CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07072_p0 (6425)

Formula C₁₈H₁₉F₆N₅

MW 419.38

InChIKey CNKRZILQBKJWDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.8316

PSA 59.97

MR 94.5524

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.38181

PM7_Total_Energy_ev -6191.16867

PM7_Electronic_Energy_ev -43268.01725

PM7_Dipole_Debye 4.88965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.875

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 383.44

PM7_COSMO_Volue_cubic_ang 446.08

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 9.875

PM7_Energy_Gap_ev 9.06

PM7_Global_Hardness_ev 4.53

PM7_Global_Softness_ev 0.22075055187637968

PM7_Chemical_Potential_ev -5.345

PM7_Electronigativity_ev 5.345

PM7_Back_Donation_Energy_ev -1.1325

PM7_Electrophilicity_ev 3.153314017660044

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

SMILES c1c(c(cc(c1F)F)F)C2CCC(CC2N)N3Cc4nnc(n4CC3)C(F)(F)F

Canonical_SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(cc1F)F)N1CCn2c(C1)nnc2C(F)(F)F

InChI 1/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2

InChI_3D 1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1

AuxInfo 1/0/N:11,10,14,13,12,1,2,9,16,15,3,5,4,6,17,7,8,18,25,24,26,27,28,29,23,19,20,22,21/E:(22,23,24)/rA:48cCCCCCCCCCCCCCCCCCCNNNNNFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s7;;s10;;;s13;s3s10;s11s12;s12s15;s8;d7;d8s19;s7s8s13;s9s14s16;s17;s4;s5;s6;s18;s18;s18;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s23;s23;/rC:-4.9938,-3.418,0;-6.7362,-2.4256,0;-5.001,-2.418,0;-5.8621,-3.9244,0;-5.8678,-1.9192,0;-6.7377,-3.4307,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;-3.1433,-2.4802,0;-2.1575,-2.6486,0;-1.8604,-.9392,0;.868,.5079,0;;-3.4893,-1.5364,0;-1.5143,-1.8829,0;-2.8496,-.7611,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-4.3689,.1073,0;-5.8549,-4.9243,0;-5.8707,-.9192,0;-7.6016,-3.9345,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-4.5594,-3.6655,0;-7.1695,-2.1762,0;1.1887,-1.8873,0;.5468,-1.8869,0;-3.1411,-2.9802,0;-3.6354,-2.5687,0;-1.7242,-2.898,0;-2.327,-3.1191,0;-1.8596,-.4392,0;-1.368,-.8521,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-3.8131,-1.1554,0;-1.1928,-2.2658,0;-2.6788,-.2912,0;-4.8009,-.1446,0;-4.3711,.6073,0;

Duplicates DB07072_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07072_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07072_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07072_p0.sdf

Formula	C₁₈H₁₉F₆N₅
MW	419.38
InChIKey	CNKRZILQBKJWDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.8316
PSA	59.97
MR	94.5524
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.38181
PM7_Total_Energy_ev	-6191.16867
PM7_Electronic_Energy_ev	-43268.01725
PM7_Dipole_Debye	4.88965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.875
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	383.44
PM7_COSMO_Volue_cubic_ang	446.08
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	9.875
PM7_Energy_Gap_ev	9.06
PM7_Global_Hardness_ev	4.53
PM7_Global_Softness_ev	0.22075055187637968
PM7_Chemical_Potential_ev	-5.345
PM7_Electronigativity_ev	5.345
PM7_Back_Donation_Energy_ev	-1.1325
PM7_Electrophilicity_ev	3.153314017660044
OPENEYE_Name	(1~{S},2~{R},5~{S})-5-[(7~{S})-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine
SMILES	c1c(c(cc(c1F)F)F)C2CCC(CC2N)N3Cc4nnc(n4CC3)C(F)(F)F
Canonical_SMILES	N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(cc1F)F)N1CCn2c(C1)nnc2C(F)(F)F
InChI	1/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2
InChI_3D	1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1
AuxInfo	1/0/N:11,10,14,13,12,1,2,9,16,15,3,5,4,6,17,7,8,18,25,24,26,27,28,29,23,19,20,22,21/E:(22,23,24)/rA:48cCCCCCCCCCCCCCCCCCCNNNNNFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s7;;s10;;;s13;s3s10;s11s12;s12s15;s8;d7;d8s19;s7s8s13;s9s14s16;s17;s4;s5;s6;s18;s18;s18;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s23;s23;/rC:-4.9938,-3.418,0;-6.7362,-2.4256,0;-5.001,-2.418,0;-5.8621,-3.9244,0;-5.8678,-1.9192,0;-6.7377,-3.4307,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;-3.1433,-2.4802,0;-2.1575,-2.6486,0;-1.8604,-.9392,0;.868,.5079,0;;-3.4893,-1.5364,0;-1.5143,-1.8829,0;-2.8496,-.7611,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-4.3689,.1073,0;-5.8549,-4.9243,0;-5.8707,-.9192,0;-7.6016,-3.9345,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-4.5594,-3.6655,0;-7.1695,-2.1762,0;1.1887,-1.8873,0;.5468,-1.8869,0;-3.1411,-2.9802,0;-3.6354,-2.5687,0;-1.7242,-2.898,0;-2.327,-3.1191,0;-1.8596,-.4392,0;-1.368,-.8521,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-3.8131,-1.1554,0;-1.1928,-2.2658,0;-2.6788,-.2912,0;-4.8009,-.1446,0;-4.3711,.6073,0;
Duplicates	DB07072_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07072_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07072_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07072_p0.sdf