CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08051_p7 (7581)

Formula C₂₂H₂₅F₃N₃O₂

MW 420.46

InChIKey XXRHRPGYYNOBHO-INRPLWNPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 2.5927

PSA 68.26

MR 115.127

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.34142

PM7_Total_Energy_ev -5579.04769

PM7_Electronic_Energy_ev -46509.36856

PM7_Dipole_Debye 6.8662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.553

PM7_LUMO_Energy_ev -3.508

PM7_COSMO_Area_square_ang 394.19

PM7_COSMO_Volue_cubic_ang 493.56

PM7_Electron_Affinity_ev 3.508

PM7_Ionization_Energy_ev 12.553

PM7_Energy_Gap_ev 9.045

PM7_Global_Hardness_ev 4.5225

PM7_Global_Softness_ev 0.22111663902708678

PM7_Chemical_Potential_ev -8.0305

PM7_Electronigativity_ev 8.0305

PM7_Back_Donation_Energy_ev -1.130625

PM7_Electrophilicity_ev 7.129787755666114

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

SMILES c1ccc(cc1)C(=O)N2CCCCCN2C(=O)CC(Cc3cc(c(cc3F)F)F)[NH3+]

Canonical_SMILES [NH3+][C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCCCN1C(=O)c1ccccc1

InChI 1/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/p+1/fC22H25F3N3O2/h26H/q+1

InChI_3D 1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/p+1/t17-/m1/s1

AuxInfo 1/1/N:1,15,2,3,17,16,4,5,19,18,20,6,21,7,8,9,22,11,10,12,14,13,29,28,30,25,24,23,27,26/E:(3,4)(7,8)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6;d7s9;s7d10;s8;;;s15;s15;s16;s17;s9;s14;s20s21;s13s18;s14s19s23;s22;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;s25;/rC:5.6831,1.0472,0;4.9069,.4166,0;5.5307,2.0356,0;3.969,.778,0;4.5928,2.397,0;-2.995,6.9354,0;-4.7287,5.9279,0;3.8071,1.77,0;-2.9935,5.9353,0;-3.8677,7.4342,0;-3.856,5.429,0;-4.739,6.933,0;2.1741,2.3992,0;.4792,3.9504,0;;1,.0013,0;-.6315,.7843,0;1.6249,.7909,0;-.4166,1.7641,0;-2.1254,5.4391,0;-.389,4.4466,0;-1.2572,4.9429,0;1.3962,1.7709,0;.4868,2.2004,0;-1.7534,4.0747,0;2.019,3.3871,0;1.343,4.4541,0;-3.8691,8.4342,0;-3.8502,4.4291,0;-5.6071,7.4292,0;6.1496,.8674,0;4.9852,-.0773,0;5.9202,2.3492,0;3.5809,.4627,0;4.5166,2.8911,0;-2.5627,7.1866,0;-5.1598,5.6747,0;.1124,-.4872,0;-.4497,-.2185,0;1.4511,-.2143,0;.8898,-.4864,0;-.9409,.3915,0;-1.0835,.998,0;2.0744,1.0099,0;1.9382,.4013,0;-.9166,1.7611,0;-.5296,2.2512,0;-2.3735,5.005,0;-1.8772,5.8732,0;-.6371,4.0125,0;-.1409,4.8807,0;-1.0091,5.3769,0;-1.3193,3.8265,0;-2.1875,4.3228,0;-2.0015,3.6406,0;

Duplicates DB08051_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08051_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08051_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08051_p7.sdf

Formula	C₂₂H₂₅F₃N₃O₂
MW	420.46
InChIKey	XXRHRPGYYNOBHO-INRPLWNPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	2.5927
PSA	68.26
MR	115.127
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.34142
PM7_Total_Energy_ev	-5579.04769
PM7_Electronic_Energy_ev	-46509.36856
PM7_Dipole_Debye	6.8662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.553
PM7_LUMO_Energy_ev	-3.508
PM7_COSMO_Area_square_ang	394.19
PM7_COSMO_Volue_cubic_ang	493.56
PM7_Electron_Affinity_ev	3.508
PM7_Ionization_Energy_ev	12.553
PM7_Energy_Gap_ev	9.045
PM7_Global_Hardness_ev	4.5225
PM7_Global_Softness_ev	0.22111663902708678
PM7_Chemical_Potential_ev	-8.0305
PM7_Electronigativity_ev	8.0305
PM7_Back_Donation_Energy_ev	-1.130625
PM7_Electrophilicity_ev	7.129787755666114
OPENEYE_Name	[(1~{R})-3-(2-benzoyldiazepan-1-yl)-3-oxo-1-[(2,4,5-trifluorophenyl)methyl]propyl]ammonium
SMILES	c1ccc(cc1)C(=O)N2CCCCCN2C(=O)CC(Cc3cc(c(cc3F)F)F)[NH3+]
Canonical_SMILES	[NH3+][C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCCCN1C(=O)c1ccccc1
InChI	1/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/p+1/fC22H25F3N3O2/h26H/q+1
InChI_3D	1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/p+1/t17-/m1/s1
AuxInfo	1/1/N:1,15,2,3,17,16,4,5,19,18,20,6,21,7,8,9,22,11,10,12,14,13,29,28,30,25,24,23,27,26/E:(3,4)(7,8)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6;d7s9;s7d10;s8;;;s15;s15;s16;s17;s9;s14;s20s21;s13s18;s14s19s23;s22;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;s25;/rC:5.6831,1.0472,0;4.9069,.4166,0;5.5307,2.0356,0;3.969,.778,0;4.5928,2.397,0;-2.995,6.9354,0;-4.7287,5.9279,0;3.8071,1.77,0;-2.9935,5.9353,0;-3.8677,7.4342,0;-3.856,5.429,0;-4.739,6.933,0;2.1741,2.3992,0;.4792,3.9504,0;;1,.0013,0;-.6315,.7843,0;1.6249,.7909,0;-.4166,1.7641,0;-2.1254,5.4391,0;-.389,4.4466,0;-1.2572,4.9429,0;1.3962,1.7709,0;.4868,2.2004,0;-1.7534,4.0747,0;2.019,3.3871,0;1.343,4.4541,0;-3.8691,8.4342,0;-3.8502,4.4291,0;-5.6071,7.4292,0;6.1496,.8674,0;4.9852,-.0773,0;5.9202,2.3492,0;3.5809,.4627,0;4.5166,2.8911,0;-2.5627,7.1866,0;-5.1598,5.6747,0;.1124,-.4872,0;-.4497,-.2185,0;1.4511,-.2143,0;.8898,-.4864,0;-.9409,.3915,0;-1.0835,.998,0;2.0744,1.0099,0;1.9382,.4013,0;-.9166,1.7611,0;-.5296,2.2512,0;-2.3735,5.005,0;-1.8772,5.8732,0;-.6371,4.0125,0;-.1409,4.8807,0;-1.0091,5.3769,0;-1.3193,3.8265,0;-2.1875,4.3228,0;-2.0015,3.6406,0;
Duplicates	DB08051_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08051_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08051_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08051_p7.sdf