CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191369_s0_p0 (2533683)

Formula C₂₁H₂₆N₄O

MW 350.46

InChIKey UVWUZXXWQOOBIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 5.009

PSA 73.92

MR 105.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.16493

PM7_Total_Energy_ev -3969.97782

PM7_Electronic_Energy_ev -33702.87415

PM7_Dipole_Debye 2.97755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -1.445

PM7_COSMO_Area_square_ang 384.44

PM7_COSMO_Volue_cubic_ang 453.33

PM7_Electron_Affinity_ev 1.445

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -5.465

PM7_Electronigativity_ev 5.465

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 3.7147046019900496

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

SMILES c1cnccc1c2cc3c(cc2OC)nc(nc3CC)C(CC(C)C)N

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

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

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/t17-/m1/s1

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.5714,1.6428,0;6.937,3.009,0;-.8704,2.5031,0;2.6037,-1.4989,0;5.2052,2.0084,0;4.3394,1.5082,0;6.0711,2.5087,0;-2.6049,-1.509,0;2.6012,1.5123,0;3.4748,.0023,0;3.8391,2.374,0;-.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;6.1384,1.3927,0;7.0043,1.893,0;6.8215,1.2099,0;7.1871,2.576,0;6.6868,3.4419,0;7.3699,3.2591,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.1037,-1.4989,0;2.1037,-1.4989,0;5.4554,1.5755,0;4.9551,2.4414,0;4.5895,1.0752,0;5.821,2.9416,0;3.3391,2.3739,0;4.089,2.8071,0;

Duplicates CHEMBL5191369_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191369_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191369_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191369_s0_p0.sdf

Formula	C₂₁H₂₆N₄O
MW	350.46
InChIKey	UVWUZXXWQOOBIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	5.009
PSA	73.92
MR	105.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.16493
PM7_Total_Energy_ev	-3969.97782
PM7_Electronic_Energy_ev	-33702.87415
PM7_Dipole_Debye	2.97755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-1.445
PM7_COSMO_Area_square_ang	384.44
PM7_COSMO_Volue_cubic_ang	453.33
PM7_Electron_Affinity_ev	1.445
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-5.465
PM7_Electronigativity_ev	5.465
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	3.7147046019900496
OPENEYE_Name	(1~{R})-1-[4-ethyl-7-methoxy-6-(4-pyridyl)quinazolin-2-yl]-3-methyl-butan-1-amine
SMILES	c1cnccc1c2cc3c(cc2OC)nc(nc3CC)C(CC(C)C)N
Canonical_SMILES	CCc1nc(nc2c1cc(c1ccncc1)c(c2)OC)[C@@H](CC(C)C)N
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
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/t17-/m1/s1
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.5714,1.6428,0;6.937,3.009,0;-.8704,2.5031,0;2.6037,-1.4989,0;5.2052,2.0084,0;4.3394,1.5082,0;6.0711,2.5087,0;-2.6049,-1.509,0;2.6012,1.5123,0;3.4748,.0023,0;3.8391,2.374,0;-.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;6.1384,1.3927,0;7.0043,1.893,0;6.8215,1.2099,0;7.1871,2.576,0;6.6868,3.4419,0;7.3699,3.2591,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.1037,-1.4989,0;2.1037,-1.4989,0;5.4554,1.5755,0;4.9551,2.4414,0;4.5895,1.0752,0;5.821,2.9416,0;3.3391,2.3739,0;4.089,2.8071,0;
Duplicates	CHEMBL5191369_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191369_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191369_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191369_s0_p0.sdf