CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198763 (2541693)

Formula C₂₁H₂₃N₃O

MW 333.43

InChIKey GLKONQNVETXKDY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.3218

PSA 38.25

MR 105.281

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.8406

PM7_Total_Energy_ev -3742.8313

PM7_Electronic_Energy_ev -30300.03425

PM7_Dipole_Debye 1.39326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 365.84

PM7_COSMO_Volue_cubic_ang 414.02

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 3.164106501366654

OPENEYE_Name 4-[2-(4-isopropylphenyl)quinazolin-4-yl]morpholine

SMILES c1ccc2c(c1)c(nc(n2)c3ccc(cc3)C(C)C)N4CCOCC4

Canonical_SMILES CC(c1ccc(cc1)c1nc2ccccc2c(n1)N1CCOCC1)C

InChI 1/C21H23N3O/c1-15(2)16-7-9-17(10-8-16)20-22-19-6-4-3-5-18(19)21(23-20)24-11-13-25-14-12-24/h3-10,15H,11-14H2,1-2H3

InChI_3D 1S/C21H23N3O/c1-15(2)16-7-9-17(10-8-16)20-22-19-6-4-3-5-18(19)21(23-20)24-11-13-25-14-12-24/h3-10,15H,11-14H2,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,8,6,7,4,5,15,16,17,18,21,11,10,9,12,14,13,22,23,24,25/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;s10;;;s15;s16;;;s11s19s20;s12d14;d13s14;s13s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;0,1.0056,0;.8679,-.4977,0;5.2041,1.0059,0;4.3362,2.5082,0;6.0745,1.5088,0;5.2065,3.0111,0;.8679,1.5135,0;1.7371,0,0;4.3394,1.5082,0;6.0801,2.5139,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4711,-2.7465,0;1.7361,-2.7463,0;3.4711,-3.7517,0;1.7361,-3.7515,0;8.0957,2.5235,0;7.0951,4.2553,0;7.5954,3.3894,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2593,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.2036,.5059,0;3.9027,2.7574,0;6.5068,1.2576,0;5.2049,3.5111,0;.8679,2.0135,0;3.6413,-2.2763,0;3.9636,-2.8329,0;1.2436,-2.8326,0;1.5661,-2.2761,0;3.9633,-3.6639,0;3.6439,-4.2208,0;1.5632,-4.2207,0;1.2438,-3.6637,0;7.6627,2.2734,0;8.5286,2.7737,0;8.3458,2.0906,0;7.528,4.5054,0;6.6622,4.0051,0;6.845,4.6882,0;8.0283,3.6395,0;

Duplicates CHEMBL5198763

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198763.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198763.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198763.sdf

Formula	C₂₁H₂₃N₃O
MW	333.43
InChIKey	GLKONQNVETXKDY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.3218
PSA	38.25
MR	105.281
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.8406
PM7_Total_Energy_ev	-3742.8313
PM7_Electronic_Energy_ev	-30300.03425
PM7_Dipole_Debye	1.39326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	365.84
PM7_COSMO_Volue_cubic_ang	414.02
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	3.164106501366654
OPENEYE_Name	4-[2-(4-isopropylphenyl)quinazolin-4-yl]morpholine
SMILES	c1ccc2c(c1)c(nc(n2)c3ccc(cc3)C(C)C)N4CCOCC4
Canonical_SMILES	CC(c1ccc(cc1)c1nc2ccccc2c(n1)N1CCOCC1)C
InChI	1/C21H23N3O/c1-15(2)16-7-9-17(10-8-16)20-22-19-6-4-3-5-18(19)21(23-20)24-11-13-25-14-12-24/h3-10,15H,11-14H2,1-2H3
InChI_3D	1S/C21H23N3O/c1-15(2)16-7-9-17(10-8-16)20-22-19-6-4-3-5-18(19)21(23-20)24-11-13-25-14-12-24/h3-10,15H,11-14H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,8,6,7,4,5,15,16,17,18,21,11,10,9,12,14,13,22,23,24,25/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;s10;;;s15;s16;;;s11s19s20;s12d14;d13s14;s13s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;0,1.0056,0;.8679,-.4977,0;5.2041,1.0059,0;4.3362,2.5082,0;6.0745,1.5088,0;5.2065,3.0111,0;.8679,1.5135,0;1.7371,0,0;4.3394,1.5082,0;6.0801,2.5139,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4711,-2.7465,0;1.7361,-2.7463,0;3.4711,-3.7517,0;1.7361,-3.7515,0;8.0957,2.5235,0;7.0951,4.2553,0;7.5954,3.3894,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2593,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.2036,.5059,0;3.9027,2.7574,0;6.5068,1.2576,0;5.2049,3.5111,0;.8679,2.0135,0;3.6413,-2.2763,0;3.9636,-2.8329,0;1.2436,-2.8326,0;1.5661,-2.2761,0;3.9633,-3.6639,0;3.6439,-4.2208,0;1.5632,-4.2207,0;1.2438,-3.6637,0;7.6627,2.2734,0;8.5286,2.7737,0;8.3458,2.0906,0;7.528,4.5054,0;6.6622,4.0051,0;6.845,4.6882,0;8.0283,3.6395,0;
Duplicates	CHEMBL5198763
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198763.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198763.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198763.sdf