CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185352_p0 (2527130)

Formula C₂₂H₂₈N₄O₃

MW 396.49

InChIKey INHZYTUFRWLULJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 3.7592

PSA 68.74

MR 115.88

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.2522

PM7_Total_Energy_ev -4708.77766

PM7_Electronic_Energy_ev -41026.61339

PM7_Dipole_Debye 4.90713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 422.45

PM7_COSMO_Volue_cubic_ang 494.82

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 3.0316433847561775

OPENEYE_Name ~{N}',~{N}'-dimethyl-~{N}-[2-(3,4,5-trimethoxyphenyl)quinazolin-4-yl]propane-1,3-diamine

SMILES c1ccc2c(c1)c(nc(n2)c3cc(c(c(c3)OC)OC)OC)NCCCN(C)C

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nc(NCCCN(C)C)c2c(n1)cccc2

InChI 1/C22H28N4O3/c1-26(2)12-8-11-23-22-16-9-6-7-10-17(16)24-21(25-22)15-13-18(27-3)20(29-5)19(14-15)28-4/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,23,24,25)/f/h23H

InChI_3D 1S/C22H28N4O3/c1-26(2)12-8-11-23-22-16-9-6-7-10-17(16)24-21(25-22)15-13-18(27-3)20(29-5)19(14-15)28-4/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,23,24,25)

AuxInfo 1/1/N:15,16,17,18,19,1,2,20,3,4,21,22,5,6,8,7,9,10,11,12,14,13,25,23,24,26,27,28,29/E:(1,2)(3,4)(13,14)(18,19)(27,28)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s8;;;;;;;s20;s20;s9d14;d13s14;s13s21;s15s16s22;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;4.3362,2.5082,0;5.2041,1.0059,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;5.2065,3.0111,0;6.0745,1.5088,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0676,-4.4992,0;6.9337,-2.9992,0;4.3356,4.5082,0;7.8065,1.5042,0;6.9457,4.0142,0;4.3357,-2.499,0;3.4697,-1.999,0;5.2017,-2.9991,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0677,-3.4992,0;5.2033,4.0111,0;6.9392,1.0065,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9027,2.7574,0;5.2036,.5059,0;5.5676,-4.4991,0;6.5676,-4.4992,0;6.0676,-4.9992,0;7.1837,-3.4323,0;6.6838,-2.5662,0;7.3668,-2.7493,0;4.087,4.0744,0;4.5842,4.9421,0;3.9018,4.7568,0;8.0554,1.0705,0;7.5577,1.9379,0;8.2402,1.7531,0;7.4457,4.0143,0;6.4457,4.014,0;6.9455,4.5142,0;4.0857,-2.932,0;4.5857,-2.066,0;3.2197,-2.432,0;3.7197,-1.566,0;4.9517,-3.4321,0;5.4517,-2.5661,0;2.1707,-1.7489,0;

Duplicates CHEMBL5185352_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185352_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185352_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185352_p0.sdf

Formula	C₂₂H₂₈N₄O₃
MW	396.49
InChIKey	INHZYTUFRWLULJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	3.7592
PSA	68.74
MR	115.88
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.2522
PM7_Total_Energy_ev	-4708.77766
PM7_Electronic_Energy_ev	-41026.61339
PM7_Dipole_Debye	4.90713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	422.45
PM7_COSMO_Volue_cubic_ang	494.82
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	3.0316433847561775
OPENEYE_Name	~{N}',~{N}'-dimethyl-~{N}-[2-(3,4,5-trimethoxyphenyl)quinazolin-4-yl]propane-1,3-diamine
SMILES	c1ccc2c(c1)c(nc(n2)c3cc(c(c(c3)OC)OC)OC)NCCCN(C)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nc(NCCCN(C)C)c2c(n1)cccc2
InChI	1/C22H28N4O3/c1-26(2)12-8-11-23-22-16-9-6-7-10-17(16)24-21(25-22)15-13-18(27-3)20(29-5)19(14-15)28-4/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,23,24,25)/f/h23H
InChI_3D	1S/C22H28N4O3/c1-26(2)12-8-11-23-22-16-9-6-7-10-17(16)24-21(25-22)15-13-18(27-3)20(29-5)19(14-15)28-4/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,23,24,25)
AuxInfo	1/1/N:15,16,17,18,19,1,2,20,3,4,21,22,5,6,8,7,9,10,11,12,14,13,25,23,24,26,27,28,29/E:(1,2)(3,4)(13,14)(18,19)(27,28)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s8;;;;;;;s20;s20;s9d14;d13s14;s13s21;s15s16s22;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;4.3362,2.5082,0;5.2041,1.0059,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;5.2065,3.0111,0;6.0745,1.5088,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0676,-4.4992,0;6.9337,-2.9992,0;4.3356,4.5082,0;7.8065,1.5042,0;6.9457,4.0142,0;4.3357,-2.499,0;3.4697,-1.999,0;5.2017,-2.9991,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0677,-3.4992,0;5.2033,4.0111,0;6.9392,1.0065,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9027,2.7574,0;5.2036,.5059,0;5.5676,-4.4991,0;6.5676,-4.4992,0;6.0676,-4.9992,0;7.1837,-3.4323,0;6.6838,-2.5662,0;7.3668,-2.7493,0;4.087,4.0744,0;4.5842,4.9421,0;3.9018,4.7568,0;8.0554,1.0705,0;7.5577,1.9379,0;8.2402,1.7531,0;7.4457,4.0143,0;6.4457,4.014,0;6.9455,4.5142,0;4.0857,-2.932,0;4.5857,-2.066,0;3.2197,-2.432,0;3.7197,-1.566,0;4.9517,-3.4321,0;5.4517,-2.5661,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5185352_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185352_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185352_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185352_p0.sdf