CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187533 (2529455)

Formula C₂₃H₂₀N₈O₂

MW 440.46

InChIKey NQISTKIKFSYORL-IGBJZSFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 3.4221

PSA 135.37

MR 122.849

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.40221

PM7_Total_Energy_ev -5172.30193

PM7_Electronic_Energy_ev -44188.69582

PM7_Dipole_Debye 3.86434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -2.073

PM7_COSMO_Area_square_ang 442.02

PM7_COSMO_Volue_cubic_ang 498.28

PM7_Electron_Affinity_ev 2.073

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -5.6135

PM7_Electronigativity_ev 5.6135

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 4.450131655133456

OPENEYE_Name 3-[8-[(1~{S})-1-methyl-2-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-4-quinolyl]-4~{H}-1,2,4-oxadiazol-5-one

SMILES c1cc2c(ccnc2c(c1)C(C)CNc3cc(ncn3)c4cnc(nc4)C)c5noc(=O)[nH]5

Canonical_SMILES Cc1ncc(cn1)c1ncnc(c1)NC[C@H](c1cccc2c1nccc2c1noc(=O)[nH]1)C

InChI 1/C23H20N8O2/c1-13(9-27-20-8-19(28-12-29-20)15-10-25-14(2)26-11-15)16-4-3-5-17-18(6-7-24-21(16)17)22-30-23(32)33-31-22/h3-8,10-13H,9H2,1-2H3,(H,27,28,29)(H,30,31,32)/f/h27,30H

InChI_3D 1S/C23H20N8O2/c1-13(9-27-20-8-19(28-12-29-20)15-10-25-14(2)26-11-15)16-4-3-5-17-18(6-7-24-21(16)17)22-30-23(32)33-31-22/h3-8,10-13H,9H2,1-2H3,(H,27,28,29)(H,30,31,32)/t13-/m1/s1

AuxInfo 1/1/N:21,20,1,3,2,4,6,5,22,7,8,9,23,17,11,13,10,12,15,16,14,18,19,24,25,26,31,27,28,30,29,32,33/E:(10,11)(25,26)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;;;s2;d7s8;s4d10;d3;s10s13;d5s11;s5;;s12;;s17;;;s13s21s22;s6d14;s7d17;d8s17;d9s15;s9d16;d18;s18s19;s16s22;d19;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s30;s31;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;2.734,5.7685,0;3.4848,1.0014,0;4.4698,7.7773,0;2.7347,7.7697,0;4.4718,4.7687,0;1.7371,0,0;3.6015,7.271,0;2.6039,-.5053,0;.8707,1.5185,0;1.7414,1.0089,0;3.6044,6.271,0;2.7367,4.7685,0;3.596,9.276,0;2.5983,-1.5053,0;3.0903,-3.0463,0;3.5888,10.2759,0;-.1293,3.2685,0;1.8707,3.2685,0;.8707,3.2685,0;2.6125,1.5125,0;4.4713,8.7823,0;2.7277,8.7697,0;4.4776,5.7736,0;3.6014,4.2661,0;1.7841,-2.0885,0;3.406,-2.0975,0;1.8707,4.2685,0;3.6749,-3.8576,0;2.0899,-3.0454,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.3006,6.0179,0;3.9191,1.2491,0;4.9032,7.5279,0;2.3028,7.5179,0;4.9041,4.5174,0;4.0888,10.2795,0;3.0888,10.2724,0;3.5852,10.7759,0;-.1293,2.7685,0;-.1293,3.7685,0;-.6293,3.2685,0;2.3707,3.2685,0;1.8707,2.7685,0;.8707,3.7685,0;3.8824,-1.9457,0;1.4377,4.5185,0;

Duplicates CHEMBL5187533

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187533.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187533.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187533.sdf

Formula	C₂₃H₂₀N₈O₂
MW	440.46
InChIKey	NQISTKIKFSYORL-IGBJZSFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	3.4221
PSA	135.37
MR	122.849
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.40221
PM7_Total_Energy_ev	-5172.30193
PM7_Electronic_Energy_ev	-44188.69582
PM7_Dipole_Debye	3.86434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-2.073
PM7_COSMO_Area_square_ang	442.02
PM7_COSMO_Volue_cubic_ang	498.28
PM7_Electron_Affinity_ev	2.073
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-5.6135
PM7_Electronigativity_ev	5.6135
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	4.450131655133456
OPENEYE_Name	3-[8-[(1~{S})-1-methyl-2-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-4-quinolyl]-4~{H}-1,2,4-oxadiazol-5-one
SMILES	c1cc2c(ccnc2c(c1)C(C)CNc3cc(ncn3)c4cnc(nc4)C)c5noc(=O)[nH]5
Canonical_SMILES	Cc1ncc(cn1)c1ncnc(c1)NC[C@H](c1cccc2c1nccc2c1noc(=O)[nH]1)C
InChI	1/C23H20N8O2/c1-13(9-27-20-8-19(28-12-29-20)15-10-25-14(2)26-11-15)16-4-3-5-17-18(6-7-24-21(16)17)22-30-23(32)33-31-22/h3-8,10-13H,9H2,1-2H3,(H,27,28,29)(H,30,31,32)/f/h27,30H
InChI_3D	1S/C23H20N8O2/c1-13(9-27-20-8-19(28-12-29-20)15-10-25-14(2)26-11-15)16-4-3-5-17-18(6-7-24-21(16)17)22-30-23(32)33-31-22/h3-8,10-13H,9H2,1-2H3,(H,27,28,29)(H,30,31,32)/t13-/m1/s1
AuxInfo	1/1/N:21,20,1,3,2,4,6,5,22,7,8,9,23,17,11,13,10,12,15,16,14,18,19,24,25,26,31,27,28,30,29,32,33/E:(10,11)(25,26)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;;;s2;d7s8;s4d10;d3;s10s13;d5s11;s5;;s12;;s17;;;s13s21s22;s6d14;s7d17;d8s17;d9s15;s9d16;d18;s18s19;s16s22;d19;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s30;s31;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;2.734,5.7685,0;3.4848,1.0014,0;4.4698,7.7773,0;2.7347,7.7697,0;4.4718,4.7687,0;1.7371,0,0;3.6015,7.271,0;2.6039,-.5053,0;.8707,1.5185,0;1.7414,1.0089,0;3.6044,6.271,0;2.7367,4.7685,0;3.596,9.276,0;2.5983,-1.5053,0;3.0903,-3.0463,0;3.5888,10.2759,0;-.1293,3.2685,0;1.8707,3.2685,0;.8707,3.2685,0;2.6125,1.5125,0;4.4713,8.7823,0;2.7277,8.7697,0;4.4776,5.7736,0;3.6014,4.2661,0;1.7841,-2.0885,0;3.406,-2.0975,0;1.8707,4.2685,0;3.6749,-3.8576,0;2.0899,-3.0454,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.3006,6.0179,0;3.9191,1.2491,0;4.9032,7.5279,0;2.3028,7.5179,0;4.9041,4.5174,0;4.0888,10.2795,0;3.0888,10.2724,0;3.5852,10.7759,0;-.1293,2.7685,0;-.1293,3.7685,0;-.6293,3.2685,0;2.3707,3.2685,0;1.8707,2.7685,0;.8707,3.7685,0;3.8824,-1.9457,0;1.4377,4.5185,0;
Duplicates	CHEMBL5187533
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187533.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187533.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187533.sdf