CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08051_p0 (7580)

Formula C₂₂H₂₄F₃N₃O₂

MW 419.45

InChIKey XXRHRPGYYNOBHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.0098

PSA 66.64

MR 113.869

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.57504

PM7_Total_Energy_ev -5571.52314

PM7_Electronic_Energy_ev -46146.04447

PM7_Dipole_Debye 6.82059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 386.92

PM7_COSMO_Volue_cubic_ang 493.44

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 3.1665697163286834

OPENEYE_Name (3~{R})-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

SMILES c1ccc(cc1)C(=O)N2CCCCCN2C(=O)CC(Cc3cc(c(cc3F)F)F)N

Canonical_SMILES N[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

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/t17-/m1/s1

AuxInfo 1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.5667,1.7881,0;4.7905,1.1575,0;5.4144,2.7765,0;3.8526,1.5189,0;4.4764,3.1379,0;-3.8527,4.6791,0;-3.8644,6.6842,0;3.6907,2.5109,0;-2.9903,5.1853,0;-4.7254,5.1779,0;-2.9917,6.1854,0;-4.7357,6.183,0;2.7576,2.8705,0;.4825,3.2004,0;;1,.0013,0;-.6315,.7843,0;1.6249,.7909,0;-.4166,1.7641,0;-2.1221,4.6891,0;-.3857,3.6966,0;-1.2539,4.1929,0;1.3962,1.7709,0;.4868,2.2004,0;-.7577,5.061,0;2.6024,3.8584,0;1.3463,3.7041,0;-5.5878,4.6716,0;-2.1272,6.6879,0;-5.6039,6.6792,0;6.0332,1.6083,0;4.8689,.6637,0;5.8038,3.0901,0;3.4645,1.2036,0;4.4002,3.6321,0;-3.8498,4.1791,0;-3.8651,7.1842,0;.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;-1.874,5.1232,0;-2.3702,4.255,0;-.6338,3.2625,0;-.1376,4.1307,0;-1.502,3.7588,0;-1.0096,5.493,0;-.2577,5.0632,0;

Duplicates DB08051_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08051_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08051_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08051_p0.sdf

Formula	C₂₂H₂₄F₃N₃O₂
MW	419.45
InChIKey	XXRHRPGYYNOBHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.0098
PSA	66.64
MR	113.869
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.57504
PM7_Total_Energy_ev	-5571.52314
PM7_Electronic_Energy_ev	-46146.04447
PM7_Dipole_Debye	6.82059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	386.92
PM7_COSMO_Volue_cubic_ang	493.44
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	3.1665697163286834
OPENEYE_Name	(3~{R})-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES	c1ccc(cc1)C(=O)N2CCCCCN2C(=O)CC(Cc3cc(c(cc3F)F)F)N
Canonical_SMILES	N[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
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/t17-/m1/s1
AuxInfo	1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.5667,1.7881,0;4.7905,1.1575,0;5.4144,2.7765,0;3.8526,1.5189,0;4.4764,3.1379,0;-3.8527,4.6791,0;-3.8644,6.6842,0;3.6907,2.5109,0;-2.9903,5.1853,0;-4.7254,5.1779,0;-2.9917,6.1854,0;-4.7357,6.183,0;2.7576,2.8705,0;.4825,3.2004,0;;1,.0013,0;-.6315,.7843,0;1.6249,.7909,0;-.4166,1.7641,0;-2.1221,4.6891,0;-.3857,3.6966,0;-1.2539,4.1929,0;1.3962,1.7709,0;.4868,2.2004,0;-.7577,5.061,0;2.6024,3.8584,0;1.3463,3.7041,0;-5.5878,4.6716,0;-2.1272,6.6879,0;-5.6039,6.6792,0;6.0332,1.6083,0;4.8689,.6637,0;5.8038,3.0901,0;3.4645,1.2036,0;4.4002,3.6321,0;-3.8498,4.1791,0;-3.8651,7.1842,0;.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;-1.874,5.1232,0;-2.3702,4.255,0;-.6338,3.2625,0;-.1376,4.1307,0;-1.502,3.7588,0;-1.0096,5.493,0;-.2577,5.0632,0;
Duplicates	DB08051_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08051_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08051_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08051_p0.sdf