CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190694 (2532942)

Formula C₂₆H₃₁N₅O₄

MW 477.56

InChIKey NFPHQCIYJKWZRQ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.704

PSA 106.54

MR 137.325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.43317

PM7_Total_Energy_ev -5724.20428

PM7_Electronic_Energy_ev -50421.99922

PM7_Dipole_Debye 3.99356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -1.423

PM7_COSMO_Area_square_ang 506.26

PM7_COSMO_Volue_cubic_ang 575.73

PM7_Electron_Affinity_ev 1.423

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.047

PM7_Global_Hardness_ev 3.5235

PM7_Global_Softness_ev 0.2838087129274869

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -0.880875

PM7_Electrophilicity_ev 3.4720962466297713

OPENEYE_Name ~{tert}-butyl 4-[2-[[8-(pyrimidine-2-carbonylamino)-6-quinolyl]oxy]ethyl]piperidine-1-carboxylate

SMILES c1cc2cc(cc(c2nc1)NC(=O)c3ncccn3)OCCC4CCN(CC4)C(=O)OC(C)(C)C

Canonical_SMILES O=C(N1CCC(CC1)CCOc1cc(NC(=O)c2ncccn2)c2c(c1)cccn2)OC(C)(C)C

InChI 1/C26H31N5O4/c1-26(2,3)35-25(33)31-13-7-18(8-14-31)9-15-34-20-16-19-6-4-10-27-22(19)21(17-20)30-24(32)23-28-11-5-12-29-23/h4-6,10-12,16-18H,7-9,13-15H2,1-3H3,(H,30,32)/f/h30H

InChI_3D 1S/C26H31N5O4/c1-26(2,3)35-25(33)31-13-7-18(8-14-31)9-15-34-20-16-19-6-4-10-27-22(19)21(17-20)30-24(32)23-28-11-5-12-29-23/h4-6,10-12,16-18H,7-9,13-15H2,1-3H3,(H,30,32)

AuxInfo 1/1/N:21,22,23,1,3,2,16,17,24,6,7,8,18,19,25,4,5,20,9,12,11,10,13,14,15,26,27,28,29,31,30,32,33,34,35/E:(1,2,3)(7,8)(11,12)(13,14)(28,29)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;s2d4;s9;s5d10;s4d5;;s13;;;;s16;s17;s16s17;;;;s20;s24;s21s22s23;d6s10;s7d13;d8s13;s15s18s19;s11s14;d14;d15;s12s25;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s31;/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;.4274,-6.9324,0;-1.853,-5.5661,0;-.5245,-4.4502,0;-1.2065,-6.3358,0;.122,-5.2199,0;-1.5088,-4.6272,0;1.3722,-9.4037,0;1.4948,-7.9948,0;-.0367,-9.2811,0;-1.5113,-2.8772,0;-1.5128,-1.8772,0;.7291,-8.6379,0;2.6125,1.5125,0;.8764,4.5185,0;-.8672,4.5185,0;-.2157,-6.1666,0;.8707,2.5185,0;-.8614,2.5185,0;1.4122,-6.7582,0;-1.5143,-.8772,0;.0859,-7.8722,0;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;-2.2857,-5.3155,0;-2.1746,-5.949,0;-.0919,-4.1996,0;-.6967,-3.9808,0;-1.6399,-6.5852,0;-1.0371,-6.8063,0;.5561,-5.468,0;.4424,-4.8361,0;-2.0011,-4.5402,0;.9894,-9.7252,0;1.7551,-9.0821,0;1.6938,-9.7865,0;1.8164,-8.3776,0;1.1732,-7.6119,0;1.8776,-7.6732,0;-.3583,-8.8982,0;.2849,-9.664,0;-.4195,-9.6027,0;-2.0113,-2.878,0;-1.0113,-2.8765,0;-2.0128,-1.878,0;-1.0128,-1.8765,0;1.3037,2.7685,0;

Duplicates CHEMBL5190694

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190694.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190694.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190694.sdf

Formula	C₂₆H₃₁N₅O₄
MW	477.56
InChIKey	NFPHQCIYJKWZRQ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.704
PSA	106.54
MR	137.325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.43317
PM7_Total_Energy_ev	-5724.20428
PM7_Electronic_Energy_ev	-50421.99922
PM7_Dipole_Debye	3.99356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-1.423
PM7_COSMO_Area_square_ang	506.26
PM7_COSMO_Volue_cubic_ang	575.73
PM7_Electron_Affinity_ev	1.423
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.047
PM7_Global_Hardness_ev	3.5235
PM7_Global_Softness_ev	0.2838087129274869
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-0.880875
PM7_Electrophilicity_ev	3.4720962466297713
OPENEYE_Name	~{tert}-butyl 4-[2-[[8-(pyrimidine-2-carbonylamino)-6-quinolyl]oxy]ethyl]piperidine-1-carboxylate
SMILES	c1cc2cc(cc(c2nc1)NC(=O)c3ncccn3)OCCC4CCN(CC4)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(N1CCC(CC1)CCOc1cc(NC(=O)c2ncccn2)c2c(c1)cccn2)OC(C)(C)C
InChI	1/C26H31N5O4/c1-26(2,3)35-25(33)31-13-7-18(8-14-31)9-15-34-20-16-19-6-4-10-27-22(19)21(17-20)30-24(32)23-28-11-5-12-29-23/h4-6,10-12,16-18H,7-9,13-15H2,1-3H3,(H,30,32)/f/h30H
InChI_3D	1S/C26H31N5O4/c1-26(2,3)35-25(33)31-13-7-18(8-14-31)9-15-34-20-16-19-6-4-10-27-22(19)21(17-20)30-24(32)23-28-11-5-12-29-23/h4-6,10-12,16-18H,7-9,13-15H2,1-3H3,(H,30,32)
AuxInfo	1/1/N:21,22,23,1,3,2,16,17,24,6,7,8,18,19,25,4,5,20,9,12,11,10,13,14,15,26,27,28,29,31,30,32,33,34,35/E:(1,2,3)(7,8)(11,12)(13,14)(28,29)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;s2d4;s9;s5d10;s4d5;;s13;;;;s16;s17;s16s17;;;;s20;s24;s21s22s23;d6s10;s7d13;d8s13;s15s18s19;s11s14;d14;d15;s12s25;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s31;/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;.4274,-6.9324,0;-1.853,-5.5661,0;-.5245,-4.4502,0;-1.2065,-6.3358,0;.122,-5.2199,0;-1.5088,-4.6272,0;1.3722,-9.4037,0;1.4948,-7.9948,0;-.0367,-9.2811,0;-1.5113,-2.8772,0;-1.5128,-1.8772,0;.7291,-8.6379,0;2.6125,1.5125,0;.8764,4.5185,0;-.8672,4.5185,0;-.2157,-6.1666,0;.8707,2.5185,0;-.8614,2.5185,0;1.4122,-6.7582,0;-1.5143,-.8772,0;.0859,-7.8722,0;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;-2.2857,-5.3155,0;-2.1746,-5.949,0;-.0919,-4.1996,0;-.6967,-3.9808,0;-1.6399,-6.5852,0;-1.0371,-6.8063,0;.5561,-5.468,0;.4424,-4.8361,0;-2.0011,-4.5402,0;.9894,-9.7252,0;1.7551,-9.0821,0;1.6938,-9.7865,0;1.8164,-8.3776,0;1.1732,-7.6119,0;1.8776,-7.6732,0;-.3583,-8.8982,0;.2849,-9.664,0;-.4195,-9.6027,0;-2.0113,-2.878,0;-1.0113,-2.8765,0;-2.0128,-1.878,0;-1.0128,-1.8765,0;1.3037,2.7685,0;
Duplicates	CHEMBL5190694
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190694.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190694.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190694.sdf