CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189503_p7 (2531587)

Formula C₂₂H₂₁FN₆O₃

MW 436.45

InChIKey SOIFPQVYIKJCFI-FMHWNPGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.9515

PSA 135.58

MR 120.762

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.21146

PM7_Total_Energy_ev -5451.50618

PM7_Electronic_Energy_ev -47941.71264

PM7_Dipole_Debye 22.18314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.957

PM7_LUMO_Energy_ev -2.706

PM7_COSMO_Area_square_ang 389.71

PM7_COSMO_Volue_cubic_ang 498.44

PM7_Electron_Affinity_ev 2.706

PM7_Ionization_Energy_ev 6.957

PM7_Energy_Gap_ev 4.251

PM7_Global_Hardness_ev 2.1255

PM7_Global_Softness_ev 0.4704775346977182

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -0.531375

PM7_Electrophilicity_ev 5.491270818630911

OPENEYE_Name 1-[3-[[3-amino-6-(2-fluorophenyl)pyrazine-2-carbonyl]amino]pyridin-1-ium-4-yl]piperidine-4-carboxylate

SMILES c1ccc(c(c1)c2cnc(c(n2)C(=O)Nc3c[nH+]ccc3N4CCC(CC4)C(=O)[O-])N)F

Canonical_SMILES OC(=O)C1CCN(CC1)c1cc[nH+]cc1NC(=O)c1nc(cnc1N)c1ccccc1F

InChI 1/C22H21FN6O3/c23-15-4-2-1-3-14(15)16-12-26-20(24)19(27-16)21(30)28-17-11-25-8-5-18(17)29-9-6-13(7-10-29)22(31)32/h1-5,8,11-13H,6-7,9-10H2,(H2,24,26)(H,28,30)(H,31,32)/f/h25,28H,24H2

InChI_3D 1S/C22H21FN6O3/c23-15-4-2-1-3-14(15)16-12-26-20(24)19(27-16)21(30)28-17-11-25-8-5-18(17)29-9-6-13(7-10-29)22(31)32/h1-5,8,11-13H,6-7,9-10H2,(H2,24,26)(H,28,30)(H,31,32)/p+1

AuxInfo 1/1/N:1,2,3,4,5,18,19,6,20,21,7,8,22,9,12,13,11,10,14,15,16,17,32,27,23,24,25,28,26,29,30,31/E:(6,7)(9,10)(31,32)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOO-FHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s5;s7d10;d4s9;d8s9;;s14;s14;;;;s18;s19;s17s18s19;s6d7;s8d15;s13d14;s10s20s21;s15;s11s16;d16;d17;s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;s27;s28;s23;/rC:3.4454,-4.0075,0;4.3064,-4.5162,0;3.4497,-3.0074,0;5.1805,-4.0198,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1999,-1.011,0;4.3238,-2.5111,0;;.8675,.4975,0;5.1936,-3.0148,0;4.328,-1.5111,0;3.4648,-.0063,0;4.3367,.4938,0;2.5995,.495,0;1.1236,-5.1021,0;-.8675,-3.2629,0;.8675,-3.2629,0;-.8675,-2.2577,0;.8675,-2.2577,0;0,-3.7604,0;0,2.0104,0;5.2085,-.0061,0;3.4648,-1.0063,0;0,-1.75,0;4.3367,1.4938,0;1.7328,-.0038,0;2.601,1.495,0;.7807,-6.0414,0;2.1086,-4.9294,0;6.0632,-2.521,0;3.0106,-4.2544,0;4.3021,-5.0162,0;3.0181,-2.755,0;5.6109,-4.2742,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6314,-1.2635,0;-1.0376,-3.7331,0;-1.36,-3.1766,0;1.36,-3.1766,0;1.0376,-3.7331,0;-1.3597,-2.3455,0;-1.0404,-1.7885,0;1.0404,-1.7885,0;1.3597,-2.3455,0;-.321,-4.1437,0;4.7697,1.7438,0;3.9036,1.7438,0;1.7321,-.5038,0;0,2.5104,0;

Duplicates CHEMBL5189503_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189503_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189503_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189503_p7.sdf

Formula	C₂₂H₂₁FN₆O₃
MW	436.45
InChIKey	SOIFPQVYIKJCFI-FMHWNPGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.9515
PSA	135.58
MR	120.762
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.21146
PM7_Total_Energy_ev	-5451.50618
PM7_Electronic_Energy_ev	-47941.71264
PM7_Dipole_Debye	22.18314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.957
PM7_LUMO_Energy_ev	-2.706
PM7_COSMO_Area_square_ang	389.71
PM7_COSMO_Volue_cubic_ang	498.44
PM7_Electron_Affinity_ev	2.706
PM7_Ionization_Energy_ev	6.957
PM7_Energy_Gap_ev	4.251
PM7_Global_Hardness_ev	2.1255
PM7_Global_Softness_ev	0.4704775346977182
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-0.531375
PM7_Electrophilicity_ev	5.491270818630911
OPENEYE_Name	1-[3-[[3-amino-6-(2-fluorophenyl)pyrazine-2-carbonyl]amino]pyridin-1-ium-4-yl]piperidine-4-carboxylate
SMILES	c1ccc(c(c1)c2cnc(c(n2)C(=O)Nc3c[nH+]ccc3N4CCC(CC4)C(=O)[O-])N)F
Canonical_SMILES	OC(=O)C1CCN(CC1)c1cc[nH+]cc1NC(=O)c1nc(cnc1N)c1ccccc1F
InChI	1/C22H21FN6O3/c23-15-4-2-1-3-14(15)16-12-26-20(24)19(27-16)21(30)28-17-11-25-8-5-18(17)29-9-6-13(7-10-29)22(31)32/h1-5,8,11-13H,6-7,9-10H2,(H2,24,26)(H,28,30)(H,31,32)/f/h25,28H,24H2
InChI_3D	1S/C22H21FN6O3/c23-15-4-2-1-3-14(15)16-12-26-20(24)19(27-16)21(30)28-17-11-25-8-5-18(17)29-9-6-13(7-10-29)22(31)32/h1-5,8,11-13H,6-7,9-10H2,(H2,24,26)(H,28,30)(H,31,32)/p+1
AuxInfo	1/1/N:1,2,3,4,5,18,19,6,20,21,7,8,22,9,12,13,11,10,14,15,16,17,32,27,23,24,25,28,26,29,30,31/E:(6,7)(9,10)(31,32)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOO-FHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s5;s7d10;d4s9;d8s9;;s14;s14;;;;s18;s19;s17s18s19;s6d7;s8d15;s13d14;s10s20s21;s15;s11s16;d16;d17;s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;s27;s28;s23;/rC:3.4454,-4.0075,0;4.3064,-4.5162,0;3.4497,-3.0074,0;5.1805,-4.0198,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1999,-1.011,0;4.3238,-2.5111,0;;.8675,.4975,0;5.1936,-3.0148,0;4.328,-1.5111,0;3.4648,-.0063,0;4.3367,.4938,0;2.5995,.495,0;1.1236,-5.1021,0;-.8675,-3.2629,0;.8675,-3.2629,0;-.8675,-2.2577,0;.8675,-2.2577,0;0,-3.7604,0;0,2.0104,0;5.2085,-.0061,0;3.4648,-1.0063,0;0,-1.75,0;4.3367,1.4938,0;1.7328,-.0038,0;2.601,1.495,0;.7807,-6.0414,0;2.1086,-4.9294,0;6.0632,-2.521,0;3.0106,-4.2544,0;4.3021,-5.0162,0;3.0181,-2.755,0;5.6109,-4.2742,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6314,-1.2635,0;-1.0376,-3.7331,0;-1.36,-3.1766,0;1.36,-3.1766,0;1.0376,-3.7331,0;-1.3597,-2.3455,0;-1.0404,-1.7885,0;1.0404,-1.7885,0;1.3597,-2.3455,0;-.321,-4.1437,0;4.7697,1.7438,0;3.9036,1.7438,0;1.7321,-.5038,0;0,2.5104,0;
Duplicates	CHEMBL5189503_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189503_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189503_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189503_p7.sdf