CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199958_p0 (2542952)

Formula C₂₂H₂₆N₄O₂

MW 378.47

InChIKey XJRJKQPGULMORL-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.4505

PSA 59.51

MR 115.396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.33558

PM7_Total_Energy_ev -4387.17639

PM7_Electronic_Energy_ev -37807.20963

PM7_Dipole_Debye 4.9054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 394.63

PM7_COSMO_Volue_cubic_ang 469.81

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 2.894802494802495

OPENEYE_Name 2-(4-methoxyphenyl)-~{N}-(3-morpholinopropyl)quinazolin-4-amine

SMILES c1ccc2c(c1)c(nc(n2)c3ccc(cc3)OC)NCCCN4CCOCC4

Canonical_SMILES COc1ccc(cc1)c1nc(NCCCN2CCOCC2)c2c(n1)cccc2

InChI 1/C22H26N4O2/c1-27-18-9-7-17(8-10-18)21-24-20-6-3-2-5-19(20)22(25-21)23-11-4-12-26-13-15-28-16-14-26/h2-3,5-10H,4,11-16H2,1H3,(H,23,24,25)/f/h23H

InChI_3D 1S/C22H26N4O2/c1-27-18-9-7-17(8-10-18)21-24-20-6-3-2-5-19(20)22(25-21)23-11-4-12-26-13-15-28-16-14-26/h2-3,5-10H,4,11-16H2,1H3,(H,23,24,25)

AuxInfo 1/1/N:19,1,2,20,3,6,4,5,7,8,22,21,15,16,17,18,10,12,9,11,14,13,26,23,24,25,28,27/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;;s20;s20;s11d14;d13s14;s15s16s21;s13s22;s17s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/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;6.9323,-2.9967,0;6.0647,-4.4992,0;7.8028,-3.4994,0;6.9352,-5.0019,0;6.9457,4.0142,0;4.3357,-2.499,0;5.2017,-2.9991,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;6.0677,-3.4992,0;2.6037,-1.4989,0;7.8087,-4.5045,0;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;6.6102,-2.6143,0;7.2534,-2.6134,0;5.8932,-4.9689,0;5.5725,-4.4114,0;7.9729,-3.0292,0;8.2955,-3.5843,0;7.255,-5.3862,0;6.613,-5.3842,0;6.4457,4.014,0;7.4457,4.0143,0;6.9455,4.5142,0;4.0857,-2.932,0;4.5857,-2.066,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;

Duplicates CHEMBL5199958_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199958_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199958_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199958_p0.sdf

Formula	C₂₂H₂₆N₄O₂
MW	378.47
InChIKey	XJRJKQPGULMORL-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.4505
PSA	59.51
MR	115.396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.33558
PM7_Total_Energy_ev	-4387.17639
PM7_Electronic_Energy_ev	-37807.20963
PM7_Dipole_Debye	4.9054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	394.63
PM7_COSMO_Volue_cubic_ang	469.81
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	2.894802494802495
OPENEYE_Name	2-(4-methoxyphenyl)-~{N}-(3-morpholinopropyl)quinazolin-4-amine
SMILES	c1ccc2c(c1)c(nc(n2)c3ccc(cc3)OC)NCCCN4CCOCC4
Canonical_SMILES	COc1ccc(cc1)c1nc(NCCCN2CCOCC2)c2c(n1)cccc2
InChI	1/C22H26N4O2/c1-27-18-9-7-17(8-10-18)21-24-20-6-3-2-5-19(20)22(25-21)23-11-4-12-26-13-15-28-16-14-26/h2-3,5-10H,4,11-16H2,1H3,(H,23,24,25)/f/h23H
InChI_3D	1S/C22H26N4O2/c1-27-18-9-7-17(8-10-18)21-24-20-6-3-2-5-19(20)22(25-21)23-11-4-12-26-13-15-28-16-14-26/h2-3,5-10H,4,11-16H2,1H3,(H,23,24,25)
AuxInfo	1/1/N:19,1,2,20,3,6,4,5,7,8,22,21,15,16,17,18,10,12,9,11,14,13,26,23,24,25,28,27/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;;s20;s20;s11d14;d13s14;s15s16s21;s13s22;s17s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/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;6.9323,-2.9967,0;6.0647,-4.4992,0;7.8028,-3.4994,0;6.9352,-5.0019,0;6.9457,4.0142,0;4.3357,-2.499,0;5.2017,-2.9991,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;6.0677,-3.4992,0;2.6037,-1.4989,0;7.8087,-4.5045,0;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;6.6102,-2.6143,0;7.2534,-2.6134,0;5.8932,-4.9689,0;5.5725,-4.4114,0;7.9729,-3.0292,0;8.2955,-3.5843,0;7.255,-5.3862,0;6.613,-5.3842,0;6.4457,4.014,0;7.4457,4.0143,0;6.9455,4.5142,0;4.0857,-2.932,0;4.5857,-2.066,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5199958_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199958_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199958_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199958_p0.sdf