CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188584_p0_t0 (2530567)

Formula C₂₇H₄₃N₁₁O₉

MW 665.71

InChIKey GLLXEDALUPILCC-LGLTZIAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 8

ONatoms 20

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -6.5

logP -1.9268

PSA 297.49

MR 173.716

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.87184

PM7_Total_Energy_ev -8601.69282

PM7_Electronic_Energy_ev -94009.00127

PM7_Dipole_Debye 6.19288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 595.26

PM7_COSMO_Volue_cubic_ang 777.8

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 2.8823693473193472

OPENEYE_Name (2~{S})-2-amino-4-[5-[6-amino-3-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-oxo-2~{H}-1,3,5-triazin-1-yl]pentyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]amino]butanoic acid

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CCCCCN4C(=NC(=O)N(C4)C5CC(C(O5)CO)O)N)CCC(C(=O)O)N)O)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)N1CN(CCCCCN(C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)N)C(=NC1=O)N

InChI 1/C27H43N11O9/c28-14(25(43)44)4-7-35(9-16-20(41)21(42)24(47-16)37-12-33-19-22(29)31-11-32-23(19)37)5-2-1-3-6-36-13-38(27(45)34-26(36)30)18-8-15(40)17(10-39)46-18/h11-12,14-18,20-21,24,39-42H,1-10,13,28H2,(H,43,44)(H2,29,31,32)(H2,30,34,45)/f/h43H,29-30H2

InChI_3D 1S/C27H43N11O9/c28-14(25(43)44)4-7-35(9-16-20(41)21(42)24(47-16)37-12-33-19-22(29)31-11-32-23(19)37)5-2-1-3-6-36-13-38(27(45)34-26(36)30)18-8-15(40)17(10-39)46-18/h11-12,14-18,20-21,24,39-42H,1-10,13,28H2,(H,43,44)(H2,29,31,32)(H2,30,34,45)/t14-,15-,16+,17+,18+,20+,21+,24+/m0/s1

AuxInfo 1/1/N:20,22,21,23,25,24,26,9,18,19,1,2,10,27,11,15,14,17,3,12,13,5,4,16,8,6,7,37,35,36,29,28,30,31,38,33,32,34,47,44,45,46,40,43,39,42,41/E:(43,44)/F:20,22,21,23,25,24,26,9,18,19,1,2,10,27,11,15,14,17,3,12,13,5,4,16,8,6,7,37,35,36,29,28,30,31,38,33,32,34,47,44,45,46,43,40,39,42,41/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s9;;s12;s11;s12;s13;s9;s15;s14;;s20;s20;;s21;s22;s23;s8s23;d1s4;s1d5;d2s3;d6s7;s2s4s16;s6s10s24;s7s10s17;s5;s6;s27;s18s25s26;d7;d8;s15s16;s14s17;s8;s11;s12;s13;s19;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s35;s35;s36;s36;s37;s37;s43;s44;s45;s46;s47;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.9155,-12.0131,0;5.5659,-12.5486,0;-3.7088,-7.4312,0;8.5893,-11.2413,0;5.2044,-10.8516,0;8.9012,-10.2896,0;1.965,-4.3904,0;2.6343,-3.6455,0;8.0938,-9.697,0;1.0521,-3.9822,0;2.1348,-2.7774,0;7.5894,-11.2362,0;.512,-5.6468,0;6.9274,-8.3923,0;2.2117,-8.8266,0;2.8812,-9.5694,0;1.5423,-8.0837,0;-1.7527,-7.0146,0;3.5506,-10.3123,0;.8729,-7.3408,0;-.7746,-6.8063,0;-2.7308,-7.2229,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;4.5884,-12.7598,0;1.8258,-1.8263,0;4.2201,-11.0552,0;5.8773,-11.5983,0;0,1,0;2.9381,-12.2243,0;-2.9391,-6.2449,0;.2034,-6.598,0;6.2353,-13.2915,0;-4.3783,-6.6884,0;1.1523,-2.9869,0;7.2793,-10.2851,0;-4.0174,-8.3824,0;9.7823,-8.7776,0;3.3809,-5.4188,0;4.0507,-2.6177,0;6.2609,-7.6468,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;9.0781,-11.3469,0;8.535,-11.7384,0;5.0187,-10.3873,0;5.6288,-10.5873,0;9.3573,-10.4945,0;1.7146,-4.8232,0;2.969,-4.017,0;8.4299,-9.3268,0;.5628,-3.8795,0;2.5917,-2.5743,0;7.6402,-11.7337,0;.9876,-5.8011,0;.0365,-5.4925,0;6.5546,-8.7256,0;7.3001,-8.0591,0;1.8403,-9.1613,0;2.5832,-8.4919,0;3.2526,-9.2347,0;2.5097,-9.9042,0;1.1709,-8.4184,0;1.9137,-7.749,0;-1.6485,-7.5036,0;-1.8569,-6.5256,0;3.9221,-9.9776,0;3.1792,-10.647,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-2.6266,-7.712,0;-.433,1.25,0;.433,1.25,0;2.6022,-11.8538,0;2.7851,-12.7003,0;-3.4147,-6.0906,0;-2.5676,-5.9101,0;-4.5065,-8.4866,0;10.2823,-8.7797,0;3.3287,-5.9161,0;4.5074,-2.8213,0;5.7714,-7.7491,0;

Duplicates CHEMBL5188584_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188584_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188584_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188584_p0_t0.sdf

Formula	C₂₇H₄₃N₁₁O₉
MW	665.71
InChIKey	GLLXEDALUPILCC-LGLTZIAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	8
ONatoms	20
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-6.5
logP	-1.9268
PSA	297.49
MR	173.716
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.87184
PM7_Total_Energy_ev	-8601.69282
PM7_Electronic_Energy_ev	-94009.00127
PM7_Dipole_Debye	6.19288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	595.26
PM7_COSMO_Volue_cubic_ang	777.8
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	2.8823693473193472
OPENEYE_Name	(2~{S})-2-amino-4-[5-[6-amino-3-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-oxo-2~{H}-1,3,5-triazin-1-yl]pentyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]amino]butanoic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CCCCCN4C(=NC(=O)N(C4)C5CC(C(O5)CO)O)N)CCC(C(=O)O)N)O)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)N1CN(CCCCCN(C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)N)C(=NC1=O)N
InChI	1/C27H43N11O9/c28-14(25(43)44)4-7-35(9-16-20(41)21(42)24(47-16)37-12-33-19-22(29)31-11-32-23(19)37)5-2-1-3-6-36-13-38(27(45)34-26(36)30)18-8-15(40)17(10-39)46-18/h11-12,14-18,20-21,24,39-42H,1-10,13,28H2,(H,43,44)(H2,29,31,32)(H2,30,34,45)/f/h43H,29-30H2
InChI_3D	1S/C27H43N11O9/c28-14(25(43)44)4-7-35(9-16-20(41)21(42)24(47-16)37-12-33-19-22(29)31-11-32-23(19)37)5-2-1-3-6-36-13-38(27(45)34-26(36)30)18-8-15(40)17(10-39)46-18/h11-12,14-18,20-21,24,39-42H,1-10,13,28H2,(H,43,44)(H2,29,31,32)(H2,30,34,45)/t14-,15-,16+,17+,18+,20+,21+,24+/m0/s1
AuxInfo	1/1/N:20,22,21,23,25,24,26,9,18,19,1,2,10,27,11,15,14,17,3,12,13,5,4,16,8,6,7,37,35,36,29,28,30,31,38,33,32,34,47,44,45,46,40,43,39,42,41/E:(43,44)/F:20,22,21,23,25,24,26,9,18,19,1,2,10,27,11,15,14,17,3,12,13,5,4,16,8,6,7,37,35,36,29,28,30,31,38,33,32,34,47,44,45,46,43,40,39,42,41/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s9;;s12;s11;s12;s13;s9;s15;s14;;s20;s20;;s21;s22;s23;s8s23;d1s4;s1d5;d2s3;d6s7;s2s4s16;s6s10s24;s7s10s17;s5;s6;s27;s18s25s26;d7;d8;s15s16;s14s17;s8;s11;s12;s13;s19;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s35;s35;s36;s36;s37;s37;s43;s44;s45;s46;s47;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.9155,-12.0131,0;5.5659,-12.5486,0;-3.7088,-7.4312,0;8.5893,-11.2413,0;5.2044,-10.8516,0;8.9012,-10.2896,0;1.965,-4.3904,0;2.6343,-3.6455,0;8.0938,-9.697,0;1.0521,-3.9822,0;2.1348,-2.7774,0;7.5894,-11.2362,0;.512,-5.6468,0;6.9274,-8.3923,0;2.2117,-8.8266,0;2.8812,-9.5694,0;1.5423,-8.0837,0;-1.7527,-7.0146,0;3.5506,-10.3123,0;.8729,-7.3408,0;-.7746,-6.8063,0;-2.7308,-7.2229,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;4.5884,-12.7598,0;1.8258,-1.8263,0;4.2201,-11.0552,0;5.8773,-11.5983,0;0,1,0;2.9381,-12.2243,0;-2.9391,-6.2449,0;.2034,-6.598,0;6.2353,-13.2915,0;-4.3783,-6.6884,0;1.1523,-2.9869,0;7.2793,-10.2851,0;-4.0174,-8.3824,0;9.7823,-8.7776,0;3.3809,-5.4188,0;4.0507,-2.6177,0;6.2609,-7.6468,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;9.0781,-11.3469,0;8.535,-11.7384,0;5.0187,-10.3873,0;5.6288,-10.5873,0;9.3573,-10.4945,0;1.7146,-4.8232,0;2.969,-4.017,0;8.4299,-9.3268,0;.5628,-3.8795,0;2.5917,-2.5743,0;7.6402,-11.7337,0;.9876,-5.8011,0;.0365,-5.4925,0;6.5546,-8.7256,0;7.3001,-8.0591,0;1.8403,-9.1613,0;2.5832,-8.4919,0;3.2526,-9.2347,0;2.5097,-9.9042,0;1.1709,-8.4184,0;1.9137,-7.749,0;-1.6485,-7.5036,0;-1.8569,-6.5256,0;3.9221,-9.9776,0;3.1792,-10.647,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-2.6266,-7.712,0;-.433,1.25,0;.433,1.25,0;2.6022,-11.8538,0;2.7851,-12.7003,0;-3.4147,-6.0906,0;-2.5676,-5.9101,0;-4.5065,-8.4866,0;10.2823,-8.7797,0;3.3287,-5.9161,0;4.5074,-2.8213,0;5.7714,-7.7491,0;
Duplicates	CHEMBL5188584_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188584_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188584_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188584_p0_t0.sdf