CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08504_p7 (8111)

Formula C₂₂H₂₆FN₆O₂

MW 425.49

InChIKey ZNHVIJAGMFQGMS-PEAVEXSPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 0.6869

PSA 98.45

MR 118.661

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.56661

PM7_Total_Energy_ev -5219.12291

PM7_Electronic_Energy_ev -45344.0751

PM7_Dipole_Debye 15.84067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.659

PM7_LUMO_Energy_ev -3.446

PM7_COSMO_Area_square_ang 418.34

PM7_COSMO_Volue_cubic_ang 502.56

PM7_Electron_Affinity_ev 3.446

PM7_Ionization_Energy_ev 11.659

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -7.5525

PM7_Electronigativity_ev 7.5525

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 6.945118257640327

OPENEYE_Name [(1~{S},2~{S})-3-(dimethylamino)-1-[(3~{S})-3-fluoropyrrolidine-1-carbonyl]-3-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propyl]ammonium

SMILES c1cc(ccc1c2ccc3ncnn3c2)C(C(=O)N(C)C)C(C(=O)N4CCC(C4)F)[NH3+]

Canonical_SMILES F[C@H]1CCN(C1)C(=O)[C@H]([C@@H](C(=O)N(C)C)c1ccc(cc1)c1ccc2n(c1)ncn2)[NH3+]

InChI 1/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/p+1/fC22H26FN6O2/h24H/q+1

InChI_3D 1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/p+1/t17-,19-,20-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,10,9,15,16,11,17,5,6,7,12,18,8,21,22,14,13,31,27,23,24,28,26,25,30,29/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;s8;d9;;s6s10d11;;;;s15;;s15s17;;;s7s14;s13s21;s5d8;d5;s8s11s24;s13s16s17;s22;s14s19s20;d13;d14;s18;s1;s2;s3;s4;s5;s9;s10;s11;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s27;s27;s27;/rC:-1.7306,-1.0057,0;-.861,-2.507,0;-2.6004,-1.5095,0;-1.7308,-3.0109,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.605,-2.5147,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;-3.1169,-5.1224,0;-4.6205,-2.5265,0;.1743,-4.6147,0;-.7784,-4.3109,0;-.7737,-5.9307,0;.1772,-5.6161,0;-6.1193,-3.3946,0;-6.1217,-1.6625,0;-4.1193,-3.3918,0;-3.6181,-4.2571,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-1.3669,-5.12,0;-4.4834,-4.7583,0;-5.6205,-2.5279,0;-3.6156,-5.9892,0;-4.1217,-1.6597,0;.3896,-6.5933,0;-1.7306,-.5057,0;-.4273,-2.7558,0;-3.0331,-1.2589,0;-1.7287,-3.5109,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;.6717,-4.665,0;.2759,-4.1251,0;-.5767,-3.8535,0;-1.2118,-4.0616,0;-1.2057,-6.1825,0;-.5682,-6.3866,0;.6743,-5.562,0;-6.5526,-3.1452,0;-5.6859,-3.644,0;-6.3687,-3.8279,0;-6.5544,-1.9131,0;-5.6891,-1.4119,0;-6.3723,-1.2299,0;-4.5519,-3.6424,0;-3.1854,-4.0065,0;-4.2328,-5.191,0;-4.734,-4.3257,0;-4.9161,-5.0089,0;

Duplicates DB08504_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08504_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08504_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08504_p7.sdf

Formula	C₂₂H₂₆FN₆O₂
MW	425.49
InChIKey	ZNHVIJAGMFQGMS-PEAVEXSPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	0.6869
PSA	98.45
MR	118.661
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.56661
PM7_Total_Energy_ev	-5219.12291
PM7_Electronic_Energy_ev	-45344.0751
PM7_Dipole_Debye	15.84067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.659
PM7_LUMO_Energy_ev	-3.446
PM7_COSMO_Area_square_ang	418.34
PM7_COSMO_Volue_cubic_ang	502.56
PM7_Electron_Affinity_ev	3.446
PM7_Ionization_Energy_ev	11.659
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-7.5525
PM7_Electronigativity_ev	7.5525
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	6.945118257640327
OPENEYE_Name	[(1~{S},2~{S})-3-(dimethylamino)-1-[(3~{S})-3-fluoropyrrolidine-1-carbonyl]-3-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propyl]ammonium
SMILES	c1cc(ccc1c2ccc3ncnn3c2)C(C(=O)N(C)C)C(C(=O)N4CCC(C4)F)[NH3+]
Canonical_SMILES	F[C@H]1CCN(C1)C(=O)[C@H]([C@@H](C(=O)N(C)C)c1ccc(cc1)c1ccc2n(c1)ncn2)[NH3+]
InChI	1/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/p+1/fC22H26FN6O2/h24H/q+1
InChI_3D	1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/p+1/t17-,19-,20-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,10,9,15,16,11,17,5,6,7,12,18,8,21,22,14,13,31,27,23,24,28,26,25,30,29/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;s8;d9;;s6s10d11;;;;s15;;s15s17;;;s7s14;s13s21;s5d8;d5;s8s11s24;s13s16s17;s22;s14s19s20;d13;d14;s18;s1;s2;s3;s4;s5;s9;s10;s11;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s27;s27;s27;/rC:-1.7306,-1.0057,0;-.861,-2.507,0;-2.6004,-1.5095,0;-1.7308,-3.0109,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.605,-2.5147,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;-3.1169,-5.1224,0;-4.6205,-2.5265,0;.1743,-4.6147,0;-.7784,-4.3109,0;-.7737,-5.9307,0;.1772,-5.6161,0;-6.1193,-3.3946,0;-6.1217,-1.6625,0;-4.1193,-3.3918,0;-3.6181,-4.2571,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-1.3669,-5.12,0;-4.4834,-4.7583,0;-5.6205,-2.5279,0;-3.6156,-5.9892,0;-4.1217,-1.6597,0;.3896,-6.5933,0;-1.7306,-.5057,0;-.4273,-2.7558,0;-3.0331,-1.2589,0;-1.7287,-3.5109,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;.6717,-4.665,0;.2759,-4.1251,0;-.5767,-3.8535,0;-1.2118,-4.0616,0;-1.2057,-6.1825,0;-.5682,-6.3866,0;.6743,-5.562,0;-6.5526,-3.1452,0;-5.6859,-3.644,0;-6.3687,-3.8279,0;-6.5544,-1.9131,0;-5.6891,-1.4119,0;-6.3723,-1.2299,0;-4.5519,-3.6424,0;-3.1854,-4.0065,0;-4.2328,-5.191,0;-4.734,-4.3257,0;-4.9161,-5.0089,0;
Duplicates	DB08504_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08504_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08504_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08504_p7.sdf