CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14898_p7 (12106)

Formula C₁₉H₁₉F₆N₄O₃

MW 465.38

InChIKey WIIAMRXFUJLYEF-AGMPSWNVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.6292

PSA 92.07

MR 101.995

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.847

PM7_Total_Energy_ev -7008.29335

PM7_Electronic_Energy_ev -54404.27177

PM7_Dipole_Debye 19.79567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.881

PM7_LUMO_Energy_ev -3.697

PM7_COSMO_Area_square_ang 394.66

PM7_COSMO_Volue_cubic_ang 490.31

PM7_Electron_Affinity_ev 3.697

PM7_Ionization_Energy_ev 12.881

PM7_Energy_Gap_ev 9.184

PM7_Global_Hardness_ev 4.592

PM7_Global_Softness_ev 0.21777003484320556

PM7_Chemical_Potential_ev -8.289

PM7_Electronigativity_ev 8.289

PM7_Back_Donation_Energy_ev -1.148

PM7_Electrophilicity_ev 7.48121962108014

OPENEYE_Name [(1~{R})-3-[1-methoxycarbonyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]-3-oxo-1-[(2,4,5-trifluorophenyl)methyl]propyl]ammonium

SMILES c1c(c(cc(c1F)F)F)CC(CC(=O)N2Cc3c(nc(n3CC2)C(F)(F)F)C(=O)OC)[NH3+]

Canonical_SMILES COC(=O)c1nc(n2c1CN(CC2)C(=O)C[C@@H](Cc1cc(F)c(cc1F)F)[NH3+])C(F)(F)F

InChI 1/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/p+1/fC19H19F6N4O3/h26H/q+1

InChI_3D 1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/p+1/t10-/m1/s1

AuxInfo 1/1/N:15,14,13,16,1,17,2,12,3,18,5,4,6,8,11,7,10,9,19,28,27,29,30,31,32,23,20,22,21,25,24,26/E:(23,24,25)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;d7;;s7;;s8;;s13;;s3;s11;s16s17;s9;s7d9;s8s9s13;s11s12s14;s18;d10;d11;s10s15;s4;s5;s6;s19;s19;s19;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s23;s23;s23;/rC:.0085,-6.0033,0;-1.7251,-7.0109,0;-.8597,-5.507,0;.0099,-7.0085,0;-1.7265,-6.0057,0;-.8569,-7.5174,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.6938,.311,0;3.0028,-2.2695,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;4.2899,-3.4285,0;-.8611,-4.507,0;-.8639,-2.507,0;-.8625,-3.507,0;3.0028,1.262,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-1.8625,-3.5084,0;2.3336,-3.0126,0;-1.732,-1.0082,0;3.9809,-2.4774,0;.8781,-7.5047,0;-2.5925,-5.5057,0;-.8555,-8.5174,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;.4408,-5.7521,0;-2.1585,-7.2603,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;4.7654,-3.274,0;3.8143,-3.583,0;4.4444,-3.904,0;-1.3611,-4.5077,0;-.3611,-4.5063,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.3625,-3.5063,0;-1.8618,-4.0084,0;-1.8632,-3.0084,0;-2.3625,-3.5091,0;

Duplicates DB14898_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14898_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14898_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14898_p7.sdf

Formula	C₁₉H₁₉F₆N₄O₃
MW	465.38
InChIKey	WIIAMRXFUJLYEF-AGMPSWNVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.6292
PSA	92.07
MR	101.995
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.847
PM7_Total_Energy_ev	-7008.29335
PM7_Electronic_Energy_ev	-54404.27177
PM7_Dipole_Debye	19.79567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.881
PM7_LUMO_Energy_ev	-3.697
PM7_COSMO_Area_square_ang	394.66
PM7_COSMO_Volue_cubic_ang	490.31
PM7_Electron_Affinity_ev	3.697
PM7_Ionization_Energy_ev	12.881
PM7_Energy_Gap_ev	9.184
PM7_Global_Hardness_ev	4.592
PM7_Global_Softness_ev	0.21777003484320556
PM7_Chemical_Potential_ev	-8.289
PM7_Electronigativity_ev	8.289
PM7_Back_Donation_Energy_ev	-1.148
PM7_Electrophilicity_ev	7.48121962108014
OPENEYE_Name	[(1~{R})-3-[1-methoxycarbonyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]-3-oxo-1-[(2,4,5-trifluorophenyl)methyl]propyl]ammonium
SMILES	c1c(c(cc(c1F)F)F)CC(CC(=O)N2Cc3c(nc(n3CC2)C(F)(F)F)C(=O)OC)[NH3+]
Canonical_SMILES	COC(=O)c1nc(n2c1CN(CC2)C(=O)C[C@@H](Cc1cc(F)c(cc1F)F)[NH3+])C(F)(F)F
InChI	1/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/p+1/fC19H19F6N4O3/h26H/q+1
InChI_3D	1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/p+1/t10-/m1/s1
AuxInfo	1/1/N:15,14,13,16,1,17,2,12,3,18,5,4,6,8,11,7,10,9,19,28,27,29,30,31,32,23,20,22,21,25,24,26/E:(23,24,25)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;d7;;s7;;s8;;s13;;s3;s11;s16s17;s9;s7d9;s8s9s13;s11s12s14;s18;d10;d11;s10s15;s4;s5;s6;s19;s19;s19;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s23;s23;s23;/rC:.0085,-6.0033,0;-1.7251,-7.0109,0;-.8597,-5.507,0;.0099,-7.0085,0;-1.7265,-6.0057,0;-.8569,-7.5174,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.6938,.311,0;3.0028,-2.2695,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;4.2899,-3.4285,0;-.8611,-4.507,0;-.8639,-2.507,0;-.8625,-3.507,0;3.0028,1.262,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-1.8625,-3.5084,0;2.3336,-3.0126,0;-1.732,-1.0082,0;3.9809,-2.4774,0;.8781,-7.5047,0;-2.5925,-5.5057,0;-.8555,-8.5174,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;.4408,-5.7521,0;-2.1585,-7.2603,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;4.7654,-3.274,0;3.8143,-3.583,0;4.4444,-3.904,0;-1.3611,-4.5077,0;-.3611,-4.5063,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.3625,-3.5063,0;-1.8618,-4.0084,0;-1.8632,-3.0084,0;-2.3625,-3.5091,0;
Duplicates	DB14898_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14898_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14898_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14898_p7.sdf