CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198922_p7 (2541877)

Formula C₂₁H₂₄N₅O₂

MW 378.45

InChIKey DBAYFMHXLSNPHX-MMMXKTGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 3.6616

PSA 93.61

MR 112.447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.60416

PM7_Total_Energy_ev -4417.45336

PM7_Electronic_Energy_ev -35888.63611

PM7_Dipole_Debye 27.7798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.151

PM7_LUMO_Energy_ev -3.751

PM7_COSMO_Area_square_ang 406.49

PM7_COSMO_Volue_cubic_ang 452.23

PM7_Electron_Affinity_ev 3.751

PM7_Ionization_Energy_ev 10.151

PM7_Energy_Gap_ev 6.4

PM7_Global_Hardness_ev 3.2

PM7_Global_Softness_ev 0.3125

PM7_Chemical_Potential_ev -6.951

PM7_Electronigativity_ev 6.951

PM7_Back_Donation_Energy_ev -0.8

PM7_Electrophilicity_ev 7.54943765625

OPENEYE_Name ~{N}-[6-(2-piperidin-1-ium-4-ylethoxy)-8-quinolyl]pyrimidine-2-carboxamide

SMILES c1cc2cc(cc(c2nc1)NC(=O)c3ncccn3)OCCC4CC[NH2+]CC4

Canonical_SMILES O=C(c1ncccn1)Nc1cc(OCCC2CC[NH2+]CC2)cc2c1nccc2

InChI 1/C21H23N5O2/c27-21(20-24-8-2-9-25-20)26-18-14-17(13-16-3-1-7-23-19(16)18)28-12-6-15-4-10-22-11-5-15/h1-3,7-9,13-15,22H,4-6,10-12H2,(H,26,27)/p+1/fC21H24N5O2/h22,26H/q+1

InChI_3D 1S/C21H23N5O2/c27-21(20-24-8-2-9-25-20)26-18-14-17(13-16-3-1-7-23-19(16)18)28-12-6-15-4-10-22-11-5-15/h1-3,7-9,13-15,22H,4-6,10-12H2,(H,26,27)/p+1

AuxInfo 1/1/N:1,3,2,15,16,20,6,7,8,17,18,21,4,5,19,9,12,11,10,13,14,25,22,23,24,26,27,28/E:(4,5)(8,9)(10,11)(24,25)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;s2d4;s9;s5d10;s4d5;;s13;;;s15;s16;s15s16;s19;s20;d6s10;s7d13;d8s13;s17s18;s11s14;d14;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s25;s26;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-.0042,6.0234,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;.8677,5.5234,0;-.8673,5.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0047,3.0185,0;-.5128,-5.1891,0;-1.8445,-4.0772,0;-1.157,-5.9607,0;-2.4888,-4.8487,0;-.8598,-4.2513,0;-.8624,-2.5013,0;-.8638,-1.5013,0;2.6125,1.5125,0;.8764,4.5185,0;-.8672,4.5185,0;-2.1483,-5.7945,0;.8707,2.5185,0;-.8614,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.0063,6.5234,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;1.2993,5.7759,0;-1.3011,5.7673,0;-.0808,-4.9373,0;-.1901,-5.5711,0;-2.2779,-3.8278,0;-1.6738,-3.6072,0;-.7229,-6.2088,0;-1.325,-6.4317,0;-2.9222,-5.0981,0;-2.8104,-4.4659,0;-.3677,-4.1628,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-2.1461,-6.2945,0;1.3037,2.7685,0;-2.6407,-5.8815,0;

Duplicates CHEMBL5198922_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198922_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198922_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198922_p7.sdf

Formula	C₂₁H₂₄N₅O₂
MW	378.45
InChIKey	DBAYFMHXLSNPHX-MMMXKTGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	3.6616
PSA	93.61
MR	112.447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.60416
PM7_Total_Energy_ev	-4417.45336
PM7_Electronic_Energy_ev	-35888.63611
PM7_Dipole_Debye	27.7798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.151
PM7_LUMO_Energy_ev	-3.751
PM7_COSMO_Area_square_ang	406.49
PM7_COSMO_Volue_cubic_ang	452.23
PM7_Electron_Affinity_ev	3.751
PM7_Ionization_Energy_ev	10.151
PM7_Energy_Gap_ev	6.4
PM7_Global_Hardness_ev	3.2
PM7_Global_Softness_ev	0.3125
PM7_Chemical_Potential_ev	-6.951
PM7_Electronigativity_ev	6.951
PM7_Back_Donation_Energy_ev	-0.8
PM7_Electrophilicity_ev	7.54943765625
OPENEYE_Name	~{N}-[6-(2-piperidin-1-ium-4-ylethoxy)-8-quinolyl]pyrimidine-2-carboxamide
SMILES	c1cc2cc(cc(c2nc1)NC(=O)c3ncccn3)OCCC4CC[NH2+]CC4
Canonical_SMILES	O=C(c1ncccn1)Nc1cc(OCCC2CC[NH2+]CC2)cc2c1nccc2
InChI	1/C21H23N5O2/c27-21(20-24-8-2-9-25-20)26-18-14-17(13-16-3-1-7-23-19(16)18)28-12-6-15-4-10-22-11-5-15/h1-3,7-9,13-15,22H,4-6,10-12H2,(H,26,27)/p+1/fC21H24N5O2/h22,26H/q+1
InChI_3D	1S/C21H23N5O2/c27-21(20-24-8-2-9-25-20)26-18-14-17(13-16-3-1-7-23-19(16)18)28-12-6-15-4-10-22-11-5-15/h1-3,7-9,13-15,22H,4-6,10-12H2,(H,26,27)/p+1
AuxInfo	1/1/N:1,3,2,15,16,20,6,7,8,17,18,21,4,5,19,9,12,11,10,13,14,25,22,23,24,26,27,28/E:(4,5)(8,9)(10,11)(24,25)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;s2d4;s9;s5d10;s4d5;;s13;;;s15;s16;s15s16;s19;s20;d6s10;s7d13;d8s13;s17s18;s11s14;d14;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s25;s26;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-.0042,6.0234,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;.8677,5.5234,0;-.8673,5.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0047,3.0185,0;-.5128,-5.1891,0;-1.8445,-4.0772,0;-1.157,-5.9607,0;-2.4888,-4.8487,0;-.8598,-4.2513,0;-.8624,-2.5013,0;-.8638,-1.5013,0;2.6125,1.5125,0;.8764,4.5185,0;-.8672,4.5185,0;-2.1483,-5.7945,0;.8707,2.5185,0;-.8614,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.0063,6.5234,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;1.2993,5.7759,0;-1.3011,5.7673,0;-.0808,-4.9373,0;-.1901,-5.5711,0;-2.2779,-3.8278,0;-1.6738,-3.6072,0;-.7229,-6.2088,0;-1.325,-6.4317,0;-2.9222,-5.0981,0;-2.8104,-4.4659,0;-.3677,-4.1628,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-2.1461,-6.2945,0;1.3037,2.7685,0;-2.6407,-5.8815,0;
Duplicates	CHEMBL5198922_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198922_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198922_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198922_p7.sdf