CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189661_p0 (2531759)

Formula C₂₈H₄₀N₆O₂

MW 492.66

InChIKey CCGAMTOZPBKKHP-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.1223

PSA 65.99

MR 151.378

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.52468

PM7_Total_Energy_ev -5685.18696

PM7_Electronic_Energy_ev -58255.33626

PM7_Dipole_Debye 3.09848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.968

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 513.67

PM7_COSMO_Volue_cubic_ang 638.55

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 7.968

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -4.267

PM7_Electronigativity_ev 4.267

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 2.459779654147528

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

SMILES c1ccc(cc1)CN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)N(C)CCCN(C)C)OC)OC

Canonical_SMILES COc1cc2c(NC3CCN(CC3)Cc3ccccc3)nc(nc2cc1OC)N(CCCN(C)C)C

InChI 1/C28H40N6O2/c1-32(2)14-9-15-33(3)28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)29-22-12-16-34(17-13-22)20-21-10-7-6-8-11-21/h6-8,10-11,18-19,22H,9,12-17,20H2,1-5H3,(H,29,30,31)/f/h29H

InChI_3D 1S/C28H40N6O2/c1-32(2)14-9-15-33(3)28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)29-22-12-16-34(17-13-22)20-21-10-7-6-8-11-21/h6-8,10-11,18-19,22H,9,12-17,20H2,1-5H3,(H,29,30,31)

AuxInfo 1/1/N:21,22,20,23,24,1,2,3,26,4,5,15,16,28,27,17,18,6,7,25,9,19,8,10,11,12,13,14,32,29,30,34,33,31,35,36/E:(1,2)(7,8)(10,11)(12,13)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;;s9;;s26;s26;s10d14;d13s14;s17s18s25;s13s19;s14s20s27;s21s22s28;s11s23;s12s24;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/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;4.3391,2.5082,0;8.67,.0095,0;7.8044,-1.4907,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.1513,-5.2019,0;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;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;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;8.4198,.4425,0;8.9201,-.4234,0;9.1029,.2597,0;7.3044,-1.4909,0;8.3044,-1.4906,0;7.8046,-1.9907,0;-.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;6.3216,.9418,0;5.8219,.0756,0;4.9557,.5754,0;5.4554,1.4415,0;7.1878,.4421,0;6.6881,-.4241,0;2.1707,-1.7489,0;

Duplicates CHEMBL5189661_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189661_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189661_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189661_p0.sdf

Formula	C₂₈H₄₀N₆O₂
MW	492.66
InChIKey	CCGAMTOZPBKKHP-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.1223
PSA	65.99
MR	151.378
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.52468
PM7_Total_Energy_ev	-5685.18696
PM7_Electronic_Energy_ev	-58255.33626
PM7_Dipole_Debye	3.09848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.968
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	513.67
PM7_COSMO_Volue_cubic_ang	638.55
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	7.968
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-4.267
PM7_Electronigativity_ev	4.267
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	2.459779654147528
OPENEYE_Name	~{N}4-(1-benzyl-4-piperidyl)-~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}2-methyl-quinazoline-2,4-diamine
SMILES	c1ccc(cc1)CN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)N(C)CCCN(C)C)OC)OC
Canonical_SMILES	COc1cc2c(NC3CCN(CC3)Cc3ccccc3)nc(nc2cc1OC)N(CCCN(C)C)C
InChI	1/C28H40N6O2/c1-32(2)14-9-15-33(3)28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)29-22-12-16-34(17-13-22)20-21-10-7-6-8-11-21/h6-8,10-11,18-19,22H,9,12-17,20H2,1-5H3,(H,29,30,31)/f/h29H
InChI_3D	1S/C28H40N6O2/c1-32(2)14-9-15-33(3)28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)29-22-12-16-34(17-13-22)20-21-10-7-6-8-11-21/h6-8,10-11,18-19,22H,9,12-17,20H2,1-5H3,(H,29,30,31)
AuxInfo	1/1/N:21,22,20,23,24,1,2,3,26,4,5,15,16,28,27,17,18,6,7,25,9,19,8,10,11,12,13,14,32,29,30,34,33,31,35,36/E:(1,2)(7,8)(10,11)(12,13)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;;s9;;s26;s26;s10d14;d13s14;s17s18s25;s13s19;s14s20s27;s21s22s28;s11s23;s12s24;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/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;4.3391,2.5082,0;8.67,.0095,0;7.8044,-1.4907,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.1513,-5.2019,0;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;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;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;8.4198,.4425,0;8.9201,-.4234,0;9.1029,.2597,0;7.3044,-1.4909,0;8.3044,-1.4906,0;7.8046,-1.9907,0;-.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;6.3216,.9418,0;5.8219,.0756,0;4.9557,.5754,0;5.4554,1.4415,0;7.1878,.4421,0;6.6881,-.4241,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5189661_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189661_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189661_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189661_p0.sdf