CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199605_m2_p0 (2542590)

Formula C₃₀H₃₀Br₂N₆O₃

MW 682.41

InChIKey QWNBETRKTYYDAX-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.57

logP 5.8444

PSA 135.51

MR 172.426

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.29181

PM7_Total_Energy_ev -6537.55725

PM7_Electronic_Energy_ev -69610.35793

PM7_Dipole_Debye 3.59881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 543.68

PM7_COSMO_Volue_cubic_ang 693.2

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -5.337

PM7_Electronigativity_ev 5.337

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 3.668671947449768

OPENEYE_Name 1,3-bis(3-aminopropyl)-5,5-bis[(6-bromo-2-quinolyl)methyl]hexahydropyrimidine-2,4,6-trione

SMILES c1cc(nc2c1cc(cc2)Br)CC3(C(=O)N(C(=O)N(C3=O)CCCN)CCCN)Cc4ccc5cc(ccc5n4)Br

Canonical_SMILES NCCCN1C(=O)N(CCCN)C(=O)C(C1=O)(Cc1ccc2c(n1)ccc(c2)Br)Cc1ccc2c(n1)ccc(c2)Br

InChI 1/C30H30Br2N6O3/c31-21-5-9-25-19(15-21)3-7-23(35-25)17-30(18-24-8-4-20-16-22(32)6-10-26(20)36-24)27(39)37(13-1-11-33)29(41)38(28(30)40)14-2-12-34/h3-10,15-16H,1-2,11-14,17-18,33-34H2

InChI_3D 1S/C30H30Br2N6O3/c31-21-5-9-25-19(15-21)3-7-23(35-25)17-30(18-24-8-4-20-16-22(32)6-10-26(20)36-24)27(39)37(13-1-11-33)29(41)38(28(30)40)14-2-12-34/h3-10,15-16H,1-2,11-14,17-18,33-34H2

AuxInfo 1/0/N:25,26,1,2,5,6,7,8,3,4,29,30,27,28,9,10,23,24,11,12,15,16,17,18,13,14,19,20,21,22,40,41,35,36,31,32,33,34,37,38,39/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;d2;;;s1s9;s2s10;s3d11;s4d12;s5d9;s6d10;s7;s8;;;;s19s20;s17s22;s18s22;;;s25;s26;s25;s26;s13d17;s14d18;s19s21s27;s20s21s28;s29;s30;d19;d20;d21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s35;s36;s36;/rC:2.6039,-.5053,0;8.1347,-1.3525,0;.8707,1.5185,0;5.8419,-2.7101,0;0,1.0089,0;6.1935,-3.6557,0;3.4805,-.0073,0;7.7956,-.4031,0;.8707,-.4993,0;7.8294,-3.0586,0;1.7371,0,0;7.4873,-2.119,0;1.7414,1.0089,0;6.4943,-1.9405,0;;7.1872,-3.83,0;3.4848,1.0014,0;6.8028,-.2246,0;6.8641,2.5348,0;5.2357,3.1337,0;6.5688,4.2442,0;5.8737,2.3637,0;4.3535,1.4968,0;6.4649,.7166,0;9.1874,3.8163,0;4.296,5.608,0;8.202,3.6461,0;4.9372,4.8406,0;10.1728,3.9865,0;3.6549,6.3754,0;2.6125,1.5125,0;6.1487,-.9955,0;7.2166,3.4759,0;5.5784,4.0732,0;11.1582,4.1567,0;3.0137,7.1427,0;7.502,1.7646,0;4.2503,2.9635,0;6.9114,5.1837,0;-.8653,-.5013,0;7.5315,-4.7689,0;2.6011,-1.0053,0;8.6267,-1.4416,0;.8707,2.0185,0;5.3494,-2.6237,0;-.4338,1.2576,0;5.8736,-4.04,0;3.9121,-.2597,0;8.1188,-.0216,0;.8712,-.9993,0;8.322,-3.1445,0;4.6012,1.0624,0;4.1058,1.9311,0;6.9355,.8855,0;5.9943,.5477,0;9.2725,3.3236,0;9.1023,4.309,0;4.6797,5.9285,0;3.9123,5.2874,0;8.1169,4.1388,0;8.2871,3.1534,0;4.5535,4.52,0;5.3209,5.1611,0;10.0877,4.4792,0;10.2579,3.4938,0;4.0386,6.6959,0;3.2712,6.0548,0;11.3308,4.626,0;11.4782,3.7726,0;2.5211,7.057,0;3.1857,7.6122,0;

Duplicates CHEMBL5199605_m2_p0;CHEMBL5222628_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199605_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199605_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199605_m2_p0.sdf

Formula	C₃₀H₃₀Br₂N₆O₃
MW	682.41
InChIKey	QWNBETRKTYYDAX-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.57
logP	5.8444
PSA	135.51
MR	172.426
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.29181
PM7_Total_Energy_ev	-6537.55725
PM7_Electronic_Energy_ev	-69610.35793
PM7_Dipole_Debye	3.59881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	543.68
PM7_COSMO_Volue_cubic_ang	693.2
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-5.337
PM7_Electronigativity_ev	5.337
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	3.668671947449768
OPENEYE_Name	1,3-bis(3-aminopropyl)-5,5-bis[(6-bromo-2-quinolyl)methyl]hexahydropyrimidine-2,4,6-trione
SMILES	c1cc(nc2c1cc(cc2)Br)CC3(C(=O)N(C(=O)N(C3=O)CCCN)CCCN)Cc4ccc5cc(ccc5n4)Br
Canonical_SMILES	NCCCN1C(=O)N(CCCN)C(=O)C(C1=O)(Cc1ccc2c(n1)ccc(c2)Br)Cc1ccc2c(n1)ccc(c2)Br
InChI	1/C30H30Br2N6O3/c31-21-5-9-25-19(15-21)3-7-23(35-25)17-30(18-24-8-4-20-16-22(32)6-10-26(20)36-24)27(39)37(13-1-11-33)29(41)38(28(30)40)14-2-12-34/h3-10,15-16H,1-2,11-14,17-18,33-34H2
InChI_3D	1S/C30H30Br2N6O3/c31-21-5-9-25-19(15-21)3-7-23(35-25)17-30(18-24-8-4-20-16-22(32)6-10-26(20)36-24)27(39)37(13-1-11-33)29(41)38(28(30)40)14-2-12-34/h3-10,15-16H,1-2,11-14,17-18,33-34H2
AuxInfo	1/0/N:25,26,1,2,5,6,7,8,3,4,29,30,27,28,9,10,23,24,11,12,15,16,17,18,13,14,19,20,21,22,40,41,35,36,31,32,33,34,37,38,39/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;d2;;;s1s9;s2s10;s3d11;s4d12;s5d9;s6d10;s7;s8;;;;s19s20;s17s22;s18s22;;;s25;s26;s25;s26;s13d17;s14d18;s19s21s27;s20s21s28;s29;s30;d19;d20;d21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s35;s36;s36;/rC:2.6039,-.5053,0;8.1347,-1.3525,0;.8707,1.5185,0;5.8419,-2.7101,0;0,1.0089,0;6.1935,-3.6557,0;3.4805,-.0073,0;7.7956,-.4031,0;.8707,-.4993,0;7.8294,-3.0586,0;1.7371,0,0;7.4873,-2.119,0;1.7414,1.0089,0;6.4943,-1.9405,0;;7.1872,-3.83,0;3.4848,1.0014,0;6.8028,-.2246,0;6.8641,2.5348,0;5.2357,3.1337,0;6.5688,4.2442,0;5.8737,2.3637,0;4.3535,1.4968,0;6.4649,.7166,0;9.1874,3.8163,0;4.296,5.608,0;8.202,3.6461,0;4.9372,4.8406,0;10.1728,3.9865,0;3.6549,6.3754,0;2.6125,1.5125,0;6.1487,-.9955,0;7.2166,3.4759,0;5.5784,4.0732,0;11.1582,4.1567,0;3.0137,7.1427,0;7.502,1.7646,0;4.2503,2.9635,0;6.9114,5.1837,0;-.8653,-.5013,0;7.5315,-4.7689,0;2.6011,-1.0053,0;8.6267,-1.4416,0;.8707,2.0185,0;5.3494,-2.6237,0;-.4338,1.2576,0;5.8736,-4.04,0;3.9121,-.2597,0;8.1188,-.0216,0;.8712,-.9993,0;8.322,-3.1445,0;4.6012,1.0624,0;4.1058,1.9311,0;6.9355,.8855,0;5.9943,.5477,0;9.2725,3.3236,0;9.1023,4.309,0;4.6797,5.9285,0;3.9123,5.2874,0;8.1169,4.1388,0;8.2871,3.1534,0;4.5535,4.52,0;5.3209,5.1611,0;10.0877,4.4792,0;10.2579,3.4938,0;4.0386,6.6959,0;3.2712,6.0548,0;11.3308,4.626,0;11.4782,3.7726,0;2.5211,7.057,0;3.1857,7.6122,0;
Duplicates	CHEMBL5199605_m2_p0;CHEMBL5222628_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199605_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199605_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199605_m2_p0.sdf