CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197685_p0 (2540584)

Formula C₂₈H₄₀N₆O₂

MW 492.66

InChIKey JSUWXKUJTDDLQP-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 12

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 4.15

logP 4.2135

PSA 74.78

MR 151.283

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.0633

PM7_Total_Energy_ev -5685.51437

PM7_Electronic_Energy_ev -57040.05328

PM7_Dipole_Debye 2.68511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.142

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 513.5

PM7_COSMO_Volue_cubic_ang 638.22

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 8.142

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -4.398

PM7_Electronigativity_ev 4.398

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 2.5831201923076925

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

SMILES c1ccc(cc1)CCN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCCN(C)C)OC)OC

Canonical_SMILES COc1cc2c(NC3CCN(CC3)CCc3ccccc3)nc(nc2cc1OC)NCCCN(C)C

InChI 1/C28H40N6O2/c1-33(2)15-8-14-29-28-31-24-20-26(36-4)25(35-3)19-23(24)27(32-28)30-22-12-17-34(18-13-22)16-11-21-9-6-5-7-10-21/h5-7,9-10,19-20,22H,8,11-18H2,1-4H3,(H2,29,30,31,32)/f/h29-30H

InChI_3D 1S/C28H40N6O2/c1-33(2)15-8-14-29-28-31-24-20-26(36-4)25(35-3)19-23(24)27(32-28)30-22-12-17-34(18-13-22)16-11-21-9-6-5-7-10-21/h5-7,9-10,19-20,22H,8,11-18H2,1-4H3,(H2,29,30,31,32)

AuxInfo 1/1/N:20,21,22,23,1,2,3,25,4,5,24,15,16,27,28,26,17,18,6,7,9,19,8,10,11,12,13,14,33,32,29,30,34,31,35,36/E:(1,2)(6,7)(9,10)(12,13)(17,18)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;s9;;s24;s25;s25;s10d14;d13s14;s17s18s26;s13s19;s14s27;s20s21s28;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;s32;s33;/rC:6.5263,-8.9693,0;5.5409,-8.7993,0;7.1707,-8.2045,0;5.1962,-7.8551,0;6.826,-7.2602,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.8371,-7.0807,0;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;7.8044,-1.4907,0;8.67,.0095,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.4942,-6.1413,0;6.0717,.5087,0;5.1513,-5.2019,0;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;6.6978,-9.439,0;5.2204,-9.1831,0;7.663,-8.2916,0;4.7035,-7.7701,0;7.1482,-6.8779,0;.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;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;5.0245,-6.3128,0;5.9639,-5.9699,0;5.8219,.0756,0;6.3216,.9418,0;4.6816,-5.3734,0;5.621,-5.0305,0;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 CHEMBL5197685_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197685_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197685_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197685_p0.sdf

Formula	C₂₈H₄₀N₆O₂
MW	492.66
InChIKey	JSUWXKUJTDDLQP-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	12
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	4.15
logP	4.2135
PSA	74.78
MR	151.283
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.0633
PM7_Total_Energy_ev	-5685.51437
PM7_Electronic_Energy_ev	-57040.05328
PM7_Dipole_Debye	2.68511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.142
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	513.5
PM7_COSMO_Volue_cubic_ang	638.22
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	8.142
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-4.398
PM7_Electronigativity_ev	4.398
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	2.5831201923076925
OPENEYE_Name	~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-[1-(2-phenylethyl)-4-piperidyl]quinazoline-2,4-diamine
SMILES	c1ccc(cc1)CCN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCCN(C)C)OC)OC
Canonical_SMILES	COc1cc2c(NC3CCN(CC3)CCc3ccccc3)nc(nc2cc1OC)NCCCN(C)C
InChI	1/C28H40N6O2/c1-33(2)15-8-14-29-28-31-24-20-26(36-4)25(35-3)19-23(24)27(32-28)30-22-12-17-34(18-13-22)16-11-21-9-6-5-7-10-21/h5-7,9-10,19-20,22H,8,11-18H2,1-4H3,(H2,29,30,31,32)/f/h29-30H
InChI_3D	1S/C28H40N6O2/c1-33(2)15-8-14-29-28-31-24-20-26(36-4)25(35-3)19-23(24)27(32-28)30-22-12-17-34(18-13-22)16-11-21-9-6-5-7-10-21/h5-7,9-10,19-20,22H,8,11-18H2,1-4H3,(H2,29,30,31,32)
AuxInfo	1/1/N:20,21,22,23,1,2,3,25,4,5,24,15,16,27,28,26,17,18,6,7,9,19,8,10,11,12,13,14,33,32,29,30,34,31,35,36/E:(1,2)(6,7)(9,10)(12,13)(17,18)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;s9;;s24;s25;s25;s10d14;d13s14;s17s18s26;s13s19;s14s27;s20s21s28;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;s32;s33;/rC:6.5263,-8.9693,0;5.5409,-8.7993,0;7.1707,-8.2045,0;5.1962,-7.8551,0;6.826,-7.2602,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.8371,-7.0807,0;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;7.8044,-1.4907,0;8.67,.0095,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.4942,-6.1413,0;6.0717,.5087,0;5.1513,-5.2019,0;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;6.6978,-9.439,0;5.2204,-9.1831,0;7.663,-8.2916,0;4.7035,-7.7701,0;7.1482,-6.8779,0;.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;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;5.0245,-6.3128,0;5.9639,-5.9699,0;5.8219,.0756,0;6.3216,.9418,0;4.6816,-5.3734,0;5.621,-5.0305,0;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	CHEMBL5197685_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197685_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197685_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197685_p0.sdf