CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189729_p7 (2531843)

Formula C₂₂H₂₆FN₆O₂

MW 425.49

InChIKey VHYGIMAOQCVLPU-ILBUAUALNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.6783

PSA 77.9

MR 123.697

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.03994

PM7_Total_Energy_ev -5218.78606

PM7_Electronic_Energy_ev -43328.33053

PM7_Dipole_Debye 12.21299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.007

PM7_LUMO_Energy_ev -4.66

PM7_COSMO_Area_square_ang 436

PM7_COSMO_Volue_cubic_ang 487.8

PM7_Electron_Affinity_ev 4.66

PM7_Ionization_Energy_ev 11.007

PM7_Energy_Gap_ev 6.347

PM7_Global_Hardness_ev 3.1735

PM7_Global_Softness_ev 0.3151095005514416

PM7_Chemical_Potential_ev -7.8335

PM7_Electronigativity_ev 7.8335

PM7_Back_Donation_Energy_ev -0.793375

PM7_Electrophilicity_ev 9.668145935087443

OPENEYE_Name ~{N}-[4-fluoro-3-[3-[(2~{R},4~{R})-2-methylmorpholin-4-yl]imidazo[1,2-a]pyrimidin-1-ium-7-yl]phenyl]pyrrolidine-1-carboxamide

SMILES c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(c[nH+]c4n3)N5CCOC(C5)C)F

Canonical_SMILES C[C@H]1OCCN(C1)c1c[nH]c2n1ccc(n2)c1cc(ccc1F)NC(=O)N1CCCC1

InChI 1/C22H25FN6O2/c1-15-14-28(10-11-31-15)20-13-24-21-26-19(6-9-29(20)21)17-12-16(4-5-18(17)23)25-22(30)27-7-2-3-8-27/h4-6,9,12-13,15H,2-3,7-8,10-11,14H2,1H3,(H,25,30)/p+1/fC22H26FN6O2/h24-25H/q+1

InChI_3D 1S/C22H26FN6O2/c1-15-14-28(10-11-31-15)20-13-24-21-26-19(6-9-29(20)21)17-12-16(4-5-18(17)23)25-22(30)27-7-2-3-8-27/h4-6,9,12-13,15,24H,2-3,7-8,10-11,14H2,1H3,(H,25,30)/t15-/m1/s1

AuxInfo 1/1/N:22,14,15,1,2,10,16,17,11,18,20,3,4,19,21,6,5,7,12,8,9,13,31,23,28,24,27,26,25,29,30/E:(2,3)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s18;s19;s21;s4d9;s9d12;s8s9s11;s8s18s19;s13s16s17;s6s13;d13;s20s21;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s28;s23;/rC:-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8537,-4.5097,0;-1.3458,-7.0537,0;-.3443,-7.0509,0;-1.655,-6.1028,0;-.0352,-6.0982,0;2.3316,2.0033,0;3.9816,1.4671,0;2.6422,2.9593,0;4.2923,2.4231,0;4.9111,3.2086,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;3.6242,3.174,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-1.2926,-7.5508,0;-1.8348,-7.1582,0;.1449,-7.1542,0;-.3956,-7.5482,0;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;2.0245,1.6087,0;1.8899,2.2376,0;4.4767,1.397,0;3.9981,.9674,0;2.147,3.0279,0;2.6228,3.4589,0;4.7333,2.1875,0;4.5183,3.518,0;5.3039,2.8993,0;5.2205,3.6014,0;-2.1538,-4.2654,0;2.8483,-1.7939,0;

Duplicates CHEMBL5189729_p7;CHEMBL5209388_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189729_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189729_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189729_p7.sdf

Formula	C₂₂H₂₆FN₆O₂
MW	425.49
InChIKey	VHYGIMAOQCVLPU-ILBUAUALNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.6783
PSA	77.9
MR	123.697
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.03994
PM7_Total_Energy_ev	-5218.78606
PM7_Electronic_Energy_ev	-43328.33053
PM7_Dipole_Debye	12.21299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.007
PM7_LUMO_Energy_ev	-4.66
PM7_COSMO_Area_square_ang	436
PM7_COSMO_Volue_cubic_ang	487.8
PM7_Electron_Affinity_ev	4.66
PM7_Ionization_Energy_ev	11.007
PM7_Energy_Gap_ev	6.347
PM7_Global_Hardness_ev	3.1735
PM7_Global_Softness_ev	0.3151095005514416
PM7_Chemical_Potential_ev	-7.8335
PM7_Electronigativity_ev	7.8335
PM7_Back_Donation_Energy_ev	-0.793375
PM7_Electrophilicity_ev	9.668145935087443
OPENEYE_Name	~{N}-[4-fluoro-3-[3-[(2~{R},4~{R})-2-methylmorpholin-4-yl]imidazo[1,2-a]pyrimidin-1-ium-7-yl]phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(c[nH+]c4n3)N5CCOC(C5)C)F
Canonical_SMILES	C[C@H]1OCCN(C1)c1c[nH]c2n1ccc(n2)c1cc(ccc1F)NC(=O)N1CCCC1
InChI	1/C22H25FN6O2/c1-15-14-28(10-11-31-15)20-13-24-21-26-19(6-9-29(20)21)17-12-16(4-5-18(17)23)25-22(30)27-7-2-3-8-27/h4-6,9,12-13,15H,2-3,7-8,10-11,14H2,1H3,(H,25,30)/p+1/fC22H26FN6O2/h24-25H/q+1
InChI_3D	1S/C22H26FN6O2/c1-15-14-28(10-11-31-15)20-13-24-21-26-19(6-9-29(20)21)17-12-16(4-5-18(17)23)25-22(30)27-7-2-3-8-27/h4-6,9,12-13,15,24H,2-3,7-8,10-11,14H2,1H3,(H,25,30)/t15-/m1/s1
AuxInfo	1/1/N:22,14,15,1,2,10,16,17,11,18,20,3,4,19,21,6,5,7,12,8,9,13,31,23,28,24,27,26,25,29,30/E:(2,3)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s18;s19;s21;s4d9;s9d12;s8s9s11;s8s18s19;s13s16s17;s6s13;d13;s20s21;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s28;s23;/rC:-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8537,-4.5097,0;-1.3458,-7.0537,0;-.3443,-7.0509,0;-1.655,-6.1028,0;-.0352,-6.0982,0;2.3316,2.0033,0;3.9816,1.4671,0;2.6422,2.9593,0;4.2923,2.4231,0;4.9111,3.2086,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;3.6242,3.174,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-1.2926,-7.5508,0;-1.8348,-7.1582,0;.1449,-7.1542,0;-.3956,-7.5482,0;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;2.0245,1.6087,0;1.8899,2.2376,0;4.4767,1.397,0;3.9981,.9674,0;2.147,3.0279,0;2.6228,3.4589,0;4.7333,2.1875,0;4.5183,3.518,0;5.3039,2.8993,0;5.2205,3.6014,0;-2.1538,-4.2654,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5189729_p7;CHEMBL5209388_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189729_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189729_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189729_p7.sdf