6.3233,-.321,0;-6.9033,.0835,0;-5.7433,-.7254,0;-4.7588,-.5499,0;-5.1632,-1.1299,0;-5.1099,1.4191,0;-6.0943,1.2435,0;-5.6899,1.8235,0;1.4807,4.4456,0;1.9807,3.5796,0;-.2514,3.4456,0;.2486,2.5796,0;-3.5454,1.1901,0;-3.3699,.2057,0;1.1147,3.0796,0;-.8674,-.9976,0;.7977,4.6286,0;-.0684,4.1286,0;.1147,4.8116,0;

Duplicates DB12625_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12625_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12625_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12625_p7.sdf

Formula	C₁₉H₂₇F₃N₃O₃
MW	402.44
InChIKey	LCDDAGSJHKEABN-XVZJGXHANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.0558
PSA	86.28
MR	105.868
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.31674
PM7_Total_Energy_ev	-5534.26454
PM7_Electronic_Energy_ev	-44537.81579
PM7_Dipole_Debye	11.65175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.48
PM7_LUMO_Energy_ev	-3.648
PM7_COSMO_Area_square_ang	386.3
PM7_COSMO_Volue_cubic_ang	481.78
PM7_Electron_Affinity_ev	3.648
PM7_Ionization_Energy_ev	12.48
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-8.064
PM7_Electronigativity_ev	8.064
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	7.362782608695652
OPENEYE_Name	[(1~{R})-3-[(2~{R})-2-(~{tert}-butoxymethyl)-3-oxo-piperazin-1-yl]-3-oxo-1-[(2,4,5-trifluorophenyl)methyl]propyl]ammonium
SMILES	c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCNC(=O)C2COC(C)(C)C)[NH3+]
Canonical_SMILES	[NH3+][C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCNC(=O)[C@H]1COC(C)(C)C
InChI	1/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/p+1/fC19H27F3N3O3/h23-24H/q+1
InChI_3D	1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/p+1/t12-,16-/m1/s1
AuxInfo	1/1/N:12,13,14,9,10,15,1,16,2,17,3,18,5,4,6,11,8,7,19,27,26,28,22,20,21,24,23,25/E:(1,2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s7;;;;s3;s8;s11;s15s16;s12s13s14;s7s9;s8s10s11;s18;d7;d8;s17s19;s4;s5;s6;s1;s2;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s22;s22;s22;/rC:3.4613,4.0101,0;3.4643,6.0152,0;2.5967,4.5126,0;4.3318,4.5127,0;2.5938,5.5126,0;4.3378,5.5178,0;-1.7348,0,0;-.8674,2.5126,0;;0,1.0051,0;-1.7348,1.0051,0;-6.411,.1713,0;-5.251,-.6377,0;-5.6021,1.3313,0;1.7307,4.0126,0;-.0014,3.0126,0;-3.4576,.6979,0;.8647,3.5126,0;-5.4266,.3468,0;-.8674,-.4976,0;-.8674,1.5126,0;.3647,4.3786,0;-2.6001,-.5012,0;-1.7334,3.0126,0;-4.4421,.5224,0;5.1964,4.0101,0;1.7271,6.0114,0;5.2038,6.0178,0;3.4606,3.5101,0;3.4629,6.5152,0;.4925,.0864,0;.1701,-.4702,0;.1728,1.4743,0;.4922,.9173,0;-1.9076,1.4743,0;-6.4988,.6635,0;-6.3233,-.321,0;-6.9033,.0835,0;-5.7433,-.7254,0;-4.7588,-.5499,0;-5.1632,-1.1299,0;-5.1099,1.4191,0;-6.0943,1.2435,0;-5.6899,1.8235,0;1.4807,4.4456,0;1.9807,3.5796,0;-.2514,3.4456,0;.2486,2.5796,0;-3.5454,1.1901,0;-3.3699,.2057,0;1.1147,3.0796,0;-.8674,-.9976,0;.7977,4.6286,0;-.0684,4.1286,0;.1147,4.8116,0;
Duplicates	DB12625_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12625_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12625_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12625_p7.sdf