CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196598 (2539406)

Formula C₁₉H₁₉N₃O₂

MW 321.38

InChIKey RIANTSZRSHPSJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.207

PSA 47.48

MR 97.193

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.57832

PM7_Total_Energy_ev -3737.74787

PM7_Electronic_Energy_ev -28536.11404

PM7_Dipole_Debye 2.14023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 341.83

PM7_COSMO_Volue_cubic_ang 381.28

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 3.13209494337635

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

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

Canonical_SMILES COc1ccc(cc1)c1nc2ccccc2c(n1)N1CCOCC1

InChI 1/C19H19N3O2/c1-23-15-8-6-14(7-9-15)18-20-17-5-3-2-4-16(17)19(21-18)22-10-12-24-13-11-22/h2-9H,10-13H2,1H3

InChI_3D 1S/C19H19N3O2/c1-23-15-8-6-14(7-9-15)18-20-17-5-3-2-4-16(17)19(21-18)22-10-12-24-13-11-22/h2-9H,10-13H2,1H3

AuxInfo 1/0/N:19,1,2,3,6,4,5,7,8,15,16,17,18,10,12,9,11,14,13,20,21,22,24,23/E:(6,7)(8,9)(10,11)(12,13)/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;s11d14;d13s14;s13s15s16;s17s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;0,1.0056,0;.8679,-.4977,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0801,2.5139,0;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;6.9457,4.0142,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2593,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;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;6.4457,4.014,0;7.4457,4.0143,0;6.9455,4.5142,0;

Duplicates CHEMBL5196598

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196598.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196598.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196598.sdf

Formula	C₁₉H₁₉N₃O₂
MW	321.38
InChIKey	RIANTSZRSHPSJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.207
PSA	47.48
MR	97.193
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.57832
PM7_Total_Energy_ev	-3737.74787
PM7_Electronic_Energy_ev	-28536.11404
PM7_Dipole_Debye	2.14023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	341.83
PM7_COSMO_Volue_cubic_ang	381.28
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	3.13209494337635
OPENEYE_Name	4-[2-(4-methoxyphenyl)quinazolin-4-yl]morpholine
SMILES	c1ccc2c(c1)c(nc(n2)c3ccc(cc3)OC)N4CCOCC4
Canonical_SMILES	COc1ccc(cc1)c1nc2ccccc2c(n1)N1CCOCC1
InChI	1/C19H19N3O2/c1-23-15-8-6-14(7-9-15)18-20-17-5-3-2-4-16(17)19(21-18)22-10-12-24-13-11-22/h2-9H,10-13H2,1H3
InChI_3D	1S/C19H19N3O2/c1-23-15-8-6-14(7-9-15)18-20-17-5-3-2-4-16(17)19(21-18)22-10-12-24-13-11-22/h2-9H,10-13H2,1H3
AuxInfo	1/0/N:19,1,2,3,6,4,5,7,8,15,16,17,18,10,12,9,11,14,13,20,21,22,24,23/E:(6,7)(8,9)(10,11)(12,13)/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;s11d14;d13s14;s13s15s16;s17s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;0,1.0056,0;.8679,-.4977,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0801,2.5139,0;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;6.9457,4.0142,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2593,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;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;6.4457,4.014,0;7.4457,4.0143,0;6.9455,4.5142,0;
Duplicates	CHEMBL5196598
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196598.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196598.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196598.sdf