CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192051_p7 (2534410)

Formula C₁₉H₂₃N₈O₂

MW 395.44

InChIKey WXLSJWZNEZHRGO-KMIDVEBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP 1.9407

PSA 103.68

MR 114.522

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.86591

PM7_Total_Energy_ev -4715.607

PM7_Electronic_Energy_ev -37423.39375

PM7_Dipole_Debye 12.79164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.065

PM7_LUMO_Energy_ev -4.916

PM7_COSMO_Area_square_ang 409.74

PM7_COSMO_Volue_cubic_ang 446.72

PM7_Electron_Affinity_ev 4.916

PM7_Ionization_Energy_ev 11.065

PM7_Energy_Gap_ev 6.149

PM7_Global_Hardness_ev 3.0745

PM7_Global_Softness_ev 0.3252561392096276

PM7_Chemical_Potential_ev -7.9905

PM7_Electronigativity_ev 7.9905

PM7_Back_Donation_Energy_ev -0.768625

PM7_Electrophilicity_ev 10.383491665311432

OPENEYE_Name ~{N}-[6-(6-morpholinoimidazo[1,2-a]pyrimidin-1-ium-2-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide

SMILES c1c(ncnc1NC(=O)N2CCCC2)c3cn4c([nH+]3)ncc(c4)N5CCOCC5

Canonical_SMILES O=C(N1CCCC1)Nc1ncnc(c1)c1cn2c([nH]1)ncc(c2)N1CCOCC1

InChI 1/C19H22N8O2/c28-19(26-3-1-2-4-26)24-17-9-15(21-13-22-17)16-12-27-11-14(10-20-18(27)23-16)25-5-7-29-8-6-25/h9-13H,1-8H2,(H,21,22,24,28)/p+1/fC19H23N8O2/h23-24H/q+1

InChI_3D 1S/C19H23N8O2/c28-19(26-3-1-2-4-26)24-17-9-15(21-13-22-17)16-12-27-11-14(10-20-18(27)23-16)25-5-7-29-8-6-25/h9-13,23H,1-8H2,(H,21,22,24,28)

AuxInfo 1/1/N:12,13,14,15,16,17,18,19,1,9,8,2,3,10,4,5,6,7,11,23,20,21,22,27,25,26,24,28,29/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNN+NNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;;;;d8s9;;;s12;s12;s13;;;s16;s17;d3s4;s3d6;s5d7;s7d9;s2s7s8;s10s16s17;s11s14s15;s6s11;d11;s18s19;s1;s2;s3;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s27;s22;/rC:4.7859,-.3696,0;2.6938,1.3168,0;5.7906,1.3654,0;4.2858,.5023,0;3.2858,.5022,0;5.7859,-.3697,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;7.2834,-1.2399,0;8.1116,-3.6952,0;8.9811,-3.1982,0;7.3732,-3.0209,0;8.7795,-2.2171,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;4.7857,1.3741,0;6.2907,.4935,0;2.6938,-.3126,0;.868,-.4979,0;1.736,1.0058,0;-.8675,1.5033,0;7.781,-2.1074,0;6.2834,-1.2371,0;7.7859,-.3753,0;-2.6115,2.5034,0;4.5353,-.8023,0;2.8483,1.7923,0;6.0431,1.797,0;.868,2.0137,0;-.4327,-.2506,0;8.4034,-4.1012,0;7.738,-4.0275,0;9.4576,-3.0465,0;9.1821,-3.656,0;7.0773,-3.4239,0;6.941,-2.7696,0;8.7823,-1.7171,0;9.2771,-2.1679,0;-1.4074,.6168,0;-2.0505,.614,0;-.6974,2.9735,0;-.375,2.417,0;-2.7713,1.0276,0;-3.0956,1.5818,0;-2.0605,3.3867,0;-1.4184,3.3867,0;6.0322,-1.6694,0;2.8483,-.7881,0;

Duplicates CHEMBL5192051_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192051_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192051_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192051_p7.sdf

Formula	C₁₉H₂₃N₈O₂
MW	395.44
InChIKey	WXLSJWZNEZHRGO-KMIDVEBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	1.9407
PSA	103.68
MR	114.522
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.86591
PM7_Total_Energy_ev	-4715.607
PM7_Electronic_Energy_ev	-37423.39375
PM7_Dipole_Debye	12.79164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.065
PM7_LUMO_Energy_ev	-4.916
PM7_COSMO_Area_square_ang	409.74
PM7_COSMO_Volue_cubic_ang	446.72
PM7_Electron_Affinity_ev	4.916
PM7_Ionization_Energy_ev	11.065
PM7_Energy_Gap_ev	6.149
PM7_Global_Hardness_ev	3.0745
PM7_Global_Softness_ev	0.3252561392096276
PM7_Chemical_Potential_ev	-7.9905
PM7_Electronigativity_ev	7.9905
PM7_Back_Donation_Energy_ev	-0.768625
PM7_Electrophilicity_ev	10.383491665311432
OPENEYE_Name	~{N}-[6-(6-morpholinoimidazo[1,2-a]pyrimidin-1-ium-2-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide
SMILES	c1c(ncnc1NC(=O)N2CCCC2)c3cn4c([nH+]3)ncc(c4)N5CCOCC5
Canonical_SMILES	O=C(N1CCCC1)Nc1ncnc(c1)c1cn2c([nH]1)ncc(c2)N1CCOCC1
InChI	1/C19H22N8O2/c28-19(26-3-1-2-4-26)24-17-9-15(21-13-22-17)16-12-27-11-14(10-20-18(27)23-16)25-5-7-29-8-6-25/h9-13H,1-8H2,(H,21,22,24,28)/p+1/fC19H23N8O2/h23-24H/q+1
InChI_3D	1S/C19H23N8O2/c28-19(26-3-1-2-4-26)24-17-9-15(21-13-22-17)16-12-27-11-14(10-20-18(27)23-16)25-5-7-29-8-6-25/h9-13,23H,1-8H2,(H,21,22,24,28)
AuxInfo	1/1/N:12,13,14,15,16,17,18,19,1,9,8,2,3,10,4,5,6,7,11,23,20,21,22,27,25,26,24,28,29/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNN+NNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;;;;d8s9;;;s12;s12;s13;;;s16;s17;d3s4;s3d6;s5d7;s7d9;s2s7s8;s10s16s17;s11s14s15;s6s11;d11;s18s19;s1;s2;s3;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s27;s22;/rC:4.7859,-.3696,0;2.6938,1.3168,0;5.7906,1.3654,0;4.2858,.5023,0;3.2858,.5022,0;5.7859,-.3697,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;7.2834,-1.2399,0;8.1116,-3.6952,0;8.9811,-3.1982,0;7.3732,-3.0209,0;8.7795,-2.2171,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;4.7857,1.3741,0;6.2907,.4935,0;2.6938,-.3126,0;.868,-.4979,0;1.736,1.0058,0;-.8675,1.5033,0;7.781,-2.1074,0;6.2834,-1.2371,0;7.7859,-.3753,0;-2.6115,2.5034,0;4.5353,-.8023,0;2.8483,1.7923,0;6.0431,1.797,0;.868,2.0137,0;-.4327,-.2506,0;8.4034,-4.1012,0;7.738,-4.0275,0;9.4576,-3.0465,0;9.1821,-3.656,0;7.0773,-3.4239,0;6.941,-2.7696,0;8.7823,-1.7171,0;9.2771,-2.1679,0;-1.4074,.6168,0;-2.0505,.614,0;-.6974,2.9735,0;-.375,2.417,0;-2.7713,1.0276,0;-3.0956,1.5818,0;-2.0605,3.3867,0;-1.4184,3.3867,0;6.0322,-1.6694,0;2.8483,-.7881,0;
Duplicates	CHEMBL5192051_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192051_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192051_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192051_p7.sdf