CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189756_p0 (2531871)

Formula C₃₃H₃₈N₆O₂

MW 550.7

InChIKey HKMGDAFUDDXYEO-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.81

logP 6.4772

PSA 83.57

MR 168.884

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.68397

PM7_Total_Energy_ev -6271.72683

PM7_Electronic_Energy_ev -68011.86857

PM7_Dipole_Debye 3.98707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.415

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 538.14

PM7_COSMO_Volue_cubic_ang 694.72

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 7.415

PM7_Energy_Gap_ev 6.57

PM7_Global_Hardness_ev 3.285

PM7_Global_Softness_ev 0.30441400304414

PM7_Chemical_Potential_ev -4.13

PM7_Electronigativity_ev 4.13

PM7_Back_Donation_Energy_ev -0.82125

PM7_Electrophilicity_ev 2.596179604261796

OPENEYE_Name 7-benzyloxy-~{N}2-[3-(dimethylamino)propyl]-6-methoxy-~{N}4-[2-(1-naphthylamino)ethyl]quinazoline-2,4-diamine

SMILES c1ccc(cc1)COc2cc3c(cc2OC)c(nc(n3)NCCCN(C)C)NCCNc4cccc5c4cccc5

Canonical_SMILES COc1cc2c(NCCNc3cccc4c3cccc4)nc(nc2cc1OCc1ccccc1)NCCCN(C)C

InChI 1/C33H38N6O2/c1-39(2)20-10-17-36-33-37-29-22-31(41-23-24-11-5-4-6-12-24)30(40-3)21-27(29)32(38-33)35-19-18-34-28-16-9-14-25-13-7-8-15-26(25)28/h4-9,11-16,21-22,34H,10,17-20,23H2,1-3H3,(H2,35,36,37,38)/f/h35-36H

InChI_3D 1S/C33H38N6O2/c1-39(2)20-10-17-36-33-37-29-22-31(41-23-24-11-5-4-6-12-24)30(40-3)21-27(29)32(38-33)35-19-18-34-28-16-9-14-25-13-7-8-15-26(25)28/h4-9,11-16,21-22,34H,10,17-20,23H2,1-3H3,(H2,35,36,37,38)

AuxInfo 1/1/N:25,26,27,1,4,5,2,3,6,29,10,11,7,9,8,12,30,32,33,31,13,14,28,18,15,16,17,20,19,21,22,23,24,36,37,38,34,35,39,40,41/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;;d7s9;d8s15;d13;d10s11;d14s17;d12s16;s13;s14d21;s17;;;;;s18;;s29;s29;;s32;s19d24;d23s24;s20s32;s23s33;s24s30;s25s26s31;s21s27;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;s38;/rC:-4.3347,-.5123,0;7.8067,-5.5047,0;7.8041,-4.499,0;-4.3405,.4877,0;-3.4686,-1.0123,0;4.3319,-5.5116,0;6.9401,-6.0048,0;6.9349,-3.9935,0;5.2042,-6.0104,0;-3.4715,.9928,0;-2.5996,-.5072,0;4.3306,-4.5059,0;.8679,-.4977,0;.8679,1.5135,0;6.0696,-5.5092,0;6.0683,-4.5035,0;1.7371,0,0;-2.5966,.498,0;1.7358,1.0056,0;5.2016,-3.9991,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8044,-1.4907,0;8.67,.0095,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.0717,.5087,0;5.2056,1.0084,0;6.9379,.009,0;4.3357,-2.499,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;5.2017,-2.9991,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;-4.767,-.7636,0;8.24,-5.7542,0;8.2372,-4.2492,0;-4.7746,.7358,0;-3.4679,-1.5123,0;3.8996,-5.7627,0;6.9416,-6.5048,0;6.9336,-3.4935,0;5.2056,-6.5104,0;-3.4744,1.4928,0;-2.1666,-.7572,0;3.897,-4.2569,0;.8677,-.9977,0;.8679,2.0135,0;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;-1.9833,1.4328,0;-1.4808,.5682,0;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;4.5857,-2.066,0;4.0857,-2.932,0;3.2197,-2.432,0;3.7197,-1.566,0;5.6347,-2.7491,0;2.1707,-1.7489,0;4.3392,2.0082,0;

Duplicates CHEMBL5189756_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189756_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189756_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189756_p0.sdf

Formula	C₃₃H₃₈N₆O₂
MW	550.7
InChIKey	HKMGDAFUDDXYEO-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.81
logP	6.4772
PSA	83.57
MR	168.884
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.68397
PM7_Total_Energy_ev	-6271.72683
PM7_Electronic_Energy_ev	-68011.86857
PM7_Dipole_Debye	3.98707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.415
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	538.14
PM7_COSMO_Volue_cubic_ang	694.72
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	7.415
PM7_Energy_Gap_ev	6.57
PM7_Global_Hardness_ev	3.285
PM7_Global_Softness_ev	0.30441400304414
PM7_Chemical_Potential_ev	-4.13
PM7_Electronigativity_ev	4.13
PM7_Back_Donation_Energy_ev	-0.82125
PM7_Electrophilicity_ev	2.596179604261796
OPENEYE_Name	7-benzyloxy-~{N}2-[3-(dimethylamino)propyl]-6-methoxy-~{N}4-[2-(1-naphthylamino)ethyl]quinazoline-2,4-diamine
SMILES	c1ccc(cc1)COc2cc3c(cc2OC)c(nc(n3)NCCCN(C)C)NCCNc4cccc5c4cccc5
Canonical_SMILES	COc1cc2c(NCCNc3cccc4c3cccc4)nc(nc2cc1OCc1ccccc1)NCCCN(C)C
InChI	1/C33H38N6O2/c1-39(2)20-10-17-36-33-37-29-22-31(41-23-24-11-5-4-6-12-24)30(40-3)21-27(29)32(38-33)35-19-18-34-28-16-9-14-25-13-7-8-15-26(25)28/h4-9,11-16,21-22,34H,10,17-20,23H2,1-3H3,(H2,35,36,37,38)/f/h35-36H
InChI_3D	1S/C33H38N6O2/c1-39(2)20-10-17-36-33-37-29-22-31(41-23-24-11-5-4-6-12-24)30(40-3)21-27(29)32(38-33)35-19-18-34-28-16-9-14-25-13-7-8-15-26(25)28/h4-9,11-16,21-22,34H,10,17-20,23H2,1-3H3,(H2,35,36,37,38)
AuxInfo	1/1/N:25,26,27,1,4,5,2,3,6,29,10,11,7,9,8,12,30,32,33,31,13,14,28,18,15,16,17,20,19,21,22,23,24,36,37,38,34,35,39,40,41/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;;d7s9;d8s15;d13;d10s11;d14s17;d12s16;s13;s14d21;s17;;;;;s18;;s29;s29;;s32;s19d24;d23s24;s20s32;s23s33;s24s30;s25s26s31;s21s27;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;s38;/rC:-4.3347,-.5123,0;7.8067,-5.5047,0;7.8041,-4.499,0;-4.3405,.4877,0;-3.4686,-1.0123,0;4.3319,-5.5116,0;6.9401,-6.0048,0;6.9349,-3.9935,0;5.2042,-6.0104,0;-3.4715,.9928,0;-2.5996,-.5072,0;4.3306,-4.5059,0;.8679,-.4977,0;.8679,1.5135,0;6.0696,-5.5092,0;6.0683,-4.5035,0;1.7371,0,0;-2.5966,.498,0;1.7358,1.0056,0;5.2016,-3.9991,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8044,-1.4907,0;8.67,.0095,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.0717,.5087,0;5.2056,1.0084,0;6.9379,.009,0;4.3357,-2.499,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;5.2017,-2.9991,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;-4.767,-.7636,0;8.24,-5.7542,0;8.2372,-4.2492,0;-4.7746,.7358,0;-3.4679,-1.5123,0;3.8996,-5.7627,0;6.9416,-6.5048,0;6.9336,-3.4935,0;5.2056,-6.5104,0;-3.4744,1.4928,0;-2.1666,-.7572,0;3.897,-4.2569,0;.8677,-.9977,0;.8679,2.0135,0;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;-1.9833,1.4328,0;-1.4808,.5682,0;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;4.5857,-2.066,0;4.0857,-2.932,0;3.2197,-2.432,0;3.7197,-1.566,0;5.6347,-2.7491,0;2.1707,-1.7489,0;4.3392,2.0082,0;
Duplicates	CHEMBL5189756_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189756_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189756_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189756_p0.sdf