CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01261_p7 (1489)

Formula C₁₆H₁₆F₆N₅O

MW 408.33

InChIKey MFFMDFFZMYYVKS-VHWIILGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.2376

PSA 78.66

MR 88.5101

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.21707

PM7_Total_Energy_ev -6194.12581

PM7_Electronic_Energy_ev -42637.09719

PM7_Dipole_Debye 21.2747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.148

PM7_LUMO_Energy_ev -3.867

PM7_COSMO_Area_square_ang 366.67

PM7_COSMO_Volue_cubic_ang 422.42

PM7_Electron_Affinity_ev 3.867

PM7_Ionization_Energy_ev 13.148

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -8.5075

PM7_Electronigativity_ev 8.5075

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 7.798465278526021

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

SMILES c1c(c(cc(c1F)F)F)CC(CC(=O)N2Cc3nnc(n3CC2)C(F)(F)F)[NH3+]

Canonical_SMILES O=C(N1CCn2c(C1)nnc2C(F)(F)F)C[C@@H](Cc1cc(F)c(cc1F)F)[NH3+]

InChI 1/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/p+1/fC16H16F6N5O/h23H/q+1

InChI_3D 1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/p+1/t9-/m1/s1

AuxInfo 1/1/N:12,11,13,1,14,2,10,3,15,5,4,6,7,9,8,16,24,23,25,26,27,28,21,17,18,20,19,22/E:(20,21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNNN+OFFFFFFHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s7;;s11;s3;s9;s13s14;s8;d7;d8s17;s7s8s11;s9s10s12;s15;d9;s4;s5;s6;s16;s16;s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s21;s21;s21;/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;1.736,-1.0071,0;2.6938,.311,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;-.8611,-4.507,0;-.8639,-2.507,0;-.8625,-3.507,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-1.8625,-3.5084,0;-1.732,-1.0082,0;.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;-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 DB01261_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01261_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01261_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01261_p7.sdf

Formula	C₁₆H₁₆F₆N₅O
MW	408.33
InChIKey	MFFMDFFZMYYVKS-VHWIILGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.2376
PSA	78.66
MR	88.5101
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.21707
PM7_Total_Energy_ev	-6194.12581
PM7_Electronic_Energy_ev	-42637.09719
PM7_Dipole_Debye	21.2747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.148
PM7_LUMO_Energy_ev	-3.867
PM7_COSMO_Area_square_ang	366.67
PM7_COSMO_Volue_cubic_ang	422.42
PM7_Electron_Affinity_ev	3.867
PM7_Ionization_Energy_ev	13.148
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-8.5075
PM7_Electronigativity_ev	8.5075
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	7.798465278526021
OPENEYE_Name	[(1~{R})-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-[(2,4,5-trifluorophenyl)methyl]propyl]ammonium
SMILES	c1c(c(cc(c1F)F)F)CC(CC(=O)N2Cc3nnc(n3CC2)C(F)(F)F)[NH3+]
Canonical_SMILES	O=C(N1CCn2c(C1)nnc2C(F)(F)F)C[C@@H](Cc1cc(F)c(cc1F)F)[NH3+]
InChI	1/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/p+1/fC16H16F6N5O/h23H/q+1
InChI_3D	1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/p+1/t9-/m1/s1
AuxInfo	1/1/N:12,11,13,1,14,2,10,3,15,5,4,6,7,9,8,16,24,23,25,26,27,28,21,17,18,20,19,22/E:(20,21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNNN+OFFFFFFHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s7;;s11;s3;s9;s13s14;s8;d7;d8s17;s7s8s11;s9s10s12;s15;d9;s4;s5;s6;s16;s16;s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s21;s21;s21;/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;1.736,-1.0071,0;2.6938,.311,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;-.8611,-4.507,0;-.8639,-2.507,0;-.8625,-3.507,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-1.8625,-3.5084,0;-1.732,-1.0082,0;.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;-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	DB01261_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01261_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01261_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01261_p7.sdf