CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07154_p0 (6538)

Formula C₁₆H₂₀F₃N₃O₂

MW 343.35

InChIKey SWKGZJAAGSVROJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.0678

PSA 75.43

MR 89.0661

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.12824

PM7_Total_Energy_ev -4781.90473

PM7_Electronic_Energy_ev -33907.74182

PM7_Dipole_Debye 7.96926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.565

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 331.77

PM7_COSMO_Volue_cubic_ang 395.95

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 9.565

PM7_Energy_Gap_ev 8.611

PM7_Global_Hardness_ev 4.3055

PM7_Global_Softness_ev 0.23226106143305075

PM7_Chemical_Potential_ev -5.2595

PM7_Electronigativity_ev 5.2595

PM7_Back_Donation_Energy_ev -1.076375

PM7_Electrophilicity_ev 3.212442254093601

OPENEYE_Name (3~{R})-4-[(3~{R})-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one

SMILES c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCCNC(=O)C2C)N

Canonical_SMILES N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCNC(=O)[C@H]1C

InChI 1/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1

AuxInfo 1/1/N:13,9,10,11,14,1,15,2,12,3,16,5,4,6,8,7,23,22,24,19,17,18,21,20/F:m/rA:44cCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s9;s7;s12;s3;s8;s14s15;s7s10;s8s11s12;s16;d7;d8;s4;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;/rC:-3.2216,3.8945,0;-3.2334,5.8996,0;-2.3592,4.4008,0;-4.0943,4.3932,0;-2.3607,5.4008,0;-4.1047,5.3983,0;2.2562,.0066,0;1.1137,2.4161,0;;.6314,-.7843,0;.2149,.9798,0;2.0276,.9866,0;3.7776,.9966,0;-1.491,3.9046,0;.2455,2.9123,0;-.6227,3.4084,0;1.6314,-.783,0;1.1181,1.4161,0;-.1266,4.2767,0;3.2321,-.2117,0;1.9775,2.9199,0;-4.9566,3.8869,0;-1.4961,5.9034,0;-4.9729,5.8945,0;-3.2186,3.3945,0;-3.2342,6.3996,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.1356,1.4748,0;3.7747,1.4966,0;3.7804,.4966,0;4.2776,.9995,0;-1.2429,4.3387,0;-1.7391,3.4705,0;-.0026,2.4782,0;.4936,3.3464,0;-.8708,2.9743,0;1.8495,-1.2329,0;-.3785,4.7086,0;.3734,4.2789,0;

Duplicates DB07154_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07154_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07154_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07154_p0.sdf

Formula	C₁₆H₂₀F₃N₃O₂
MW	343.35
InChIKey	SWKGZJAAGSVROJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.0678
PSA	75.43
MR	89.0661
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.12824
PM7_Total_Energy_ev	-4781.90473
PM7_Electronic_Energy_ev	-33907.74182
PM7_Dipole_Debye	7.96926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.565
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	331.77
PM7_COSMO_Volue_cubic_ang	395.95
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	9.565
PM7_Energy_Gap_ev	8.611
PM7_Global_Hardness_ev	4.3055
PM7_Global_Softness_ev	0.23226106143305075
PM7_Chemical_Potential_ev	-5.2595
PM7_Electronigativity_ev	5.2595
PM7_Back_Donation_Energy_ev	-1.076375
PM7_Electrophilicity_ev	3.212442254093601
OPENEYE_Name	(3~{R})-4-[(3~{R})-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
SMILES	c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCCNC(=O)C2C)N
Canonical_SMILES	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCNC(=O)[C@H]1C
InChI	1/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1
AuxInfo	1/1/N:13,9,10,11,14,1,15,2,12,3,16,5,4,6,8,7,23,22,24,19,17,18,21,20/F:m/rA:44cCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s9;s7;s12;s3;s8;s14s15;s7s10;s8s11s12;s16;d7;d8;s4;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;/rC:-3.2216,3.8945,0;-3.2334,5.8996,0;-2.3592,4.4008,0;-4.0943,4.3932,0;-2.3607,5.4008,0;-4.1047,5.3983,0;2.2562,.0066,0;1.1137,2.4161,0;;.6314,-.7843,0;.2149,.9798,0;2.0276,.9866,0;3.7776,.9966,0;-1.491,3.9046,0;.2455,2.9123,0;-.6227,3.4084,0;1.6314,-.783,0;1.1181,1.4161,0;-.1266,4.2767,0;3.2321,-.2117,0;1.9775,2.9199,0;-4.9566,3.8869,0;-1.4961,5.9034,0;-4.9729,5.8945,0;-3.2186,3.3945,0;-3.2342,6.3996,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.1356,1.4748,0;3.7747,1.4966,0;3.7804,.4966,0;4.2776,.9995,0;-1.2429,4.3387,0;-1.7391,3.4705,0;-.0026,2.4782,0;.4936,3.3464,0;-.8708,2.9743,0;1.8495,-1.2329,0;-.3785,4.7086,0;.3734,4.2789,0;
Duplicates	DB07154_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07154_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07154_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07154_p0.sdf