CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196167_p0 (2538921)

Formula C₁₉H₂₂N₈O₂

MW 394.44

InChIKey XPXXCIYHDJEPNU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 1.7265

PSA 100.78

MR 113.56

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.88188

PM7_Total_Energy_ev -4708.34407

PM7_Electronic_Energy_ev -37739.60923

PM7_Dipole_Debye 5.13639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 403.42

PM7_COSMO_Volue_cubic_ang 445.82

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 2.8793940833442537

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

SMILES c1cnc(nc1c2cn3c(n2)ncc(c3)N4CCOCC4)NC(=O)N5CCCC5

Canonical_SMILES O=C(N1CCCC1)Nc1nccc(n1)c1cn2c(n1)ncc(c2)N1CCOCC1

InChI 1/C19H22N8O2/c28-19(26-5-1-2-6-26)24-17-20-4-3-15(22-17)16-13-27-12-14(11-21-18(27)23-16)25-7-9-29-10-8-25/h3-4,11-13H,1-2,5-10H2,(H,20,22,24,28)/f/h24H

InChI_3D 1S/C19H22N8O2/c28-19(26-5-1-2-6-26)24-17-20-4-3-15(22-17)16-13-27-12-14(11-21-18(27)23-16)25-7-9-29-10-8-25/h3-4,11-13H,1-2,5-10H2,(H,20,22,24,28)

AuxInfo 1/1/N:12,13,1,2,14,15,16,17,18,19,9,8,3,10,4,5,6,7,11,20,23,21,22,27,25,26,24,28,29/E:(1,2)(5,6)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3s4;;;;;d8s9;;;s12;s12;s13;;;s16;s17;s2d6;d4s6;s5d7;s7d9;s3s7s8;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;/rC:4.7833,1.3697,0;5.7884,1.3697,0;2.6938,1.3168,0;4.2858,.5023,0;3.2858,.5022,0;5.7886,-.3651,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;7.2861,-1.2353,0;8.1143,-3.6905,0;8.9838,-3.1936,0;7.3759,-3.0163,0;8.7822,-2.2125,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;6.296,.5024,0;4.7835,-.3651,0;2.6938,-.3126,0;.868,-.4979,0;1.736,1.0058,0;-.8675,1.5033,0;7.7836,-2.1028,0;6.2861,-1.2325,0;7.7885,-.3707,0;-2.6115,2.5034,0;4.5327,1.8023,0;6.0372,1.8035,0;2.8483,1.7923,0;.868,2.0137,0;-.4327,-.2506,0;8.4061,-4.0966,0;7.7407,-4.0228,0;9.4603,-3.0419,0;9.1848,-3.6514,0;7.08,-3.4193,0;6.9436,-2.765,0;8.7849,-1.7125,0;9.2798,-2.1633,0;-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;6.0349,-1.6648,0;

Duplicates CHEMBL5196167_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196167_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196167_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196167_p0.sdf

Formula	C₁₉H₂₂N₈O₂
MW	394.44
InChIKey	XPXXCIYHDJEPNU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	1.7265
PSA	100.78
MR	113.56
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.88188
PM7_Total_Energy_ev	-4708.34407
PM7_Electronic_Energy_ev	-37739.60923
PM7_Dipole_Debye	5.13639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	403.42
PM7_COSMO_Volue_cubic_ang	445.82
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	2.8793940833442537
OPENEYE_Name	~{N}-[4-(6-morpholinoimidazo[1,2-a]pyrimidin-2-yl)pyrimidin-2-yl]pyrrolidine-1-carboxamide
SMILES	c1cnc(nc1c2cn3c(n2)ncc(c3)N4CCOCC4)NC(=O)N5CCCC5
Canonical_SMILES	O=C(N1CCCC1)Nc1nccc(n1)c1cn2c(n1)ncc(c2)N1CCOCC1
InChI	1/C19H22N8O2/c28-19(26-5-1-2-6-26)24-17-20-4-3-15(22-17)16-13-27-12-14(11-21-18(27)23-16)25-7-9-29-10-8-25/h3-4,11-13H,1-2,5-10H2,(H,20,22,24,28)/f/h24H
InChI_3D	1S/C19H22N8O2/c28-19(26-5-1-2-6-26)24-17-20-4-3-15(22-17)16-13-27-12-14(11-21-18(27)23-16)25-7-9-29-10-8-25/h3-4,11-13H,1-2,5-10H2,(H,20,22,24,28)
AuxInfo	1/1/N:12,13,1,2,14,15,16,17,18,19,9,8,3,10,4,5,6,7,11,20,23,21,22,27,25,26,24,28,29/E:(1,2)(5,6)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3s4;;;;;d8s9;;;s12;s12;s13;;;s16;s17;s2d6;d4s6;s5d7;s7d9;s3s7s8;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;/rC:4.7833,1.3697,0;5.7884,1.3697,0;2.6938,1.3168,0;4.2858,.5023,0;3.2858,.5022,0;5.7886,-.3651,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;7.2861,-1.2353,0;8.1143,-3.6905,0;8.9838,-3.1936,0;7.3759,-3.0163,0;8.7822,-2.2125,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;6.296,.5024,0;4.7835,-.3651,0;2.6938,-.3126,0;.868,-.4979,0;1.736,1.0058,0;-.8675,1.5033,0;7.7836,-2.1028,0;6.2861,-1.2325,0;7.7885,-.3707,0;-2.6115,2.5034,0;4.5327,1.8023,0;6.0372,1.8035,0;2.8483,1.7923,0;.868,2.0137,0;-.4327,-.2506,0;8.4061,-4.0966,0;7.7407,-4.0228,0;9.4603,-3.0419,0;9.1848,-3.6514,0;7.08,-3.4193,0;6.9436,-2.765,0;8.7849,-1.7125,0;9.2798,-2.1633,0;-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;6.0349,-1.6648,0;
Duplicates	CHEMBL5196167_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196167_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196167_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196167_p0.sdf