CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188584_p0_t1 (2530568)

Formula C₂₇H₄₅N₁₁O₉

MW 667.72

InChIKey GLLXEDALUPILCC-QMRKZUCVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 93

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 8

ONatoms 20

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -4.95

logP -4.0445

PSA 299.98

MR 177.783

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.75979

PM7_Total_Energy_ev -8614.25381

PM7_Electronic_Energy_ev -98908.06755

PM7_Dipole_Debye 28.13675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.448

PM7_LUMO_Energy_ev -5.528

PM7_COSMO_Area_square_ang 563.19

PM7_COSMO_Volue_cubic_ang 771.78

PM7_Electron_Affinity_ev 5.528

PM7_Ionization_Energy_ev 13.448

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -9.488

PM7_Electronigativity_ev 9.488

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 11.366432323232324

OPENEYE_Name (2~{S})-4-[(~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[5-[2-azaniumylidene-5-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-oxo-1,3,5-triazinan-1-yl]pentyl]ammonio]-2-azaniumyl-butanoate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](CCCCCN4C(=[NH2+])NC(=O)N(C4)C5CC(C(O5)CO)O)CCC(C(=O)[O-])[NH3+])O)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)N1CN(CCCCC[N@@H+](C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)[NH3+])C(=[NH2])NC1=O

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)/p+2/fC27H45N11O9/h28,34-35H,29-30H2/q+2

InChI_3D 1S/C27H44N11O9/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,1-10,13,28,30H2,(H,34,45)(H,43,44)(H2,29,31,32)/p+2/t14-,15-,16+,17+,18+,20+,21+,24+/m0/s1

AuxInfo 1/1/N:20,22,21,23,25,24,26,9,18,19,1,2,10,27,11,15,14,17,3,12,13,5,4,16,8,6,7,37,35,36,29,28,30,32,38,33,31,34,47,44,45,46,39,41,40,43,42/E:(43,44)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+N+O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s9;;s12;s11;s12;s13;s9;s15;s14;;s20;s20;;s21;s22;s23;s8s23;d1s4;s1d5;d2s3;s2s4s16;s6s7;s6s10s24;s7s10s17;s5;d6;s27;s18s25s26;s8;d7;d8;s15s16;s14s17;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;s32;s35;s35;s36;s36;s37;s37;s37;s38;s44;s45;s46;s47;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;6.1257,-9.4315,0;7.8228,-9.0702,0;-2.3162,-7.8831,0;9.7875,-6.4263,0;6.6612,-7.7812,0;9.5817,-5.4462,0;1.965,-4.3904,0;2.6343,-3.6455,0;8.5861,-5.3366,0;1.0521,-3.9822,0;2.1348,-2.7774,0;8.919,-6.9218,0;.512,-5.6468,0;6.9237,-4.79,0;3.057,-7.5238,0;4.0082,-7.8325,0;2.1058,-7.2152,0;-1.0564,-7.2405,0;4.9593,-8.1411,0;1.1546,-6.9066,0;-.7478,-6.2894,0;-1.365,-8.1917,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;7.0819,-9.7418,0;5.9105,-8.4497,0;7.6173,-8.0915,0;0,1,0;5.3848,-10.1032,0;-1.6736,-9.1429,0;.2034,-6.598,0;-3.0591,-8.5525,0;8.774,-9.3788,0;-2.5245,-6.905,0;1.1523,-2.9869,0;8.1749,-6.2532,0;9.5888,-3.6962,0;3.3809,-5.4188,0;4.0507,-2.6177,0;5.9738,-4.4776,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;10.2636,-6.2734,0;9.989,-6.8839,0;6.2683,-7.472,0;6.8966,-7.3401,0;10.0791,-5.3955,0;1.7146,-4.8232,0;2.969,-4.017,0;8.6922,-4.848,0;.5628,-3.8795,0;2.5917,-2.5743,0;9.2117,-7.3272,0;.9876,-5.8011,0;.0365,-5.4925,0;6.7675,-5.265,0;7.0799,-4.315,0;2.9027,-7.9994,0;3.2113,-7.0483,0;4.1625,-7.3569,0;3.8539,-8.3081,0;1.9515,-7.6908,0;2.2601,-6.7396,0;-.5808,-7.3948,0;-1.532,-7.0862,0;5.1137,-7.6655,0;4.805,-8.6167,0;1.0003,-7.3822,0;1.3089,-6.431,0;-.5934,-5.8138,0;-1.2234,-6.135,0;-.8894,-8.346,0;7.1867,-10.2307,0;-.433,1.25,0;.433,1.25,0;5.4904,-10.5919,0;4.9088,-9.9503,0;-1.198,-9.2972,0;-2.1492,-8.9886,0;-1.8279,-9.6185,0;.0491,-7.0736,0;10.0229,-3.4479,0;3.8376,-5.2154,0;4.5074,-2.8213,0;5.601,-4.8109,0;

Duplicates CHEMBL5188584_p0_t1;CHEMBL5188584_p7_t0;CHEMBL5188584_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188584_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188584_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188584_p0_t1.sdf

Formula	C₂₇H₄₅N₁₁O₉
MW	667.72
InChIKey	GLLXEDALUPILCC-QMRKZUCVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	93
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	8
ONatoms	20
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-4.95
logP	-4.0445
PSA	299.98
MR	177.783
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.75979
PM7_Total_Energy_ev	-8614.25381
PM7_Electronic_Energy_ev	-98908.06755
PM7_Dipole_Debye	28.13675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.448
PM7_LUMO_Energy_ev	-5.528
PM7_COSMO_Area_square_ang	563.19
PM7_COSMO_Volue_cubic_ang	771.78
PM7_Electron_Affinity_ev	5.528
PM7_Ionization_Energy_ev	13.448
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-9.488
PM7_Electronigativity_ev	9.488
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	11.366432323232324
OPENEYE_Name	(2~{S})-4-[(~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[5-[2-azaniumylidene-5-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-oxo-1,3,5-triazinan-1-yl]pentyl]ammonio]-2-azaniumyl-butanoate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](CCCCCN4C(=[NH2+])NC(=O)N(C4)C5CC(C(O5)CO)O)CCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)N1CN(CCCCC[N@@H+](C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)[NH3+])C(=[NH2])NC1=O
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)/p+2/fC27H45N11O9/h28,34-35H,29-30H2/q+2
InChI_3D	1S/C27H44N11O9/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,1-10,13,28,30H2,(H,34,45)(H,43,44)(H2,29,31,32)/p+2/t14-,15-,16+,17+,18+,20+,21+,24+/m0/s1
AuxInfo	1/1/N:20,22,21,23,25,24,26,9,18,19,1,2,10,27,11,15,14,17,3,12,13,5,4,16,8,6,7,37,35,36,29,28,30,32,38,33,31,34,47,44,45,46,39,41,40,43,42/E:(43,44)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+N+O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s9;;s12;s11;s12;s13;s9;s15;s14;;s20;s20;;s21;s22;s23;s8s23;d1s4;s1d5;d2s3;s2s4s16;s6s7;s6s10s24;s7s10s17;s5;d6;s27;s18s25s26;s8;d7;d8;s15s16;s14s17;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;s32;s35;s35;s36;s36;s37;s37;s37;s38;s44;s45;s46;s47;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;6.1257,-9.4315,0;7.8228,-9.0702,0;-2.3162,-7.8831,0;9.7875,-6.4263,0;6.6612,-7.7812,0;9.5817,-5.4462,0;1.965,-4.3904,0;2.6343,-3.6455,0;8.5861,-5.3366,0;1.0521,-3.9822,0;2.1348,-2.7774,0;8.919,-6.9218,0;.512,-5.6468,0;6.9237,-4.79,0;3.057,-7.5238,0;4.0082,-7.8325,0;2.1058,-7.2152,0;-1.0564,-7.2405,0;4.9593,-8.1411,0;1.1546,-6.9066,0;-.7478,-6.2894,0;-1.365,-8.1917,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;7.0819,-9.7418,0;5.9105,-8.4497,0;7.6173,-8.0915,0;0,1,0;5.3848,-10.1032,0;-1.6736,-9.1429,0;.2034,-6.598,0;-3.0591,-8.5525,0;8.774,-9.3788,0;-2.5245,-6.905,0;1.1523,-2.9869,0;8.1749,-6.2532,0;9.5888,-3.6962,0;3.3809,-5.4188,0;4.0507,-2.6177,0;5.9738,-4.4776,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;10.2636,-6.2734,0;9.989,-6.8839,0;6.2683,-7.472,0;6.8966,-7.3401,0;10.0791,-5.3955,0;1.7146,-4.8232,0;2.969,-4.017,0;8.6922,-4.848,0;.5628,-3.8795,0;2.5917,-2.5743,0;9.2117,-7.3272,0;.9876,-5.8011,0;.0365,-5.4925,0;6.7675,-5.265,0;7.0799,-4.315,0;2.9027,-7.9994,0;3.2113,-7.0483,0;4.1625,-7.3569,0;3.8539,-8.3081,0;1.9515,-7.6908,0;2.2601,-6.7396,0;-.5808,-7.3948,0;-1.532,-7.0862,0;5.1137,-7.6655,0;4.805,-8.6167,0;1.0003,-7.3822,0;1.3089,-6.431,0;-.5934,-5.8138,0;-1.2234,-6.135,0;-.8894,-8.346,0;7.1867,-10.2307,0;-.433,1.25,0;.433,1.25,0;5.4904,-10.5919,0;4.9088,-9.9503,0;-1.198,-9.2972,0;-2.1492,-8.9886,0;-1.8279,-9.6185,0;.0491,-7.0736,0;10.0229,-3.4479,0;3.8376,-5.2154,0;4.5074,-2.8213,0;5.601,-4.8109,0;
Duplicates	CHEMBL5188584_p0_t1;CHEMBL5188584_p7_t0;CHEMBL5188584_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188584_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188584_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188584_p0_t1.sdf