CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07021_p7 (6365)

Formula C₁₆H₁₄F₃N₄

MW 319.31

InChIKey SOSYXEPELJIJHZ-YSCTYQGZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 1.799

PSA 58.35

MR 79.5821

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.43292

PM7_Total_Energy_ev -4287.48436

PM7_Electronic_Energy_ev -28587.80282

PM7_Dipole_Debye 14.58031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.109

PM7_LUMO_Energy_ev -4.473

PM7_COSMO_Area_square_ang 305.16

PM7_COSMO_Volue_cubic_ang 345.18

PM7_Electron_Affinity_ev 4.473

PM7_Ionization_Energy_ev 12.109

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -8.291

PM7_Electronigativity_ev 8.291

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 9.002184520691461

OPENEYE_Name [(11~{R},12~{R})-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,8-tetraen-12-yl]ammonium

SMILES c1cncc2c1n3c(n2)CC(C(C3)[NH3+])c4cc(c(cc4F)F)F

Canonical_SMILES Fc1cc(F)c(cc1[C@H]1Cc2nc3c(n2C[C@@H]1[NH3+])ccnc3)F

InChI 1/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/p+1/fC16H14F3N4/h20H/q+1

InChI_3D 1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/p+1/t9-,13+/m1/s1

AuxInfo 1/1/N:1,4,2,13,3,5,14,6,15,10,9,11,16,7,8,12,22,21,23,20,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCCCNNNN+FFFHHHHHHHHHHHHHH/rB:;;d1;;d2;s5;s1d7;s2;d3s6;s3d9;;s12;;s6s13;s14s15;s4d5;s7d12;s8s12s14;s16;s9;s10;s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s20;s20;s20;/rC:-3.6518,-1.1492,0;.7213,2.2986,0;2.7047,2.0043,0;-4.6369,-.9329,0;-4.2648,.7681,0;1.09,1.3691,0;-3.2868,.5554,0;-2.9803,-.4033,0;1.3474,3.085,0;2.0786,1.2179,0;2.3423,2.9418,0;-1.6599,.5538,0;-.6715,.7607,0;-1.3124,-1.1604,0;;-.3205,-.9605,0;-4.9434,.0258,0;-2.4768,1.1478,0;-1.9803,-.4068,0;1.4103,-1.2193,0;.9786,4.0145,0;2.4433,.2868,0;2.9652,3.7241,0;-3.4989,-1.6252,0;.2267,2.372,0;3.199,1.9287,0;-4.9736,-1.3026,0;-4.4164,1.2446,0;-.8563,1.2253,0;-.2455,1.0224,0;-1.1296,-1.6258,0;-1.7387,-1.4216,0;.4395,-.2385,0;-.3079,-1.4603,0;1.4842,-.7248,0;1.3363,-1.7138,0;1.9048,-1.2932,0;

Duplicates DB07021_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07021_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07021_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07021_p7.sdf

Formula	C₁₆H₁₄F₃N₄
MW	319.31
InChIKey	SOSYXEPELJIJHZ-YSCTYQGZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	1.799
PSA	58.35
MR	79.5821
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.43292
PM7_Total_Energy_ev	-4287.48436
PM7_Electronic_Energy_ev	-28587.80282
PM7_Dipole_Debye	14.58031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.109
PM7_LUMO_Energy_ev	-4.473
PM7_COSMO_Area_square_ang	305.16
PM7_COSMO_Volue_cubic_ang	345.18
PM7_Electron_Affinity_ev	4.473
PM7_Ionization_Energy_ev	12.109
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-8.291
PM7_Electronigativity_ev	8.291
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	9.002184520691461
OPENEYE_Name	[(11~{R},12~{R})-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,8-tetraen-12-yl]ammonium
SMILES	c1cncc2c1n3c(n2)CC(C(C3)[NH3+])c4cc(c(cc4F)F)F
Canonical_SMILES	Fc1cc(F)c(cc1[C@H]1Cc2nc3c(n2C[C@@H]1[NH3+])ccnc3)F
InChI	1/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/p+1/fC16H14F3N4/h20H/q+1
InChI_3D	1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/p+1/t9-,13+/m1/s1
AuxInfo	1/1/N:1,4,2,13,3,5,14,6,15,10,9,11,16,7,8,12,22,21,23,20,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCCCNNNN+FFFHHHHHHHHHHHHHH/rB:;;d1;;d2;s5;s1d7;s2;d3s6;s3d9;;s12;;s6s13;s14s15;s4d5;s7d12;s8s12s14;s16;s9;s10;s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s20;s20;s20;/rC:-3.6518,-1.1492,0;.7213,2.2986,0;2.7047,2.0043,0;-4.6369,-.9329,0;-4.2648,.7681,0;1.09,1.3691,0;-3.2868,.5554,0;-2.9803,-.4033,0;1.3474,3.085,0;2.0786,1.2179,0;2.3423,2.9418,0;-1.6599,.5538,0;-.6715,.7607,0;-1.3124,-1.1604,0;;-.3205,-.9605,0;-4.9434,.0258,0;-2.4768,1.1478,0;-1.9803,-.4068,0;1.4103,-1.2193,0;.9786,4.0145,0;2.4433,.2868,0;2.9652,3.7241,0;-3.4989,-1.6252,0;.2267,2.372,0;3.199,1.9287,0;-4.9736,-1.3026,0;-4.4164,1.2446,0;-.8563,1.2253,0;-.2455,1.0224,0;-1.1296,-1.6258,0;-1.7387,-1.4216,0;.4395,-.2385,0;-.3079,-1.4603,0;1.4842,-.7248,0;1.3363,-1.7138,0;1.9048,-1.2932,0;
Duplicates	DB07021_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07021_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07021_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07021_p7.sdf