CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191114_p0 (2533397)

Formula C₂₄H₃₄N₆O₂

MW 438.57

InChIKey PIBPGIZBVJIBSO-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.1437

PSA 83.57

MR 131.698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.26077

PM7_Total_Energy_ev -5113.07294

PM7_Electronic_Energy_ev -47628.5975

PM7_Dipole_Debye 2.44074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.11

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 461.98

PM7_COSMO_Volue_cubic_ang 557.6

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 8.11

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 2.6176791593577113

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

SMILES c1ccc(cc1)NCCCNc2c3cc(c(cc3nc(n2)NCCCN(C)C)OC)OC

Canonical_SMILES COc1cc2c(NCCCNc3ccccc3)nc(nc2cc1OC)NCCCN(C)C

InChI 1/C24H34N6O2/c1-30(2)15-9-14-27-24-28-20-17-22(32-4)21(31-3)16-19(20)23(29-24)26-13-8-12-25-18-10-6-5-7-11-18/h5-7,10-11,16-17,25H,8-9,12-15H2,1-4H3,(H2,26,27,28,29)/f/h26-27H

InChI_3D 1S/C24H34N6O2/c1-30(2)15-9-14-27-24-28-20-17-22(32-4)21(31-3)16-19(20)23(29-24)26-13-8-12-25-18-10-6-5-7-11-18/h5-7,10-11,16-17,25H,8-9,12-15H2,1-4H3,(H2,26,27,28,29)

AuxInfo 1/1/N:15,16,17,18,1,2,3,19,20,4,5,21,22,23,24,6,7,10,8,9,11,12,13,14,27,28,29,25,26,30,31,32/E:(1,2)(6,7)(10,11)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;;;;;;;;s19;s19;s20;s20;s9d14;d13s14;s10s21;s13s22;s14s23;s15s16s24;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;/rC:6.0674,-6.5096,0;5.2,-6.012,0;6.935,-6.0121,0;5.2001,-5.0068,0;6.9351,-5.0069,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;6.0676,-4.4992,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8044,-1.4907,0;8.67,.0095,0;-.8638,-1.5013,0;-1.732,1.0005,0;4.3357,-2.499,0;6.0717,.5087,0;5.2017,-2.9991,0;3.4697,-1.999,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;6.0677,-3.4992,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;6.0674,-7.0096,0;4.7673,-6.2626,0;7.3676,-6.2628,0;4.7663,-4.758,0;7.3688,-4.7582,0;.8677,-.9977,0;.8679,2.0135,0;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;4.0857,-2.932,0;4.5857,-2.066,0;5.8219,.0756,0;6.3216,.9418,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;5.4554,1.4415,0;4.9557,.5754,0;6.6881,-.4241,0;7.1878,.4421,0;6.5007,-3.2492,0;2.1707,-1.7489,0;4.3392,2.0082,0;

Duplicates CHEMBL5191114_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191114_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191114_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191114_p0.sdf

Formula	C₂₄H₃₄N₆O₂
MW	438.57
InChIKey	PIBPGIZBVJIBSO-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.1437
PSA	83.57
MR	131.698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.26077
PM7_Total_Energy_ev	-5113.07294
PM7_Electronic_Energy_ev	-47628.5975
PM7_Dipole_Debye	2.44074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.11
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	461.98
PM7_COSMO_Volue_cubic_ang	557.6
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	8.11
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	2.6176791593577113
OPENEYE_Name	~{N}4-(3-anilinopropyl)-~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-quinazoline-2,4-diamine
SMILES	c1ccc(cc1)NCCCNc2c3cc(c(cc3nc(n2)NCCCN(C)C)OC)OC
Canonical_SMILES	COc1cc2c(NCCCNc3ccccc3)nc(nc2cc1OC)NCCCN(C)C
InChI	1/C24H34N6O2/c1-30(2)15-9-14-27-24-28-20-17-22(32-4)21(31-3)16-19(20)23(29-24)26-13-8-12-25-18-10-6-5-7-11-18/h5-7,10-11,16-17,25H,8-9,12-15H2,1-4H3,(H2,26,27,28,29)/f/h26-27H
InChI_3D	1S/C24H34N6O2/c1-30(2)15-9-14-27-24-28-20-17-22(32-4)21(31-3)16-19(20)23(29-24)26-13-8-12-25-18-10-6-5-7-11-18/h5-7,10-11,16-17,25H,8-9,12-15H2,1-4H3,(H2,26,27,28,29)
AuxInfo	1/1/N:15,16,17,18,1,2,3,19,20,4,5,21,22,23,24,6,7,10,8,9,11,12,13,14,27,28,29,25,26,30,31,32/E:(1,2)(6,7)(10,11)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;;;;;;;;s19;s19;s20;s20;s9d14;d13s14;s10s21;s13s22;s14s23;s15s16s24;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;/rC:6.0674,-6.5096,0;5.2,-6.012,0;6.935,-6.0121,0;5.2001,-5.0068,0;6.9351,-5.0069,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;6.0676,-4.4992,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8044,-1.4907,0;8.67,.0095,0;-.8638,-1.5013,0;-1.732,1.0005,0;4.3357,-2.499,0;6.0717,.5087,0;5.2017,-2.9991,0;3.4697,-1.999,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;6.0677,-3.4992,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;6.0674,-7.0096,0;4.7673,-6.2626,0;7.3676,-6.2628,0;4.7663,-4.758,0;7.3688,-4.7582,0;.8677,-.9977,0;.8679,2.0135,0;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;4.0857,-2.932,0;4.5857,-2.066,0;5.8219,.0756,0;6.3216,.9418,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;5.4554,1.4415,0;4.9557,.5754,0;6.6881,-.4241,0;7.1878,.4421,0;6.5007,-3.2492,0;2.1707,-1.7489,0;4.3392,2.0082,0;
Duplicates	CHEMBL5191114_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191114_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191114_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191114_p0.sdf