CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193040_s0_p7 (2535498)

Formula C₁₇H₂₁N₄O₂

MW 313.38

InChIKey PHVBRMCYTZAOLR-LJISXQNINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.6225

PSA 88.68

MR 89.6861

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.9396

PM7_Total_Energy_ev -3699.24788

PM7_Electronic_Energy_ev -28200.0668

PM7_Dipole_Debye 16.91809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.542

PM7_LUMO_Energy_ev -4.331

PM7_COSMO_Area_square_ang 342.08

PM7_COSMO_Volue_cubic_ang 385.29

PM7_Electron_Affinity_ev 4.331

PM7_Ionization_Energy_ev 11.542

PM7_Energy_Gap_ev 7.211

PM7_Global_Hardness_ev 3.6055

PM7_Global_Softness_ev 0.2773540424351685

PM7_Chemical_Potential_ev -7.9365

PM7_Electronigativity_ev 7.9365

PM7_Back_Donation_Energy_ev -0.901375

PM7_Electrophilicity_ev 8.73499268478713

OPENEYE_Name [(1~{R})-1-(4-methoxy-6-oxazol-5-yl-quinazolin-2-yl)-3-methyl-butyl]ammonium

SMILES c1cc2c(cc1c3cnco3)c(nc(n2)C(CC(C)C)[NH3+])OC

Canonical_SMILES COc1nc(nc2c1cc(cc2)c1cnco1)[C@@H](CC(C)C)[NH3+]

InChI 1/C17H20N4O2/c1-10(2)6-13(18)16-20-14-5-4-11(15-8-19-9-23-15)7-12(14)17(21-16)22-3/h4-5,7-10,13H,6,18H2,1-3H3/p+1/fC17H21N4O2/h18H/q+1

InChI_3D 1S/C17H20N4O2/c1-10(2)6-13(18)16-20-14-5-4-11(15-8-19-9-23-15)7-12(14)17(21-16)22-3/h4-5,7-10,13H,6,18H2,1-3H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,15,3,4,5,17,7,6,16,8,9,11,10,21,18,19,20,23,22/E:(1,2)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4s7;s6;;;;;;s11s15;s12s13s15;s4d5;s8d11;d10s11;s16;s5s9;s10s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s21;s21;s21;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-1.7782,-.0931,0;-1.9477,-1.706,0;1.7371,0,0;;1.7358,1.0056,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;4.2047,3.7402,0;2.8386,4.1058,0;1.7376,-2.7488,0;3.8391,2.374,0;4.3394,1.5082,0;3.3388,3.2399,0;-2.4475,-.838,0;2.6012,1.5123,0;3.4748,.0023,0;4.8396,.6423,0;-.9654,-1.4965,0;2.6037,-2.2489,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-1.8821,.396,0;-2.1512,-2.1628,0;4.4548,3.3072,0;3.9546,4.1731,0;4.6376,3.9903,0;3.2715,4.3559,0;2.4056,3.8556,0;2.5884,4.5387,0;1.4876,-2.3158,0;1.9876,-3.1819,0;1.3046,-2.9988,0;3.4062,2.1239,0;4.272,2.6242,0;4.7723,1.7583,0;2.9059,2.9898,0;5.2726,.8924,0;4.4067,.3922,0;5.0898,.2094,0;

Duplicates CHEMBL5193040_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193040_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193040_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193040_s0_p7.sdf

Formula	C₁₇H₂₁N₄O₂
MW	313.38
InChIKey	PHVBRMCYTZAOLR-LJISXQNINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.6225
PSA	88.68
MR	89.6861
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.9396
PM7_Total_Energy_ev	-3699.24788
PM7_Electronic_Energy_ev	-28200.0668
PM7_Dipole_Debye	16.91809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.542
PM7_LUMO_Energy_ev	-4.331
PM7_COSMO_Area_square_ang	342.08
PM7_COSMO_Volue_cubic_ang	385.29
PM7_Electron_Affinity_ev	4.331
PM7_Ionization_Energy_ev	11.542
PM7_Energy_Gap_ev	7.211
PM7_Global_Hardness_ev	3.6055
PM7_Global_Softness_ev	0.2773540424351685
PM7_Chemical_Potential_ev	-7.9365
PM7_Electronigativity_ev	7.9365
PM7_Back_Donation_Energy_ev	-0.901375
PM7_Electrophilicity_ev	8.73499268478713
OPENEYE_Name	[(1~{R})-1-(4-methoxy-6-oxazol-5-yl-quinazolin-2-yl)-3-methyl-butyl]ammonium
SMILES	c1cc2c(cc1c3cnco3)c(nc(n2)C(CC(C)C)[NH3+])OC
Canonical_SMILES	COc1nc(nc2c1cc(cc2)c1cnco1)[C@@H](CC(C)C)[NH3+]
InChI	1/C17H20N4O2/c1-10(2)6-13(18)16-20-14-5-4-11(15-8-19-9-23-15)7-12(14)17(21-16)22-3/h4-5,7-10,13H,6,18H2,1-3H3/p+1/fC17H21N4O2/h18H/q+1
InChI_3D	1S/C17H20N4O2/c1-10(2)6-13(18)16-20-14-5-4-11(15-8-19-9-23-15)7-12(14)17(21-16)22-3/h4-5,7-10,13H,6,18H2,1-3H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,15,3,4,5,17,7,6,16,8,9,11,10,21,18,19,20,23,22/E:(1,2)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4s7;s6;;;;;;s11s15;s12s13s15;s4d5;s8d11;d10s11;s16;s5s9;s10s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s21;s21;s21;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-1.7782,-.0931,0;-1.9477,-1.706,0;1.7371,0,0;;1.7358,1.0056,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;4.2047,3.7402,0;2.8386,4.1058,0;1.7376,-2.7488,0;3.8391,2.374,0;4.3394,1.5082,0;3.3388,3.2399,0;-2.4475,-.838,0;2.6012,1.5123,0;3.4748,.0023,0;4.8396,.6423,0;-.9654,-1.4965,0;2.6037,-2.2489,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-1.8821,.396,0;-2.1512,-2.1628,0;4.4548,3.3072,0;3.9546,4.1731,0;4.6376,3.9903,0;3.2715,4.3559,0;2.4056,3.8556,0;2.5884,4.5387,0;1.4876,-2.3158,0;1.9876,-3.1819,0;1.3046,-2.9988,0;3.4062,2.1239,0;4.272,2.6242,0;4.7723,1.7583,0;2.9059,2.9898,0;5.2726,.8924,0;4.4067,.3922,0;5.0898,.2094,0;
Duplicates	CHEMBL5193040_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193040_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193040_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193040_s0_p7.sdf