CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01261_p0 (1488)

Formula C₁₆H₁₅F₆N₅O

MW 407.33

InChIKey MFFMDFFZMYYVKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.6547

PSA 77.04

MR 87.2524

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.32531

PM7_Total_Energy_ev -6187.23291

PM7_Electronic_Energy_ev -41728.4078

PM7_Dipole_Debye 4.41508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.131

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 368.82

PM7_COSMO_Volue_cubic_ang 421.05

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 10.131

PM7_Energy_Gap_ev 9.109

PM7_Global_Hardness_ev 4.5545

PM7_Global_Softness_ev 0.2195630694917115

PM7_Chemical_Potential_ev -5.5765

PM7_Electronigativity_ev 5.5765

PM7_Back_Donation_Energy_ev -1.138625

PM7_Electrophilicity_ev 3.4139150565374905

OPENEYE_Name (3~{R})-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

SMILES c1c(c(cc(c1F)F)F)CC(CC(=O)N2Cc3nnc(n3CC2)C(F)(F)F)N

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

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

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/t9-/m1/s1

AuxInfo 1/0/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)/rA:43cCCCCCCCCCCCCCCCCNNNNNOFFFFFFHHHHHHHHHHHHHHH/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;/rC:-4.3307,1.4882,0;-6.0674,.4858,0;-4.3322,.4881,0;-5.202,1.9895,0;-5.1961,-.0156,0;-6.0747,1.4909,0;1.736,-1.0071,0;2.6938,.311,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;-3.4655,-.0107,0;-1.732,-1.0082,0;-2.5988,-.5094,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-3.0976,-1.3762,0;-.8639,-2.507,0;-5.2004,2.9895,0;-5.1933,-1.0156,0;-6.9414,1.9897,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-3.8977,1.7381,0;-6.4993,.2339,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-3.7149,-.444,0;-3.2161,.4227,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.3494,-.0761,0;-3.5976,-1.3769,0;-2.847,-1.8088,0;

Duplicates DB01261_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01261_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01261_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01261_p0.sdf

Formula	C₁₆H₁₅F₆N₅O
MW	407.33
InChIKey	MFFMDFFZMYYVKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.6547
PSA	77.04
MR	87.2524
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.32531
PM7_Total_Energy_ev	-6187.23291
PM7_Electronic_Energy_ev	-41728.4078
PM7_Dipole_Debye	4.41508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.131
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	368.82
PM7_COSMO_Volue_cubic_ang	421.05
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	10.131
PM7_Energy_Gap_ev	9.109
PM7_Global_Hardness_ev	4.5545
PM7_Global_Softness_ev	0.2195630694917115
PM7_Chemical_Potential_ev	-5.5765
PM7_Electronigativity_ev	5.5765
PM7_Back_Donation_Energy_ev	-1.138625
PM7_Electrophilicity_ev	3.4139150565374905
OPENEYE_Name	(3~{R})-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES	c1c(c(cc(c1F)F)F)CC(CC(=O)N2Cc3nnc(n3CC2)C(F)(F)F)N
Canonical_SMILES	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1)nnc2C(F)(F)F
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
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/t9-/m1/s1
AuxInfo	1/0/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)/rA:43cCCCCCCCCCCCCCCCCNNNNNOFFFFFFHHHHHHHHHHHHHHH/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;/rC:-4.3307,1.4882,0;-6.0674,.4858,0;-4.3322,.4881,0;-5.202,1.9895,0;-5.1961,-.0156,0;-6.0747,1.4909,0;1.736,-1.0071,0;2.6938,.311,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;-3.4655,-.0107,0;-1.732,-1.0082,0;-2.5988,-.5094,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-3.0976,-1.3762,0;-.8639,-2.507,0;-5.2004,2.9895,0;-5.1933,-1.0156,0;-6.9414,1.9897,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-3.8977,1.7381,0;-6.4993,.2339,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-3.7149,-.444,0;-3.2161,.4227,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.3494,-.0761,0;-3.5976,-1.3769,0;-2.847,-1.8088,0;
Duplicates	DB01261_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01261_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01261_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01261_p0.sdf