CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197898_s0_p7 (2540805)

Formula C₁₈H₂₄N₅O

MW 326.42

InChIKey UMXVUJKALDQIAD-NPXXOUJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.1187

PSA 91.48

MR 97.3068

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.72123

PM7_Total_Energy_ev -3754.08924

PM7_Electronic_Energy_ev -30093.2832

PM7_Dipole_Debye 15.75424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.373

PM7_LUMO_Energy_ev -4.097

PM7_COSMO_Area_square_ang 364.82

PM7_COSMO_Volue_cubic_ang 412.23

PM7_Electron_Affinity_ev 4.097

PM7_Ionization_Energy_ev 11.373

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -7.735

PM7_Electronigativity_ev 7.735

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 8.222955607476635

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

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

Canonical_SMILES CCNc1nc(nc2c1cc(cc2)c1cnco1)[C@@H](CC(C)C)[NH3+]

InChI 1/C18H23N5O/c1-4-21-17-13-8-12(16-9-20-10-24-16)5-6-15(13)22-18(23-17)14(19)7-11(2)3/h5-6,8-11,14H,4,7,19H2,1-3H3,(H,21,22,23)/p+1/fC18H24N5O/h19,21H/q+1

InChI_3D 1S/C18H23N5O/c1-4-21-17-13-8-12(16-9-20-10-24-16)5-6-15(13)22-18(23-17)14(19)7-11(2)3/h5-6,8-11,14H,4,7,19H2,1-3H3,(H,21,22,23)/p+1/t14-/m1/s1

AuxInfo 1/1/N:12,13,14,16,1,2,15,3,4,5,18,7,6,17,8,9,10,11,22,19,23,20,21,24/E:(2,3)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4s7;s6;;;;;;s12;s11s15;s13s14s15;s4d5;s8d11;d10s11;s17;s10s16;s5s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s23;s22;/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;4.3357,-2.499,0;4.2047,3.7402,0;2.8386,4.1058,0;3.8391,2.374,0;3.4697,-1.999,0;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;2.6037,-1.4989,0;-.9654,-1.4965,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-1.8821,.396,0;-2.1512,-2.1628,0;4.5857,-2.066,0;4.0857,-2.932,0;4.7687,-2.7491,0;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;3.4062,2.1239,0;4.272,2.6242,0;3.2197,-2.432,0;3.7197,-1.566,0;4.7723,1.7583,0;2.9059,2.9898,0;5.2726,.8924,0;4.4067,.3922,0;2.1707,-1.7489,0;5.0898,.2094,0;

Duplicates CHEMBL5197898_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197898_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197898_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197898_s0_p7.sdf

Formula	C₁₈H₂₄N₅O
MW	326.42
InChIKey	UMXVUJKALDQIAD-NPXXOUJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.1187
PSA	91.48
MR	97.3068
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.72123
PM7_Total_Energy_ev	-3754.08924
PM7_Electronic_Energy_ev	-30093.2832
PM7_Dipole_Debye	15.75424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.373
PM7_LUMO_Energy_ev	-4.097
PM7_COSMO_Area_square_ang	364.82
PM7_COSMO_Volue_cubic_ang	412.23
PM7_Electron_Affinity_ev	4.097
PM7_Ionization_Energy_ev	11.373
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-7.735
PM7_Electronigativity_ev	7.735
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	8.222955607476635
OPENEYE_Name	[(1~{R})-1-[4-(ethylamino)-6-oxazol-5-yl-quinazolin-2-yl]-3-methyl-butyl]ammonium
SMILES	c1cc2c(cc1c3cnco3)c(nc(n2)C(CC(C)C)[NH3+])NCC
Canonical_SMILES	CCNc1nc(nc2c1cc(cc2)c1cnco1)[C@@H](CC(C)C)[NH3+]
InChI	1/C18H23N5O/c1-4-21-17-13-8-12(16-9-20-10-24-16)5-6-15(13)22-18(23-17)14(19)7-11(2)3/h5-6,8-11,14H,4,7,19H2,1-3H3,(H,21,22,23)/p+1/fC18H24N5O/h19,21H/q+1
InChI_3D	1S/C18H23N5O/c1-4-21-17-13-8-12(16-9-20-10-24-16)5-6-15(13)22-18(23-17)14(19)7-11(2)3/h5-6,8-11,14H,4,7,19H2,1-3H3,(H,21,22,23)/p+1/t14-/m1/s1
AuxInfo	1/1/N:12,13,14,16,1,2,15,3,4,5,18,7,6,17,8,9,10,11,22,19,23,20,21,24/E:(2,3)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4s7;s6;;;;;;s12;s11s15;s13s14s15;s4d5;s8d11;d10s11;s17;s10s16;s5s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s23;s22;/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;4.3357,-2.499,0;4.2047,3.7402,0;2.8386,4.1058,0;3.8391,2.374,0;3.4697,-1.999,0;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;2.6037,-1.4989,0;-.9654,-1.4965,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-1.8821,.396,0;-2.1512,-2.1628,0;4.5857,-2.066,0;4.0857,-2.932,0;4.7687,-2.7491,0;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;3.4062,2.1239,0;4.272,2.6242,0;3.2197,-2.432,0;3.7197,-1.566,0;4.7723,1.7583,0;2.9059,2.9898,0;5.2726,.8924,0;4.4067,.3922,0;2.1707,-1.7489,0;5.0898,.2094,0;
Duplicates	CHEMBL5197898_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197898_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197898_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197898_s0_p7.sdf