CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186174_p0 (2527999)

Formula C₂₉H₄₂N₆O₂

MW 506.69

InChIKey UBPRBNRVPWGYDA-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 13

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 1

XLogP3 0

XLogP 4.86

logP 4.9512

PSA 74.78

MR 156.09

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.19989

PM7_Total_Energy_ev -5835.31597

PM7_Electronic_Energy_ev -61403.08849

PM7_Dipole_Debye 2.49972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.135

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 508.61

PM7_COSMO_Volue_cubic_ang 662.38

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.135

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 2.571185397757608

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

SMILES c1ccc(cc1)CN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCCN(CC)CC)OC)OC

Canonical_SMILES CCN(CCCNc1nc(NC2CCN(CC2)Cc2ccccc2)c2c(n1)cc(c(c2)OC)OC)CC

InChI 1/C29H42N6O2/c1-5-34(6-2)16-10-15-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-13-17-35(18-14-23)21-22-11-8-7-9-12-22/h7-9,11-12,19-20,23H,5-6,10,13-18,21H2,1-4H3,(H2,30,31,32,33)/f/h30-31H

InChI_3D 1S/C29H42N6O2/c1-5-34(6-2)16-10-15-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-13-17-35(18-14-23)21-22-11-8-7-9-12-22/h7-9,11-12,19-20,23H,5-6,10,13-18,21H2,1-4H3,(H2,30,31,32,33)

AuxInfo 1/1/N:20,21,22,23,26,27,1,2,3,25,4,5,15,16,28,29,17,18,6,7,24,9,19,8,10,11,12,13,14,34,33,30,31,35,32,36,37/E:(1,2)(5,6)(8,9)(11,12)(13,14)(17,18)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;s9;;s20;s21;s25;s25;s10d14;d13s14;s17s18s24;s13s19;s14s28;s26s27s29;s11s22;s12s23;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;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:6.1835,-8.0299,0;5.198,-7.86,0;6.8278,-7.2651,0;4.8534,-6.9157,0;6.4832,-6.3208,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.4942,-6.1413,0;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;9.5358,.5098,0;7.8047,-2.4907,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.1513,-5.2019,0;6.0717,.5087,0;8.67,.0095,0;7.8044,-1.4907,0;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;6.3549,-8.4996,0;4.8775,-8.2437,0;7.3202,-7.3522,0;4.3606,-6.8308,0;6.8054,-5.9385,0;.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;9.2857,.9427,0;9.786,.0769,0;9.9688,.7599,0;8.3047,-2.4906,0;7.3047,-2.4909,0;7.8049,-2.9907,0;-.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,-5.3734,0;5.621,-5.0305,0;5.8219,.0756,0;6.3216,.9418,0;8.9201,-.4234,0;8.4198,.4425,0;7.3044,-1.4909,0;8.3044,-1.4906,0;5.4554,1.4415,0;4.9557,.5754,0;7.1878,.4421,0;6.6881,-.4241,0;2.1707,-1.7489,0;4.3392,2.0082,0;

Duplicates CHEMBL5186174_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186174_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186174_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186174_p0.sdf

Formula	C₂₉H₄₂N₆O₂
MW	506.69
InChIKey	UBPRBNRVPWGYDA-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	13
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	1
XLogP3	0
XLogP	4.86
logP	4.9512
PSA	74.78
MR	156.09
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.19989
PM7_Total_Energy_ev	-5835.31597
PM7_Electronic_Energy_ev	-61403.08849
PM7_Dipole_Debye	2.49972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.135
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	508.61
PM7_COSMO_Volue_cubic_ang	662.38
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.135
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	2.571185397757608
OPENEYE_Name	~{N}4-(1-benzyl-4-piperidyl)-~{N}2-[3-(diethylamino)propyl]-6,7-dimethoxy-quinazoline-2,4-diamine
SMILES	c1ccc(cc1)CN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCCN(CC)CC)OC)OC
Canonical_SMILES	CCN(CCCNc1nc(NC2CCN(CC2)Cc2ccccc2)c2c(n1)cc(c(c2)OC)OC)CC
InChI	1/C29H42N6O2/c1-5-34(6-2)16-10-15-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-13-17-35(18-14-23)21-22-11-8-7-9-12-22/h7-9,11-12,19-20,23H,5-6,10,13-18,21H2,1-4H3,(H2,30,31,32,33)/f/h30-31H
InChI_3D	1S/C29H42N6O2/c1-5-34(6-2)16-10-15-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-13-17-35(18-14-23)21-22-11-8-7-9-12-22/h7-9,11-12,19-20,23H,5-6,10,13-18,21H2,1-4H3,(H2,30,31,32,33)
AuxInfo	1/1/N:20,21,22,23,26,27,1,2,3,25,4,5,15,16,28,29,17,18,6,7,24,9,19,8,10,11,12,13,14,34,33,30,31,35,32,36,37/E:(1,2)(5,6)(8,9)(11,12)(13,14)(17,18)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;s9;;s20;s21;s25;s25;s10d14;d13s14;s17s18s24;s13s19;s14s28;s26s27s29;s11s22;s12s23;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;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:6.1835,-8.0299,0;5.198,-7.86,0;6.8278,-7.2651,0;4.8534,-6.9157,0;6.4832,-6.3208,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.4942,-6.1413,0;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;9.5358,.5098,0;7.8047,-2.4907,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.1513,-5.2019,0;6.0717,.5087,0;8.67,.0095,0;7.8044,-1.4907,0;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;6.3549,-8.4996,0;4.8775,-8.2437,0;7.3202,-7.3522,0;4.3606,-6.8308,0;6.8054,-5.9385,0;.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;9.2857,.9427,0;9.786,.0769,0;9.9688,.7599,0;8.3047,-2.4906,0;7.3047,-2.4909,0;7.8049,-2.9907,0;-.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,-5.3734,0;5.621,-5.0305,0;5.8219,.0756,0;6.3216,.9418,0;8.9201,-.4234,0;8.4198,.4425,0;7.3044,-1.4909,0;8.3044,-1.4906,0;5.4554,1.4415,0;4.9557,.5754,0;7.1878,.4421,0;6.6881,-.4241,0;2.1707,-1.7489,0;4.3392,2.0082,0;
Duplicates	CHEMBL5186174_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186174_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186174_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186174_p0.sdf