CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191369_s0_p7 (2533684)

Formula C₂₁H₂₇N₄O

MW 351.47

InChIKey UVWUZXXWQOOBIN-SWMMGFGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

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 3.56

logP 3.5919

PSA 75.54

MR 107.193

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.92124

PM7_Total_Energy_ev -3977.1919

PM7_Electronic_Energy_ev -34071.89002

PM7_Dipole_Debye 18.52978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.149

PM7_LUMO_Energy_ev -4.312

PM7_COSMO_Area_square_ang 389.7

PM7_COSMO_Volue_cubic_ang 452.19

PM7_Electron_Affinity_ev 4.312

PM7_Ionization_Energy_ev 12.149

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -8.2305

PM7_Electronigativity_ev 8.2305

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 8.643757847390583

OPENEYE_Name [(1~{R})-1-[4-ethyl-7-methoxy-6-(4-pyridyl)quinazolin-2-yl]-3-methyl-butyl]ammonium

SMILES c1cnccc1c2cc3c(cc2OC)nc(nc3CC)C(CC(C)C)[NH3+]

Canonical_SMILES CCc1nc(nc2c1cc(c1ccncc1)c(c2)OC)[C@@H](CC(C)C)[NH3+]

InChI 1/C21H26N4O/c1-5-18-16-11-15(14-6-8-23-9-7-14)20(26-4)12-19(16)25-21(24-18)17(22)10-13(2)3/h6-9,11-13,17H,5,10,22H2,1-4H3/p+1/fC21H27N4O/h22H/q+1

InChI_3D 1S/C21H26N4O/c1-5-18-16-11-15(14-6-8-23-9-7-14)20(26-4)12-19(16)25-21(24-18)17(22)10-13(2)3/h6-9,11-13,17H,5,10,22H2,1-4H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,1,2,5,6,19,3,4,21,8,9,7,20,12,10,11,13,25,22,24,23,26/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s1d2;s3s8;d4s7;s4d9;s7;;;;;;s12s14;;s13s19;s15s16s19;s5d6;s10d13;d12s13;s20;s11s17;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s25;s25;s25;/rC:-.8609,-1.5013,0;-1.7306,0,0;.8679,-.4977,0;.8679,1.5135,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;1.7371,0,0;-.8653,-.5013,0;;1.7358,1.0056,0;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6036,-2.4989,0;4.8541,4.1154,0;3.488,4.481,0;-.8704,2.5031,0;2.6037,-1.4989,0;4.4885,2.7492,0;4.9888,1.8834,0;3.9882,3.6151,0;-2.6049,-1.509,0;2.6012,1.5123,0;3.4748,.0023,0;5.489,1.0175,0;-.8675,1.5031,0;-.4272,-1.75,0;-1.7306,.5,0;.8677,-.9977,0;.8679,2.0135,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;5.1042,3.6824,0;4.604,4.5483,0;5.287,4.3655,0;3.9209,4.7311,0;3.055,4.2308,0;3.2378,4.9139,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.1037,-1.4989,0;2.1037,-1.4989,0;4.0556,2.4991,0;4.9214,2.9994,0;5.4217,2.1335,0;3.5553,3.365,0;5.922,1.2676,0;5.0561,.7674,0;5.7392,.5846,0;

Duplicates CHEMBL5191369_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191369_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191369_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191369_s0_p7.sdf

Formula	C₂₁H₂₇N₄O
MW	351.47
InChIKey	UVWUZXXWQOOBIN-SWMMGFGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
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	3.56
logP	3.5919
PSA	75.54
MR	107.193
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.92124
PM7_Total_Energy_ev	-3977.1919
PM7_Electronic_Energy_ev	-34071.89002
PM7_Dipole_Debye	18.52978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.149
PM7_LUMO_Energy_ev	-4.312
PM7_COSMO_Area_square_ang	389.7
PM7_COSMO_Volue_cubic_ang	452.19
PM7_Electron_Affinity_ev	4.312
PM7_Ionization_Energy_ev	12.149
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-8.2305
PM7_Electronigativity_ev	8.2305
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	8.643757847390583
OPENEYE_Name	[(1~{R})-1-[4-ethyl-7-methoxy-6-(4-pyridyl)quinazolin-2-yl]-3-methyl-butyl]ammonium
SMILES	c1cnccc1c2cc3c(cc2OC)nc(nc3CC)C(CC(C)C)[NH3+]
Canonical_SMILES	CCc1nc(nc2c1cc(c1ccncc1)c(c2)OC)[C@@H](CC(C)C)[NH3+]
InChI	1/C21H26N4O/c1-5-18-16-11-15(14-6-8-23-9-7-14)20(26-4)12-19(16)25-21(24-18)17(22)10-13(2)3/h6-9,11-13,17H,5,10,22H2,1-4H3/p+1/fC21H27N4O/h22H/q+1
InChI_3D	1S/C21H26N4O/c1-5-18-16-11-15(14-6-8-23-9-7-14)20(26-4)12-19(16)25-21(24-18)17(22)10-13(2)3/h6-9,11-13,17H,5,10,22H2,1-4H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,1,2,5,6,19,3,4,21,8,9,7,20,12,10,11,13,25,22,24,23,26/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s1d2;s3s8;d4s7;s4d9;s7;;;;;;s12s14;;s13s19;s15s16s19;s5d6;s10d13;d12s13;s20;s11s17;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s25;s25;s25;/rC:-.8609,-1.5013,0;-1.7306,0,0;.8679,-.4977,0;.8679,1.5135,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;1.7371,0,0;-.8653,-.5013,0;;1.7358,1.0056,0;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6036,-2.4989,0;4.8541,4.1154,0;3.488,4.481,0;-.8704,2.5031,0;2.6037,-1.4989,0;4.4885,2.7492,0;4.9888,1.8834,0;3.9882,3.6151,0;-2.6049,-1.509,0;2.6012,1.5123,0;3.4748,.0023,0;5.489,1.0175,0;-.8675,1.5031,0;-.4272,-1.75,0;-1.7306,.5,0;.8677,-.9977,0;.8679,2.0135,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;5.1042,3.6824,0;4.604,4.5483,0;5.287,4.3655,0;3.9209,4.7311,0;3.055,4.2308,0;3.2378,4.9139,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.1037,-1.4989,0;2.1037,-1.4989,0;4.0556,2.4991,0;4.9214,2.9994,0;5.4217,2.1335,0;3.5553,3.365,0;5.922,1.2676,0;5.0561,.7674,0;5.7392,.5846,0;
Duplicates	CHEMBL5191369_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191369_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191369_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191369_s0_p7.sdf