CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199513_p0 (2542484)

Formula C₂₁H₃₄N₆O₂

MW 402.54

InChIKey SZEBWNUWNIQDCX-PDJAEHLQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.6006

PSA 74.78

MR 121.989

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.31258

PM7_Total_Energy_ev -4744.84649

PM7_Electronic_Energy_ev -43712.29847

PM7_Dipole_Debye 4.98074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.141

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 428.19

PM7_COSMO_Volue_cubic_ang 518.66

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 8.141

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.357

PM7_Electronigativity_ev 4.357

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 2.508383853065539

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

SMILES c1c2c(cc(c1OC)OC)nc(nc2NC3CCN(CC3)C)NCCCN(C)C

Canonical_SMILES COc1cc2nc(NCCCN(C)C)nc(c2cc1OC)NC1CCN(CC1)C

InChI 1/C21H34N6O2/c1-26(2)10-6-9-22-21-24-17-14-19(29-5)18(28-4)13-16(17)20(25-21)23-15-7-11-27(3)12-8-15/h13-15H,6-12H2,1-5H3,(H2,22,23,24,25)/f/h22-23H

InChI_3D 1S/C21H34N6O2/c1-26(2)10-6-9-22-21-24-17-14-19(29-5)18(28-4)13-16(17)20(25-21)23-15-7-11-27(3)12-8-15/h13-15H,6-12H2,1-5H3,(H2,22,23,24,25)

AuxInfo 1/1/N:15,16,14,17,18,19,9,10,20,21,11,12,1,2,13,3,4,5,6,7,8,26,25,22,23,27,24,28,29/E:(1,2)(7,8)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s9;s10;s9s10;;;;;;;s19;s19;s4d8;d7s8;s11s12s14;s7s13;s8s20;s15s16s21;s5s17;s6s18;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;5.1513,-5.2019,0;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;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;5.621,-5.0305,0;4.6816,-5.3734,0;5.3228,-5.6716,0;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;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;2.1707,-1.7489,0;4.3392,2.0082,0;

Duplicates CHEMBL5199513_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199513_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199513_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199513_p0.sdf

Formula	C₂₁H₃₄N₆O₂
MW	402.54
InChIKey	SZEBWNUWNIQDCX-PDJAEHLQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.6006
PSA	74.78
MR	121.989
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.31258
PM7_Total_Energy_ev	-4744.84649
PM7_Electronic_Energy_ev	-43712.29847
PM7_Dipole_Debye	4.98074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.141
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	428.19
PM7_COSMO_Volue_cubic_ang	518.66
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	8.141
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.357
PM7_Electronigativity_ev	4.357
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	2.508383853065539
OPENEYE_Name	~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-(1-methyl-4-piperidyl)quinazoline-2,4-diamine
SMILES	c1c2c(cc(c1OC)OC)nc(nc2NC3CCN(CC3)C)NCCCN(C)C
Canonical_SMILES	COc1cc2nc(NCCCN(C)C)nc(c2cc1OC)NC1CCN(CC1)C
InChI	1/C21H34N6O2/c1-26(2)10-6-9-22-21-24-17-14-19(29-5)18(28-4)13-16(17)20(25-21)23-15-7-11-27(3)12-8-15/h13-15H,6-12H2,1-5H3,(H2,22,23,24,25)/f/h22-23H
InChI_3D	1S/C21H34N6O2/c1-26(2)10-6-9-22-21-24-17-14-19(29-5)18(28-4)13-16(17)20(25-21)23-15-7-11-27(3)12-8-15/h13-15H,6-12H2,1-5H3,(H2,22,23,24,25)
AuxInfo	1/1/N:15,16,14,17,18,19,9,10,20,21,11,12,1,2,13,3,4,5,6,7,8,26,25,22,23,27,24,28,29/E:(1,2)(7,8)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s9;s10;s9s10;;;;;;;s19;s19;s4d8;d7s8;s11s12s14;s7s13;s8s20;s15s16s21;s5s17;s6s18;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;5.1513,-5.2019,0;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;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;5.621,-5.0305,0;4.6816,-5.3734,0;5.3228,-5.6716,0;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;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;2.1707,-1.7489,0;4.3392,2.0082,0;
Duplicates	CHEMBL5199513_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199513_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199513_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199513_p0.sdf