CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07271_s0_p7 (6682)

Formula C₁₇H₂₀F₆N₃O₂

MW 412.36

InChIKey RMDAPSXWBVPVOG-PGVUCZTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.5832

PSA 77.05

MR 95.3218

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.74028

PM7_Total_Energy_ev -6296.00651

PM7_Electronic_Energy_ev -44809.6479

PM7_Dipole_Debye 11.0401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.601

PM7_LUMO_Energy_ev -3.906

PM7_COSMO_Area_square_ang 369.14

PM7_COSMO_Volue_cubic_ang 440.76

PM7_Electron_Affinity_ev 3.906

PM7_Ionization_Energy_ev 12.601

PM7_Energy_Gap_ev 8.695

PM7_Global_Hardness_ev 4.3475

PM7_Global_Softness_ev 0.23001725129384704

PM7_Chemical_Potential_ev -8.2535

PM7_Electronigativity_ev 8.2535

PM7_Back_Donation_Energy_ev -1.086875

PM7_Electrophilicity_ev 7.834417740080506

OPENEYE_Name [(1~{R})-3-oxo-3-[(2~{S})-3-oxo-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1-[(2,4,5-trifluorophenyl)methyl]propyl]ammonium

SMILES c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCCNC(=O)C2CC(F)(F)F)[NH3+]

Canonical_SMILES O=C1NCCCN([C@H]1CC(F)(F)F)C(=O)C[C@@H](Cc1cc(F)c(cc1F)F)[NH3+]

InChI 1/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/p+1/fC17H20F6N3O2/h24-25H/q+1

InChI_3D 1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/p+1/t10-,14+/m1/s1

AuxInfo 1/1/N:9,10,11,13,1,14,2,15,3,16,5,4,6,12,8,7,17,24,23,25,26,27,28,20,18,19,22,21/E:(21,22,23)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNN+OOFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s9;s7;s3;s8;s12;s13s14;s15;s7s10;s8s11s12;s16;d7;d8;s4;s5;s6;s17;s17;s17;s1;s2;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s18;s20;s20;s20;/rC:-3.2249,4.6445,0;-3.2367,6.6496,0;-2.3625,5.1508,0;-4.0976,5.1432,0;-2.364,6.1508,0;-4.108,6.1483,0;2.2562,.0066,0;1.1104,3.1661,0;;.6314,-.7843,0;.2149,.9798,0;2.0276,.9866,0;-1.4943,4.6546,0;.2422,3.6623,0;2.4056,2.6953,0;-.6261,4.1584,0;3.382,2.4793,0;1.6314,-.783,0;1.1181,1.4161,0;-.1299,5.0267,0;3.2321,-.2117,0;1.9742,3.6699,0;-4.9599,4.6369,0;-1.4995,6.6534,0;-4.9762,6.6445,0;3.598,3.4556,0;3.166,1.5029,0;4.3584,2.2632,0;-3.2219,4.1445,0;-3.2375,7.1496,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.5276,.9895,0;-1.2462,5.0887,0;-1.7424,4.2205,0;.4903,4.0964,0;-.0059,3.2282,0;2.5136,3.1835,0;1.9174,2.8033,0;-.8741,3.7243,0;1.8495,-1.2329,0;-.564,5.2748,0;.3042,4.7786,0;.1182,5.4608,0;

Duplicates DB07271_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07271_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07271_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07271_s0_p7.sdf

Formula	C₁₇H₂₀F₆N₃O₂
MW	412.36
InChIKey	RMDAPSXWBVPVOG-PGVUCZTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.5832
PSA	77.05
MR	95.3218
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.74028
PM7_Total_Energy_ev	-6296.00651
PM7_Electronic_Energy_ev	-44809.6479
PM7_Dipole_Debye	11.0401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.601
PM7_LUMO_Energy_ev	-3.906
PM7_COSMO_Area_square_ang	369.14
PM7_COSMO_Volue_cubic_ang	440.76
PM7_Electron_Affinity_ev	3.906
PM7_Ionization_Energy_ev	12.601
PM7_Energy_Gap_ev	8.695
PM7_Global_Hardness_ev	4.3475
PM7_Global_Softness_ev	0.23001725129384704
PM7_Chemical_Potential_ev	-8.2535
PM7_Electronigativity_ev	8.2535
PM7_Back_Donation_Energy_ev	-1.086875
PM7_Electrophilicity_ev	7.834417740080506
OPENEYE_Name	[(1~{R})-3-oxo-3-[(2~{S})-3-oxo-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1-[(2,4,5-trifluorophenyl)methyl]propyl]ammonium
SMILES	c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCCNC(=O)C2CC(F)(F)F)[NH3+]
Canonical_SMILES	O=C1NCCCN([C@H]1CC(F)(F)F)C(=O)C[C@@H](Cc1cc(F)c(cc1F)F)[NH3+]
InChI	1/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/p+1/fC17H20F6N3O2/h24-25H/q+1
InChI_3D	1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/p+1/t10-,14+/m1/s1
AuxInfo	1/1/N:9,10,11,13,1,14,2,15,3,16,5,4,6,12,8,7,17,24,23,25,26,27,28,20,18,19,22,21/E:(21,22,23)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNN+OOFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s9;s7;s3;s8;s12;s13s14;s15;s7s10;s8s11s12;s16;d7;d8;s4;s5;s6;s17;s17;s17;s1;s2;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s18;s20;s20;s20;/rC:-3.2249,4.6445,0;-3.2367,6.6496,0;-2.3625,5.1508,0;-4.0976,5.1432,0;-2.364,6.1508,0;-4.108,6.1483,0;2.2562,.0066,0;1.1104,3.1661,0;;.6314,-.7843,0;.2149,.9798,0;2.0276,.9866,0;-1.4943,4.6546,0;.2422,3.6623,0;2.4056,2.6953,0;-.6261,4.1584,0;3.382,2.4793,0;1.6314,-.783,0;1.1181,1.4161,0;-.1299,5.0267,0;3.2321,-.2117,0;1.9742,3.6699,0;-4.9599,4.6369,0;-1.4995,6.6534,0;-4.9762,6.6445,0;3.598,3.4556,0;3.166,1.5029,0;4.3584,2.2632,0;-3.2219,4.1445,0;-3.2375,7.1496,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.5276,.9895,0;-1.2462,5.0887,0;-1.7424,4.2205,0;.4903,4.0964,0;-.0059,3.2282,0;2.5136,3.1835,0;1.9174,2.8033,0;-.8741,3.7243,0;1.8495,-1.2329,0;-.564,5.2748,0;.3042,4.7786,0;.1182,5.4608,0;
Duplicates	DB07271_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07271_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07271_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07271_s0_p7.sdf