CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191531 (2533868)

Formula C₂₆H₄₀Cl₂N₁₀O₄

MW 627.57

InChIKey JRJMSGATOBMXAC-MMUUCWGANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 14

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.08

logP 4.4898

PSA 178.06

MR 162.151

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.77159

PM7_Total_Energy_ev -7310.93887

PM7_Electronic_Energy_ev -79561.6983

PM7_Dipole_Debye 0.31943

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 576.56

PM7_COSMO_Volue_cubic_ang 746.19

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 2.873677646025472

OPENEYE_Name methyl (2~{S})-2-[[4-chloro-6-[[4-[[4-chloro-6-[[(1~{S})-1-methoxycarbonyl-3-methyl-butyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-pentanoate

SMILES c1(nc(nc(n1)Cl)NC(C(=O)OC)CC(C)C)NC2CCC(CC2)Nc3nc(nc(n3)Cl)NC(C(=O)OC)CC(C)C

Canonical_SMILES COC(=O)[C@@H](Nc1nc(N[C@@H]2CC[C@H](CC2)Nc2nc(Cl)nc(n2)N[C@H](C(=O)OC)CC(C)C)nc(n1)Cl)CC(C)C

InChI 1/C26H40Cl2N10O4/c1-13(2)11-17(19(39)41-5)31-25-35-21(27)33-23(37-25)29-15-7-9-16(10-8-15)30-24-34-22(28)36-26(38-24)32-18(12-14(3)4)20(40)42-6/h13-18H,7-12H2,1-6H3,(H2,29,31,33,35,37)(H2,30,32,34,36,38)/f/h29-32H

InChI_3D 1S/C26H40Cl2N10O4/c1-13(2)11-17(19(39)41-5)31-25-35-21(27)33-23(37-25)29-15-7-9-16(10-8-15)30-24-34-22(28)36-26(38-24)32-18(12-14(3)4)20(40)42-6/h13-18H,7-12H2,1-6H3,(H2,29,31,33,35,37)(H2,30,32,34,36,38)/t15-,16-,17-,18-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,20,9,11,10,12,21,22,25,26,13,14,23,24,7,8,5,6,1,2,3,4,41,42,33,34,35,36,29,30,31,32,27,28,37,38,39,40/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)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)/gE:(1,2)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s9s11;s10s12;;;;;;;;;s7s21;s8s22;s15s16s21;s17s18s22;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s1s13;s2s14;s3s23;s4s24;d7;d8;s7s19;s8s20;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s33;s34;s35;s36;/rC:;1.2707,5.2976,0;.8675,-1.5027,0;3.0059,5.3026,0;1.735,0,0;2.1338,6.8027,0;1.2335,-3.8687,0;5.2404,4.4432,0;-1.2211,3.1848,0;-.578,3.9574,0;.1124,2.0748,0;.7555,2.8473,0;-.8727,2.2474,0;.4136,3.7925,0;3.5996,-1.7706,0;3.9656,-3.1367,0;5.9645,7.1773,0;7.3316,6.8153,0;-.2665,-4.7348,0;5.2455,2.7111,0;2.2335,-2.1367,0;5.6025,5.8103,0;1.7335,-3.0027,0;4.7379,5.3077,0;3.0996,-2.6367,0;6.467,6.3128,0;0,-1.0052,0;2.1427,4.7976,0;.8675,.5077,0;1.2619,6.3027,0;1.735,-1.0052,0;3.0058,6.3027,0;-.8675,.4974,0;.4077,4.7925,0;.8675,-2.5027,0;3.8733,4.8052,0;1.7335,-4.7348,0;6.2404,4.4461,0;.2335,-3.8687,0;4.743,3.5757,0;2.6025,.4974,0;2.1338,7.8027,0;-1.6526,2.9323,0;-1.5444,3.5663,0;-1.0125,4.2048,0;-.4107,4.4285,0;.5461,1.8261,0;-.0577,1.6046,0;1.1885,3.0973,0;1.0776,2.4649,0;-1.3646,2.1582,0;.9058,3.8803,0;4.0326,-2.0206,0;3.8496,-1.3376,0;3.1665,-1.5206,0;4.2156,-2.7037,0;3.7156,-3.5697,0;4.3986,-3.3867,0;6.3967,7.4286,0;5.5322,6.9261,0;5.7132,7.6096,0;7.5828,6.3831,0;7.0803,7.2476,0;7.7638,7.0666,0;-.6995,-4.4848,0;.1665,-4.9848,0;-.5165,-5.1678,0;5.6778,2.9624,0;4.8132,2.4598,0;5.4968,2.2788,0;1.8005,-1.8867,0;2.4835,-1.7037,0;5.8537,5.378,0;5.3512,6.2425,0;2.1665,-3.2527,0;4.4866,5.74,0;2.8496,-3.0697,0;6.7183,5.8805,0;-1.2998,.2462,0;-.0268,5.04,0;.4345,-2.7527,0;3.8748,4.3052,0;

Duplicates CHEMBL5191531

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191531.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191531.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191531.sdf

Formula	C₂₆H₄₀Cl₂N₁₀O₄
MW	627.57
InChIKey	JRJMSGATOBMXAC-MMUUCWGANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	14
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.08
logP	4.4898
PSA	178.06
MR	162.151
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.77159
PM7_Total_Energy_ev	-7310.93887
PM7_Electronic_Energy_ev	-79561.6983
PM7_Dipole_Debye	0.31943
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	576.56
PM7_COSMO_Volue_cubic_ang	746.19
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	2.873677646025472
OPENEYE_Name	methyl (2~{S})-2-[[4-chloro-6-[[4-[[4-chloro-6-[[(1~{S})-1-methoxycarbonyl-3-methyl-butyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-pentanoate
SMILES	c1(nc(nc(n1)Cl)NC(C(=O)OC)CC(C)C)NC2CCC(CC2)Nc3nc(nc(n3)Cl)NC(C(=O)OC)CC(C)C
Canonical_SMILES	COC(=O)[C@@H](Nc1nc(N[C@@H]2CC[C@H](CC2)Nc2nc(Cl)nc(n2)N[C@H](C(=O)OC)CC(C)C)nc(n1)Cl)CC(C)C
InChI	1/C26H40Cl2N10O4/c1-13(2)11-17(19(39)41-5)31-25-35-21(27)33-23(37-25)29-15-7-9-16(10-8-15)30-24-34-22(28)36-26(38-24)32-18(12-14(3)4)20(40)42-6/h13-18H,7-12H2,1-6H3,(H2,29,31,33,35,37)(H2,30,32,34,36,38)/f/h29-32H
InChI_3D	1S/C26H40Cl2N10O4/c1-13(2)11-17(19(39)41-5)31-25-35-21(27)33-23(37-25)29-15-7-9-16(10-8-15)30-24-34-22(28)36-26(38-24)32-18(12-14(3)4)20(40)42-6/h13-18H,7-12H2,1-6H3,(H2,29,31,33,35,37)(H2,30,32,34,36,38)/t15-,16-,17-,18-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,20,9,11,10,12,21,22,25,26,13,14,23,24,7,8,5,6,1,2,3,4,41,42,33,34,35,36,29,30,31,32,27,28,37,38,39,40/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)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)/gE:(1,2)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s9s11;s10s12;;;;;;;;;s7s21;s8s22;s15s16s21;s17s18s22;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s1s13;s2s14;s3s23;s4s24;d7;d8;s7s19;s8s20;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s33;s34;s35;s36;/rC:;1.2707,5.2976,0;.8675,-1.5027,0;3.0059,5.3026,0;1.735,0,0;2.1338,6.8027,0;1.2335,-3.8687,0;5.2404,4.4432,0;-1.2211,3.1848,0;-.578,3.9574,0;.1124,2.0748,0;.7555,2.8473,0;-.8727,2.2474,0;.4136,3.7925,0;3.5996,-1.7706,0;3.9656,-3.1367,0;5.9645,7.1773,0;7.3316,6.8153,0;-.2665,-4.7348,0;5.2455,2.7111,0;2.2335,-2.1367,0;5.6025,5.8103,0;1.7335,-3.0027,0;4.7379,5.3077,0;3.0996,-2.6367,0;6.467,6.3128,0;0,-1.0052,0;2.1427,4.7976,0;.8675,.5077,0;1.2619,6.3027,0;1.735,-1.0052,0;3.0058,6.3027,0;-.8675,.4974,0;.4077,4.7925,0;.8675,-2.5027,0;3.8733,4.8052,0;1.7335,-4.7348,0;6.2404,4.4461,0;.2335,-3.8687,0;4.743,3.5757,0;2.6025,.4974,0;2.1338,7.8027,0;-1.6526,2.9323,0;-1.5444,3.5663,0;-1.0125,4.2048,0;-.4107,4.4285,0;.5461,1.8261,0;-.0577,1.6046,0;1.1885,3.0973,0;1.0776,2.4649,0;-1.3646,2.1582,0;.9058,3.8803,0;4.0326,-2.0206,0;3.8496,-1.3376,0;3.1665,-1.5206,0;4.2156,-2.7037,0;3.7156,-3.5697,0;4.3986,-3.3867,0;6.3967,7.4286,0;5.5322,6.9261,0;5.7132,7.6096,0;7.5828,6.3831,0;7.0803,7.2476,0;7.7638,7.0666,0;-.6995,-4.4848,0;.1665,-4.9848,0;-.5165,-5.1678,0;5.6778,2.9624,0;4.8132,2.4598,0;5.4968,2.2788,0;1.8005,-1.8867,0;2.4835,-1.7037,0;5.8537,5.378,0;5.3512,6.2425,0;2.1665,-3.2527,0;4.4866,5.74,0;2.8496,-3.0697,0;6.7183,5.8805,0;-1.2998,.2462,0;-.0268,5.04,0;.4345,-2.7527,0;3.8748,4.3052,0;
Duplicates	CHEMBL5191531
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191531.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191531.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191531.sdf