CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07021_p0 (6364)

Formula C₁₆H₁₃F₃N₄

MW 318.31

InChIKey SOSYXEPELJIJHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.2161

PSA 56.73

MR 78.3244

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.57876

PM7_Total_Energy_ev -4281.23304

PM7_Electronic_Energy_ev -28105.043

PM7_Dipole_Debye 5.20398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 307.27

PM7_COSMO_Volue_cubic_ang 346.41

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 3.186402370335602

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-amine

SMILES c1cncc2c1n3c(n2)CC(C(C3)N)c4cc(c(cc4F)F)F

Canonical_SMILES N[C@H]1Cn2c(C[C@@H]1c1cc(F)c(cc1F)F)nc1c2ccnc1

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

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/t9-,13+/m1/s1

AuxInfo 1/0/N:1,4,2,13,3,5,14,6,15,10,9,11,16,7,8,12,22,21,23,20,17,18,19/rA:36cCCCCCCCCCCCCCCCCNNNNFFFHHHHHHHHHHHHH/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;/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;1.7215,-.828,0;1.5935,-1.6845,0;

Duplicates DB07021_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07021_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07021_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07021_p0.sdf

Formula	C₁₆H₁₃F₃N₄
MW	318.31
InChIKey	SOSYXEPELJIJHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.2161
PSA	56.73
MR	78.3244
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.57876
PM7_Total_Energy_ev	-4281.23304
PM7_Electronic_Energy_ev	-28105.043
PM7_Dipole_Debye	5.20398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	307.27
PM7_COSMO_Volue_cubic_ang	346.41
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	3.186402370335602
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-amine
SMILES	c1cncc2c1n3c(n2)CC(C(C3)N)c4cc(c(cc4F)F)F
Canonical_SMILES	N[C@H]1Cn2c(C[C@@H]1c1cc(F)c(cc1F)F)nc1c2ccnc1
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
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/t9-,13+/m1/s1
AuxInfo	1/0/N:1,4,2,13,3,5,14,6,15,10,9,11,16,7,8,12,22,21,23,20,17,18,19/rA:36cCCCCCCCCCCCCCCCCNNNNFFFHHHHHHHHHHHHH/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;/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;1.7215,-.828,0;1.5935,-1.6845,0;
Duplicates	DB07021_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07021_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07021_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07021_p0.sdf