CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189687_p0 (2531786)

Formula C₂₈H₄₀N₆O₂

MW 492.66

InChIKey LTIMUTHHZPKOSE-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.1223

PSA 65.99

MR 151.378

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.50759

PM7_Total_Energy_ev -5685.00054

PM7_Electronic_Energy_ev -56420.30272

PM7_Dipole_Debye 2.28497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.134

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 539.83

PM7_COSMO_Volue_cubic_ang 630.95

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 8.134

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 2.6779648956356734

OPENEYE_Name ~{N}4-(1-benzyl-4-piperidyl)-~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-methyl-quinazoline-2,4-diamine

SMILES c1ccc(cc1)CN2CCC(CC2)N(c3c4cc(c(cc4nc(n3)NCCCN(C)C)OC)OC)C

Canonical_SMILES COc1cc2c(cc1OC)nc(nc2N(C1CCN(CC1)Cc1ccccc1)C)NCCCN(C)C

InChI 1/C28H40N6O2/c1-32(2)15-9-14-29-28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)33(3)22-12-16-34(17-13-22)20-21-10-7-6-8-11-21/h6-8,10-11,18-19,22H,9,12-17,20H2,1-5H3,(H,29,30,31)/f/h29H

InChI_3D 1S/C28H40N6O2/c1-32(2)15-9-14-29-28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)33(3)22-12-16-34(17-13-22)20-21-10-7-6-8-11-21/h6-8,10-11,18-19,22H,9,12-17,20H2,1-5H3,(H,29,30,31)

AuxInfo 1/1/N:21,22,20,23,24,1,2,3,26,4,5,15,16,27,28,17,18,6,7,25,9,19,8,10,11,12,13,14,32,29,30,34,33,31,35,36/E:(1,2)(7,8)(10,11)(12,13)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;;s9;;s26;s26;s10d14;d13s14;s17s18s25;s14s27;s13s19s20;s21s22s28;s11s23;s12s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:6.1834,-8.7799,0;5.1979,-8.61,0;6.8278,-8.0151,0;4.8533,-7.6657,0;6.4831,-7.0708,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.4941,-6.8913,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1046,-3.2939,0;3.4748,-3.8888,0;5.4493,-4.2382,0;3.8194,-4.8331,0;4.1191,-3.124,0;1.7376,-2.7488,0;7.8044,-1.4907,0;8.67,.0095,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.1513,-5.9519,0;6.0717,.5087,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;4.8084,-5.0126,0;4.3394,1.5082,0;2.6037,-2.2489,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;6.3549,-9.2496,0;4.8774,-8.9937,0;7.3201,-8.1022,0;4.3606,-7.5808,0;6.8053,-6.6885,0;.8677,-.9977,0;.8679,2.0135,0;5.1032,-2.7939,0;5.5969,-3.2062,0;3.0418,-4.1388,0;3.1538,-3.5054,0;5.8816,-3.987,0;5.7725,-4.6197,0;3.8179,-5.3331,0;3.3269,-4.9194,0;4.2893,-2.6539,0;1.9876,-3.1819,0;1.4876,-2.3158,0;1.3046,-2.9988,0;7.3044,-1.4909,0;8.3044,-1.4906,0;7.8046,-1.9907,0;8.9201,-.4234,0;8.4198,.4425,0;9.1029,.2597,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.6816,-6.1234,0;5.621,-5.7805,0;5.8219,.0756,0;6.3216,.9418,0;5.4554,1.4415,0;4.9557,.5754,0;6.6881,-.4241,0;7.1878,.4421,0;4.3392,2.0082,0;

Duplicates CHEMBL5189687_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189687_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189687_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189687_p0.sdf

Formula	C₂₈H₄₀N₆O₂
MW	492.66
InChIKey	LTIMUTHHZPKOSE-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.1223
PSA	65.99
MR	151.378
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.50759
PM7_Total_Energy_ev	-5685.00054
PM7_Electronic_Energy_ev	-56420.30272
PM7_Dipole_Debye	2.28497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.134
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	539.83
PM7_COSMO_Volue_cubic_ang	630.95
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	8.134
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	2.6779648956356734
OPENEYE_Name	~{N}4-(1-benzyl-4-piperidyl)-~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-methyl-quinazoline-2,4-diamine
SMILES	c1ccc(cc1)CN2CCC(CC2)N(c3c4cc(c(cc4nc(n3)NCCCN(C)C)OC)OC)C
Canonical_SMILES	COc1cc2c(cc1OC)nc(nc2N(C1CCN(CC1)Cc1ccccc1)C)NCCCN(C)C
InChI	1/C28H40N6O2/c1-32(2)15-9-14-29-28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)33(3)22-12-16-34(17-13-22)20-21-10-7-6-8-11-21/h6-8,10-11,18-19,22H,9,12-17,20H2,1-5H3,(H,29,30,31)/f/h29H
InChI_3D	1S/C28H40N6O2/c1-32(2)15-9-14-29-28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)33(3)22-12-16-34(17-13-22)20-21-10-7-6-8-11-21/h6-8,10-11,18-19,22H,9,12-17,20H2,1-5H3,(H,29,30,31)
AuxInfo	1/1/N:21,22,20,23,24,1,2,3,26,4,5,15,16,27,28,17,18,6,7,25,9,19,8,10,11,12,13,14,32,29,30,34,33,31,35,36/E:(1,2)(7,8)(10,11)(12,13)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;;s9;;s26;s26;s10d14;d13s14;s17s18s25;s14s27;s13s19s20;s21s22s28;s11s23;s12s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:6.1834,-8.7799,0;5.1979,-8.61,0;6.8278,-8.0151,0;4.8533,-7.6657,0;6.4831,-7.0708,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.4941,-6.8913,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1046,-3.2939,0;3.4748,-3.8888,0;5.4493,-4.2382,0;3.8194,-4.8331,0;4.1191,-3.124,0;1.7376,-2.7488,0;7.8044,-1.4907,0;8.67,.0095,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.1513,-5.9519,0;6.0717,.5087,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;4.8084,-5.0126,0;4.3394,1.5082,0;2.6037,-2.2489,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;6.3549,-9.2496,0;4.8774,-8.9937,0;7.3201,-8.1022,0;4.3606,-7.5808,0;6.8053,-6.6885,0;.8677,-.9977,0;.8679,2.0135,0;5.1032,-2.7939,0;5.5969,-3.2062,0;3.0418,-4.1388,0;3.1538,-3.5054,0;5.8816,-3.987,0;5.7725,-4.6197,0;3.8179,-5.3331,0;3.3269,-4.9194,0;4.2893,-2.6539,0;1.9876,-3.1819,0;1.4876,-2.3158,0;1.3046,-2.9988,0;7.3044,-1.4909,0;8.3044,-1.4906,0;7.8046,-1.9907,0;8.9201,-.4234,0;8.4198,.4425,0;9.1029,.2597,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.6816,-6.1234,0;5.621,-5.7805,0;5.8219,.0756,0;6.3216,.9418,0;5.4554,1.4415,0;4.9557,.5754,0;6.6881,-.4241,0;7.1878,.4421,0;4.3392,2.0082,0;
Duplicates	CHEMBL5189687_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189687_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189687_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189687_p0.sdf