CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187336_p7 (2529239)

Formula C₂₅H₃₇N₁₀O₉S

MW 653.69

InChIKey VDGACBUPWCSUAZ-ZEIRMQGONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 19

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.32

logP -4.2679

PSA 324.59

MR 159.731

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.212

PM7_Total_Energy_ev -8259.19909

PM7_Electronic_Energy_ev -90023.34737

PM7_Dipole_Debye 8.82195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.116

PM7_LUMO_Energy_ev -3.77

PM7_COSMO_Area_square_ang 534.13

PM7_COSMO_Volue_cubic_ang 715.51

PM7_Electron_Affinity_ev 3.77

PM7_Ionization_Energy_ev 11.116

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -7.443

PM7_Electronigativity_ev 7.443

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 7.541280833106453

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

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](CCC(C(=O)[O-])[NH3+])CCSc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(SCC[N@@H+](C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)[NH3+])c(nc1=O)N

InChI 1/C25H36N10O9S/c26-11(24(40)41)1-2-33(3-4-45-15-7-34(25(42)32-20(15)27)16-5-12(37)14(8-36)43-16)6-13-18(38)19(39)23(44-13)35-10-31-17-21(28)29-9-30-22(17)35/h7,9-14,16,18-19,23,36-39H,1-6,8,26H2,(H,40,41)(H2,27,32,42)(H2,28,29,30)/p+1/fC25H37N10O9S/h26,33H,27-28H2/q+1

InChI_3D 1S/C25H36N10O9S/c26-11(24(40)41)1-2-33(3-4-45-15-7-34(25(42)32-20(15)27)16-5-12(37)14(8-36)43-16)6-13-18(38)19(39)23(44-13)35-10-31-17-21(28)29-9-30-22(17)35/h7,9-14,16,18-19,23,36-39H,1-6,8,26H2,(H,40,41)(H2,27,32,42)(H2,28,29,30)/p+2/t11-,12-,13+,14+,16+,18+,19+,23+/m0/s1

AuxInfo 1/1/N:21,22,23,24,11,19,6,20,1,2,25,12,16,15,7,18,3,13,14,8,5,4,17,10,9,34,33,32,27,26,28,29,35,31,30,44,41,42,43,37,40,36,39,38,45/E:(40,41)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOOOO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;;s11;;s13;s12;s13;s14;s11;s16;s15;;s21;;s23;s10s21;d1s4;s1d5;d2s3;d8s9;s2s4s17;s6s9s18;s5;s8;s25;s19s22s23;d9;d10;s16s17;s15s18;s10;s12;s13;s14;s20;s7s24;s1;s2;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s32;s32;s33;s33;s34;s34;s41;s42;s43;s44;s34;s35;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;6.9799,.5466,0;6.3899,-.2671,0;5.3955,-.1607,0;5.5756,1.565,0;4.3803,-7.3067,0;7.565,3.1916,0;8.5612,3.0892,0;3.2201,-3.9826,0;2.2408,-3.7733,0;8.7741,2.1105,0;3.7188,-3.1159,0;2.1348,-2.7774,0;7.1628,2.2762,0;4.5275,-3.7041,0;9.4912,.5142,0;4.1598,-5.9097,0;4.748,-5.101,0;5.9244,-3.4836,0;6.5126,-2.6749,0;3.5716,-6.7185,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;4.9855,.7514,0;1.8258,-1.8263,0;6.5757,1.4666,0;0,1,0;4.8085,-.9702,0;2.9834,-7.5272,0;5.3362,-4.2923,0;5.1654,2.477,0;5.2941,-6.9004,0;3.0528,-2.3694,0;7.9054,1.6059,0;4.2753,-8.3011,0;10.3009,3.2789,0;2.679,-5.6469,0;.4908,-3.7742,0;9.901,-.3979,0;7.1008,-1.8662,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;7.4771,.4933,0;7.6674,3.681,0;7.0888,3.3442,0;8.5597,3.5892,0;3.677,-4.1857,0;2.1883,-4.2706,0;9.249,2.267,0;4.0543,-2.7452,0;1.6458,-2.8816,0;6.729,2.5249,0;4.2334,-4.1085,0;4.8216,-3.2998,0;9.0352,.3093,0;9.9473,.7191,0;3.7555,-5.6156,0;4.5642,-6.2038,0;5.1524,-5.3951,0;4.3437,-4.8069,0;5.5201,-3.1895,0;6.3288,-3.7777,0;6.917,-2.969,0;6.1083,-2.3808,0;3.1673,-6.4244,0;-.433,1.25,0;.433,1.25,0;4.3112,-.9184,0;5.0122,-1.4268,0;2.5791,-7.2331,0;3.3878,-7.8213,0;10.5025,3.7365,0;2.1899,-5.7507,0;.241,-4.2073,0;9.6085,-.8034,0;2.6893,-7.9315,0;5.7406,-4.5864,0;

Duplicates CHEMBL5187336_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187336_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187336_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187336_p7.sdf

Formula	C₂₅H₃₇N₁₀O₉S
MW	653.69
InChIKey	VDGACBUPWCSUAZ-ZEIRMQGONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	19
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.32
logP	-4.2679
PSA	324.59
MR	159.731
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.212
PM7_Total_Energy_ev	-8259.19909
PM7_Electronic_Energy_ev	-90023.34737
PM7_Dipole_Debye	8.82195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.116
PM7_LUMO_Energy_ev	-3.77
PM7_COSMO_Area_square_ang	534.13
PM7_COSMO_Volue_cubic_ang	715.51
PM7_Electron_Affinity_ev	3.77
PM7_Ionization_Energy_ev	11.116
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-7.443
PM7_Electronigativity_ev	7.443
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	7.541280833106453
OPENEYE_Name	(2~{S})-4-[(~{R})-2-[4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]sulfanylethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]ammonio]-2-azaniumyl-butanoate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](CCC(C(=O)[O-])[NH3+])CCSc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(SCC[N@@H+](C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)[NH3+])c(nc1=O)N
InChI	1/C25H36N10O9S/c26-11(24(40)41)1-2-33(3-4-45-15-7-34(25(42)32-20(15)27)16-5-12(37)14(8-36)43-16)6-13-18(38)19(39)23(44-13)35-10-31-17-21(28)29-9-30-22(17)35/h7,9-14,16,18-19,23,36-39H,1-6,8,26H2,(H,40,41)(H2,27,32,42)(H2,28,29,30)/p+1/fC25H37N10O9S/h26,33H,27-28H2/q+1
InChI_3D	1S/C25H36N10O9S/c26-11(24(40)41)1-2-33(3-4-45-15-7-34(25(42)32-20(15)27)16-5-12(37)14(8-36)43-16)6-13-18(38)19(39)23(44-13)35-10-31-17-21(28)29-9-30-22(17)35/h7,9-14,16,18-19,23,36-39H,1-6,8,26H2,(H,40,41)(H2,27,32,42)(H2,28,29,30)/p+2/t11-,12-,13+,14+,16+,18+,19+,23+/m0/s1
AuxInfo	1/1/N:21,22,23,24,11,19,6,20,1,2,25,12,16,15,7,18,3,13,14,8,5,4,17,10,9,34,33,32,27,26,28,29,35,31,30,44,41,42,43,37,40,36,39,38,45/E:(40,41)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOOOO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;;s11;;s13;s12;s13;s14;s11;s16;s15;;s21;;s23;s10s21;d1s4;s1d5;d2s3;d8s9;s2s4s17;s6s9s18;s5;s8;s25;s19s22s23;d9;d10;s16s17;s15s18;s10;s12;s13;s14;s20;s7s24;s1;s2;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s32;s32;s33;s33;s34;s34;s41;s42;s43;s44;s34;s35;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;6.9799,.5466,0;6.3899,-.2671,0;5.3955,-.1607,0;5.5756,1.565,0;4.3803,-7.3067,0;7.565,3.1916,0;8.5612,3.0892,0;3.2201,-3.9826,0;2.2408,-3.7733,0;8.7741,2.1105,0;3.7188,-3.1159,0;2.1348,-2.7774,0;7.1628,2.2762,0;4.5275,-3.7041,0;9.4912,.5142,0;4.1598,-5.9097,0;4.748,-5.101,0;5.9244,-3.4836,0;6.5126,-2.6749,0;3.5716,-6.7185,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;4.9855,.7514,0;1.8258,-1.8263,0;6.5757,1.4666,0;0,1,0;4.8085,-.9702,0;2.9834,-7.5272,0;5.3362,-4.2923,0;5.1654,2.477,0;5.2941,-6.9004,0;3.0528,-2.3694,0;7.9054,1.6059,0;4.2753,-8.3011,0;10.3009,3.2789,0;2.679,-5.6469,0;.4908,-3.7742,0;9.901,-.3979,0;7.1008,-1.8662,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;7.4771,.4933,0;7.6674,3.681,0;7.0888,3.3442,0;8.5597,3.5892,0;3.677,-4.1857,0;2.1883,-4.2706,0;9.249,2.267,0;4.0543,-2.7452,0;1.6458,-2.8816,0;6.729,2.5249,0;4.2334,-4.1085,0;4.8216,-3.2998,0;9.0352,.3093,0;9.9473,.7191,0;3.7555,-5.6156,0;4.5642,-6.2038,0;5.1524,-5.3951,0;4.3437,-4.8069,0;5.5201,-3.1895,0;6.3288,-3.7777,0;6.917,-2.969,0;6.1083,-2.3808,0;3.1673,-6.4244,0;-.433,1.25,0;.433,1.25,0;4.3112,-.9184,0;5.0122,-1.4268,0;2.5791,-7.2331,0;3.3878,-7.8213,0;10.5025,3.7365,0;2.1899,-5.7507,0;.241,-4.2073,0;9.6085,-.8034,0;2.6893,-7.9315,0;5.7406,-4.5864,0;
Duplicates	CHEMBL5187336_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187336_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187336_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187336_p7.sdf