CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193199_s0_p7 (2535676)

Formula C₁₉H₂₅N₄O

MW 325.43

InChIKey JFMIVGZVXAYZIQ-RZYJGNEONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.5664

PSA 79.45

MR 97.7741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.57918

PM7_Total_Energy_ev -3704.30865

PM7_Electronic_Energy_ev -30057.76342

PM7_Dipole_Debye 15.81358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.626

PM7_LUMO_Energy_ev -4.389

PM7_COSMO_Area_square_ang 367.49

PM7_COSMO_Volue_cubic_ang 416.97

PM7_Electron_Affinity_ev 4.389

PM7_Ionization_Energy_ev 11.626

PM7_Energy_Gap_ev 7.237

PM7_Global_Hardness_ev 3.6185

PM7_Global_Softness_ev 0.2763576067431256

PM7_Chemical_Potential_ev -8.0075

PM7_Electronigativity_ev 8.0075

PM7_Back_Donation_Energy_ev -0.904625

PM7_Electrophilicity_ev 8.860032644742297

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

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

Canonical_SMILES CCCc1nc(nc2c1cc(cc2)c1cnco1)[C@@H](CC(C)C)[NH3+]

InChI 1/C19H24N4O/c1-4-5-16-14-9-13(18-10-21-11-24-18)6-7-17(14)23-19(22-16)15(20)8-12(2)3/h6-7,9-12,15H,4-5,8,20H2,1-3H3/p+1/fC19H25N4O/h20H/q+1

InChI_3D 1S/C19H24N4O/c1-4-5-16-14-9-13(18-10-21-11-24-18)6-7-17(14)23-19(22-16)15(20)8-12(2)3/h6-7,9-12,15H,4-5,8,20H2,1-3H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:12,13,14,16,15,1,2,17,3,4,5,19,7,6,18,10,8,9,11,23,20,22,21,24/E:(2,3)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4s7;s6;;;;;s10;s12s15;;s11s17;s13s14s17;s4d5;s8d11;d10s11;s18;s5s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;s23;s23;/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;2.6036,-3.4989,0;4.2047,3.7402,0;2.8386,4.1058,0;2.6037,-1.4989,0;2.6036,-2.4989,0;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;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-1.8821,.396,0;-2.1512,-2.1628,0;2.1036,-3.4989,0;3.1036,-3.4989,0;2.6035,-3.9989,0;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;2.1037,-1.4989,0;3.1037,-1.4989,0;3.1036,-2.4989,0;2.1036,-2.4989,0;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 CHEMBL5193199_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193199_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193199_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193199_s0_p7.sdf

Formula	C₁₉H₂₅N₄O
MW	325.43
InChIKey	JFMIVGZVXAYZIQ-RZYJGNEONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.5664
PSA	79.45
MR	97.7741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.57918
PM7_Total_Energy_ev	-3704.30865
PM7_Electronic_Energy_ev	-30057.76342
PM7_Dipole_Debye	15.81358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.626
PM7_LUMO_Energy_ev	-4.389
PM7_COSMO_Area_square_ang	367.49
PM7_COSMO_Volue_cubic_ang	416.97
PM7_Electron_Affinity_ev	4.389
PM7_Ionization_Energy_ev	11.626
PM7_Energy_Gap_ev	7.237
PM7_Global_Hardness_ev	3.6185
PM7_Global_Softness_ev	0.2763576067431256
PM7_Chemical_Potential_ev	-8.0075
PM7_Electronigativity_ev	8.0075
PM7_Back_Donation_Energy_ev	-0.904625
PM7_Electrophilicity_ev	8.860032644742297
OPENEYE_Name	[(1~{R})-3-methyl-1-(6-oxazol-5-yl-4-propyl-quinazolin-2-yl)butyl]ammonium
SMILES	c1cc2c(cc1c3cnco3)c(nc(n2)C(CC(C)C)[NH3+])CCC
Canonical_SMILES	CCCc1nc(nc2c1cc(cc2)c1cnco1)[C@@H](CC(C)C)[NH3+]
InChI	1/C19H24N4O/c1-4-5-16-14-9-13(18-10-21-11-24-18)6-7-17(14)23-19(22-16)15(20)8-12(2)3/h6-7,9-12,15H,4-5,8,20H2,1-3H3/p+1/fC19H25N4O/h20H/q+1
InChI_3D	1S/C19H24N4O/c1-4-5-16-14-9-13(18-10-21-11-24-18)6-7-17(14)23-19(22-16)15(20)8-12(2)3/h6-7,9-12,15H,4-5,8,20H2,1-3H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:12,13,14,16,15,1,2,17,3,4,5,19,7,6,18,10,8,9,11,23,20,22,21,24/E:(2,3)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4s7;s6;;;;;s10;s12s15;;s11s17;s13s14s17;s4d5;s8d11;d10s11;s18;s5s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;s23;s23;/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;2.6036,-3.4989,0;4.2047,3.7402,0;2.8386,4.1058,0;2.6037,-1.4989,0;2.6036,-2.4989,0;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;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-1.8821,.396,0;-2.1512,-2.1628,0;2.1036,-3.4989,0;3.1036,-3.4989,0;2.6035,-3.9989,0;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;2.1037,-1.4989,0;3.1037,-1.4989,0;3.1036,-2.4989,0;2.1036,-2.4989,0;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	CHEMBL5193199_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193199_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193199_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193199_s0_p7.sdf