CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07072_p7 (6426)

Formula C₁₈H₂₁F₆N₅

MW 421.4

InChIKey CNKRZILQBKJWDS-XUJNRZRWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 2.6287

PSA 62.79

MR 96.7728

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.64488

PM7_Total_Energy_ev -6201.5033

PM7_Electronic_Energy_ev -44226.63925

PM7_Dipole_Debye 10.02116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.724

PM7_LUMO_Energy_ev -7.607

PM7_COSMO_Area_square_ang 383.12

PM7_COSMO_Volue_cubic_ang 448.53

PM7_Electron_Affinity_ev 7.607

PM7_Ionization_Energy_ev 15.724

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -11.6655

PM7_Electronigativity_ev 11.6655

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 16.765293858568437

OPENEYE_Name [(1~{S},2~{R},5~{S})-5-[(7~{S})-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]ammonium

SMILES c1c(c(cc(c1F)F)F)C2CCC(CC2[NH3+])[NH+]3Cc4nnc(n4CC3)C(F)(F)F

Canonical_SMILES Fc1cc(F)c(cc1[C@H]1CC[C@@H](C[C@@H]1[NH3+])[N@H+]1CCn2c(C1)nnc2C(F)(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/p+2/fC18H21F6N5/h25,28H/q+2

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/p+2/t9-,10+,15-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNN+N+FFFFFFHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;/rC:-2.2726,-6.0647,0;-4.245,-6.4253,0;-2.9213,-5.3036,0;-2.6118,-7.0109,0;-3.9058,-5.4791,0;-3.5998,-7.196,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;-1.4587,-4.1564,0;-.5955,-3.6514,0;-1.4674,-2.1512,0;.868,.5079,0;;-2.3306,-3.6563,0;-.5955,-2.6514,0;-2.3394,-2.6512,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-4.0614,-2.9633,0;-1.9631,-7.7719,0;-4.5511,-4.7152,0;-3.9373,-8.1373,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-1.7807,-5.9748,0;-4.7373,-6.5131,0;1.1887,-1.8873,0;.5468,-1.8869,0;-1.1355,-4.5379,0;-1.7786,-4.5406,0;-.1033,-3.5637,0;-.4227,-4.1206,0;-1.7884,-1.7679,0;-1.1464,-1.7679,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-2.8236,-3.5728,0;-.103,-2.7378,0;-2.5108,-2.1815,0;-3.9722,-3.4553,0;-4.1506,-2.4713,0;-.4925,-.9194,0;-4.5533,-3.0525,0;

Duplicates DB07072_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07072_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07072_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07072_p7.sdf

Formula	C₁₈H₂₁F₆N₅
MW	421.4
InChIKey	CNKRZILQBKJWDS-XUJNRZRWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	2.6287
PSA	62.79
MR	96.7728
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.64488
PM7_Total_Energy_ev	-6201.5033
PM7_Electronic_Energy_ev	-44226.63925
PM7_Dipole_Debye	10.02116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.724
PM7_LUMO_Energy_ev	-7.607
PM7_COSMO_Area_square_ang	383.12
PM7_COSMO_Volue_cubic_ang	448.53
PM7_Electron_Affinity_ev	7.607
PM7_Ionization_Energy_ev	15.724
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-11.6655
PM7_Electronigativity_ev	11.6655
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	16.765293858568437
OPENEYE_Name	[(1~{S},2~{R},5~{S})-5-[(7~{S})-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]ammonium
SMILES	c1c(c(cc(c1F)F)F)C2CCC(CC2[NH3+])[NH+]3Cc4nnc(n4CC3)C(F)(F)F
Canonical_SMILES	Fc1cc(F)c(cc1[C@H]1CC[C@@H](C[C@@H]1[NH3+])[N@H+]1CCn2c(C1)nnc2C(F)(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/p+2/fC18H21F6N5/h25,28H/q+2
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/p+2/t9-,10+,15-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNN+N+FFFFFFHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;/rC:-2.2726,-6.0647,0;-4.245,-6.4253,0;-2.9213,-5.3036,0;-2.6118,-7.0109,0;-3.9058,-5.4791,0;-3.5998,-7.196,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;-1.4587,-4.1564,0;-.5955,-3.6514,0;-1.4674,-2.1512,0;.868,.5079,0;;-2.3306,-3.6563,0;-.5955,-2.6514,0;-2.3394,-2.6512,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-4.0614,-2.9633,0;-1.9631,-7.7719,0;-4.5511,-4.7152,0;-3.9373,-8.1373,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-1.7807,-5.9748,0;-4.7373,-6.5131,0;1.1887,-1.8873,0;.5468,-1.8869,0;-1.1355,-4.5379,0;-1.7786,-4.5406,0;-.1033,-3.5637,0;-.4227,-4.1206,0;-1.7884,-1.7679,0;-1.1464,-1.7679,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-2.8236,-3.5728,0;-.103,-2.7378,0;-2.5108,-2.1815,0;-3.9722,-3.4553,0;-4.1506,-2.4713,0;-.4925,-.9194,0;-4.5533,-3.0525,0;
Duplicates	DB07072_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07072_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07072_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07072_p7.sdf