CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190755_p7 (2533013)

Formula C₂₁H₂₄N₅O₃

MW 394.45

InChIKey VPEJPTMHZQMFGS-AOHLGUQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 2.5216

PSA 90.67

MR 113.785

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.26684

PM7_Total_Energy_ev -4712.31039

PM7_Electronic_Energy_ev -38175.53364

PM7_Dipole_Debye 17.58483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.677

PM7_LUMO_Energy_ev -4.189

PM7_COSMO_Area_square_ang 418.92

PM7_COSMO_Volue_cubic_ang 460.94

PM7_Electron_Affinity_ev 4.189

PM7_Ionization_Energy_ev 10.677

PM7_Energy_Gap_ev 6.488

PM7_Global_Hardness_ev 3.244

PM7_Global_Softness_ev 0.3082614056720099

PM7_Chemical_Potential_ev -7.433

PM7_Electronigativity_ev 7.433

PM7_Back_Donation_Energy_ev -0.811

PM7_Electrophilicity_ev 8.515642570900123

OPENEYE_Name 5-methyl-~{N}-[6-(2-morpholin-4-ium-4-ylethoxy)-8-quinolyl]pyrazine-2-carboxamide

SMILES c1cc2cc(cc(c2nc1)NC(=O)c3cnc(cn3)C)OCC[NH+]4CCOCC4

Canonical_SMILES Cc1cnc(cn1)C(=O)Nc1cc(OCC[NH+]2CCOCC2)cc2c1nccc2

InChI 1/C21H23N5O3/c1-15-13-24-19(14-23-15)21(27)25-18-12-17(11-16-3-2-4-22-20(16)18)29-10-7-26-5-8-28-9-6-26/h2-4,11-14H,5-10H2,1H3,(H,25,27)/p+1/fC21H24N5O3/h25-26H/q+1

InChI_3D 1S/C21H23N5O3/c1-15-13-24-19(14-23-15)21(27)25-18-12-17(11-16-3-2-4-22-20(16)18)29-10-7-26-5-8-28-9-6-26/h2-4,11-14H,5-10H2,1H3,(H,25,27)/p+1

AuxInfo 1/1/N:19,1,2,5,15,16,20,17,18,21,3,4,7,6,13,8,11,10,12,9,14,22,24,23,26,25,27,28,29/E:(5,6)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s8;s4d9;s3d4;d6;s7;s12;;;s15;s16;s13;;s20;d5s9;d7s12;s6d13;s15s16s20;s10s14;d14;s17s18;s11s21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.8651,4.5223,0;.8742,5.5197,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0044,6.0234,0;.0047,3.0185,0;-.5128,-5.1891,0;-1.8446,-4.0772,0;-1.157,-5.9607,0;-2.4888,-4.8487,0;.0087,7.0234,0;-.8624,-2.5013,0;-.8638,-1.5013,0;2.6125,1.5125,0;.87,4.5197,0;-.8695,5.5272,0;-.8598,-4.2513,0;.8707,2.5185,0;-.8614,2.5185,0;-2.1483,-5.7945,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-1.2977,4.2716,0;1.3079,5.7685,0;-.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;-.4913,7.0256,0;.5087,7.0213,0;.0108,7.5234,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;1.3037,2.7685,0;-.3677,-4.1628,0;

Duplicates CHEMBL5190755_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190755_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190755_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190755_p7.sdf

Formula	C₂₁H₂₄N₅O₃
MW	394.45
InChIKey	VPEJPTMHZQMFGS-AOHLGUQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	2.5216
PSA	90.67
MR	113.785
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.26684
PM7_Total_Energy_ev	-4712.31039
PM7_Electronic_Energy_ev	-38175.53364
PM7_Dipole_Debye	17.58483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.677
PM7_LUMO_Energy_ev	-4.189
PM7_COSMO_Area_square_ang	418.92
PM7_COSMO_Volue_cubic_ang	460.94
PM7_Electron_Affinity_ev	4.189
PM7_Ionization_Energy_ev	10.677
PM7_Energy_Gap_ev	6.488
PM7_Global_Hardness_ev	3.244
PM7_Global_Softness_ev	0.3082614056720099
PM7_Chemical_Potential_ev	-7.433
PM7_Electronigativity_ev	7.433
PM7_Back_Donation_Energy_ev	-0.811
PM7_Electrophilicity_ev	8.515642570900123
OPENEYE_Name	5-methyl-~{N}-[6-(2-morpholin-4-ium-4-ylethoxy)-8-quinolyl]pyrazine-2-carboxamide
SMILES	c1cc2cc(cc(c2nc1)NC(=O)c3cnc(cn3)C)OCC[NH+]4CCOCC4
Canonical_SMILES	Cc1cnc(cn1)C(=O)Nc1cc(OCC[NH+]2CCOCC2)cc2c1nccc2
InChI	1/C21H23N5O3/c1-15-13-24-19(14-23-15)21(27)25-18-12-17(11-16-3-2-4-22-20(16)18)29-10-7-26-5-8-28-9-6-26/h2-4,11-14H,5-10H2,1H3,(H,25,27)/p+1/fC21H24N5O3/h25-26H/q+1
InChI_3D	1S/C21H23N5O3/c1-15-13-24-19(14-23-15)21(27)25-18-12-17(11-16-3-2-4-22-20(16)18)29-10-7-26-5-8-28-9-6-26/h2-4,11-14H,5-10H2,1H3,(H,25,27)/p+1
AuxInfo	1/1/N:19,1,2,5,15,16,20,17,18,21,3,4,7,6,13,8,11,10,12,9,14,22,24,23,26,25,27,28,29/E:(5,6)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s8;s4d9;s3d4;d6;s7;s12;;;s15;s16;s13;;s20;d5s9;d7s12;s6d13;s15s16s20;s10s14;d14;s17s18;s11s21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.8651,4.5223,0;.8742,5.5197,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0044,6.0234,0;.0047,3.0185,0;-.5128,-5.1891,0;-1.8446,-4.0772,0;-1.157,-5.9607,0;-2.4888,-4.8487,0;.0087,7.0234,0;-.8624,-2.5013,0;-.8638,-1.5013,0;2.6125,1.5125,0;.87,4.5197,0;-.8695,5.5272,0;-.8598,-4.2513,0;.8707,2.5185,0;-.8614,2.5185,0;-2.1483,-5.7945,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-1.2977,4.2716,0;1.3079,5.7685,0;-.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;-.4913,7.0256,0;.5087,7.0213,0;.0108,7.5234,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;1.3037,2.7685,0;-.3677,-4.1628,0;
Duplicates	CHEMBL5190755_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190755_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190755_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190755_p7.sdf