CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189756_p7 (2531872)

Formula C₃₃H₃₉N₆O₂

MW 551.71

InChIKey HKMGDAFUDDXYEO-MVBFCBNENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.81

logP 5.0601

PSA 84.77

MR 170.142

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.61856

PM7_Total_Energy_ev -6279.63883

PM7_Electronic_Energy_ev -69466.32584

PM7_Dipole_Debye 19.33039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.498

PM7_LUMO_Energy_ev -3.149

PM7_COSMO_Area_square_ang 523.09

PM7_COSMO_Volue_cubic_ang 697.23

PM7_Electron_Affinity_ev 3.149

PM7_Ionization_Energy_ev 10.498

PM7_Energy_Gap_ev 7.349

PM7_Global_Hardness_ev 3.6745

PM7_Global_Softness_ev 0.27214587018641995

PM7_Chemical_Potential_ev -6.8235

PM7_Electronigativity_ev 6.8235

PM7_Back_Donation_Energy_ev -0.918625

PM7_Electrophilicity_ev 6.3355765750442234

OPENEYE_Name 3-[[7-benzyloxy-6-methoxy-4-[2-(1-naphthylamino)ethylamino]quinazolin-2-yl]amino]propyl-dimethyl-ammonium

SMILES c1ccc(cc1)COc2cc3c(cc2OC)c(nc(n3)NCCC[NH+](C)C)NCCNc4cccc5c4cccc5

Canonical_SMILES COc1cc2c(NCCNc3cccc4c3cccc4)nc(nc2cc1OCc1ccccc1)NCCC[NH+](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)/p+1/fC33H39N6O2/h35-36,39H/q+1

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)/p+1

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:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/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;7.3044,-1.3569,0;8.6703,-.9905,0;-.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;6.8713,-1.1071,0;7.7375,-1.6068,0;7.0545,-1.79,0;8.4204,-1.4236,0;8.9201,-.5574,0;9.1034,-1.2403,0;-.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;8.054,-.0577,0;

Duplicates CHEMBL5189756_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189756_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189756_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189756_p7.sdf

Formula	C₃₃H₃₉N₆O₂
MW	551.71
InChIKey	HKMGDAFUDDXYEO-MVBFCBNENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.81
logP	5.0601
PSA	84.77
MR	170.142
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.61856
PM7_Total_Energy_ev	-6279.63883
PM7_Electronic_Energy_ev	-69466.32584
PM7_Dipole_Debye	19.33039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.498
PM7_LUMO_Energy_ev	-3.149
PM7_COSMO_Area_square_ang	523.09
PM7_COSMO_Volue_cubic_ang	697.23
PM7_Electron_Affinity_ev	3.149
PM7_Ionization_Energy_ev	10.498
PM7_Energy_Gap_ev	7.349
PM7_Global_Hardness_ev	3.6745
PM7_Global_Softness_ev	0.27214587018641995
PM7_Chemical_Potential_ev	-6.8235
PM7_Electronigativity_ev	6.8235
PM7_Back_Donation_Energy_ev	-0.918625
PM7_Electrophilicity_ev	6.3355765750442234
OPENEYE_Name	3-[[7-benzyloxy-6-methoxy-4-[2-(1-naphthylamino)ethylamino]quinazolin-2-yl]amino]propyl-dimethyl-ammonium
SMILES	c1ccc(cc1)COc2cc3c(cc2OC)c(nc(n3)NCCC[NH+](C)C)NCCNc4cccc5c4cccc5
Canonical_SMILES	COc1cc2c(NCCNc3cccc4c3cccc4)nc(nc2cc1OCc1ccccc1)NCCC[NH+](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)/p+1/fC33H39N6O2/h35-36,39H/q+1
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)/p+1
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:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/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;7.3044,-1.3569,0;8.6703,-.9905,0;-.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;6.8713,-1.1071,0;7.7375,-1.6068,0;7.0545,-1.79,0;8.4204,-1.4236,0;8.9201,-.5574,0;9.1034,-1.2403,0;-.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;8.054,-.0577,0;
Duplicates	CHEMBL5189756_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189756_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189756_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189756_p7.sdf