CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187603 (2529524)

Formula C₂₀H₂₃N₃

MW 305.42

InChIKey FPGOSDRIVBILFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 4.8428

PSA 38.67

MR 96.736

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.31184

PM7_Total_Energy_ev -3325.65566

PM7_Electronic_Energy_ev -25898.68755

PM7_Dipole_Debye 1.32197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 360.17

PM7_COSMO_Volue_cubic_ang 400.1

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -5.2965

PM7_Electronigativity_ev 5.2965

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 3.500925028079371

OPENEYE_Name 4-ethyl-2-isopentyl-6-(4-pyridyl)quinazoline

SMILES c1cc2c(cc1c3ccncc3)c(nc(n2)CCC(C)C)CC

Canonical_SMILES CCc1nc(CCC(C)C)nc2c1cc(cc2)c1ccncc1

InChI 1/C20H23N3/c1-4-18-17-13-16(15-9-11-21-12-10-15)6-7-19(17)23-20(22-18)8-5-14(2)3/h6-7,9-14H,4-5,8H2,1-3H3

InChI_3D 1S/C20H23N3/c1-4-18-17-13-16(15-9-11-21-12-10-15)6-7-19(17)23-20(22-18)8-5-14(2)3/h6-7,9-14H,4-5,8H2,1-3H3

AuxInfo 1/0/N:14,15,16,17,19,1,2,18,3,4,6,7,5,20,10,9,8,12,11,13,21,23,22/E:(2,3)(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s5;s1d5;s3d4s9;s2d8;s8;;;;;s12s14;s13;s18;s15s16s19;s6d7;s11d13;d12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:0,1.0056,0;.8679,1.5135,0;-.8609,-1.5013,0;-1.7306,0,0;.8679,-.4977,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6036,-2.4989,0;5.5708,3.3746,0;6.937,3.009,0;2.6037,-1.4989,0;4.3394,1.5082,0;5.2052,2.0084,0;6.0711,2.5087,0;-2.6049,-1.509,0;2.6012,1.5123,0;3.4748,.0023,0;-.4337,1.2543,0;.8679,2.0135,0;-.4272,-1.75,0;-1.7306,.5,0;.8677,-.9977,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;6.0038,3.6247,0;5.1379,3.1244,0;5.3207,3.8075,0;6.6868,3.4419,0;7.1871,2.576,0;7.3699,3.2591,0;3.1037,-1.4989,0;2.1037,-1.4989,0;4.0892,1.9411,0;4.5895,1.0752,0;4.9551,2.4414,0;5.4554,1.5755,0;6.3212,2.0758,0;

Duplicates CHEMBL5187603

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187603.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187603.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187603.sdf

Formula	C₂₀H₂₃N₃
MW	305.42
InChIKey	FPGOSDRIVBILFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	4.8428
PSA	38.67
MR	96.736
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.31184
PM7_Total_Energy_ev	-3325.65566
PM7_Electronic_Energy_ev	-25898.68755
PM7_Dipole_Debye	1.32197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	360.17
PM7_COSMO_Volue_cubic_ang	400.1
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-5.2965
PM7_Electronigativity_ev	5.2965
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	3.500925028079371
OPENEYE_Name	4-ethyl-2-isopentyl-6-(4-pyridyl)quinazoline
SMILES	c1cc2c(cc1c3ccncc3)c(nc(n2)CCC(C)C)CC
Canonical_SMILES	CCc1nc(CCC(C)C)nc2c1cc(cc2)c1ccncc1
InChI	1/C20H23N3/c1-4-18-17-13-16(15-9-11-21-12-10-15)6-7-19(17)23-20(22-18)8-5-14(2)3/h6-7,9-14H,4-5,8H2,1-3H3
InChI_3D	1S/C20H23N3/c1-4-18-17-13-16(15-9-11-21-12-10-15)6-7-19(17)23-20(22-18)8-5-14(2)3/h6-7,9-14H,4-5,8H2,1-3H3
AuxInfo	1/0/N:14,15,16,17,19,1,2,18,3,4,6,7,5,20,10,9,8,12,11,13,21,23,22/E:(2,3)(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s5;s1d5;s3d4s9;s2d8;s8;;;;;s12s14;s13;s18;s15s16s19;s6d7;s11d13;d12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:0,1.0056,0;.8679,1.5135,0;-.8609,-1.5013,0;-1.7306,0,0;.8679,-.4977,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6036,-2.4989,0;5.5708,3.3746,0;6.937,3.009,0;2.6037,-1.4989,0;4.3394,1.5082,0;5.2052,2.0084,0;6.0711,2.5087,0;-2.6049,-1.509,0;2.6012,1.5123,0;3.4748,.0023,0;-.4337,1.2543,0;.8679,2.0135,0;-.4272,-1.75,0;-1.7306,.5,0;.8677,-.9977,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;6.0038,3.6247,0;5.1379,3.1244,0;5.3207,3.8075,0;6.6868,3.4419,0;7.1871,2.576,0;7.3699,3.2591,0;3.1037,-1.4989,0;2.1037,-1.4989,0;4.0892,1.9411,0;4.5895,1.0752,0;4.9551,2.4414,0;5.4554,1.5755,0;6.3212,2.0758,0;
Duplicates	CHEMBL5187603
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187603.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187603.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187603.sdf