CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192832_p0 (2535275)

Formula C₂₄H₃₄N₁₀O₉

MW 606.59

InChIKey PLBYMBRPNYRBIZ-XFWZVNFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 19

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -7.45

logP -2.0258

PSA 296.47

MR 145.653

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.09628

PM7_Total_Energy_ev -7925.74456

PM7_Electronic_Energy_ev -86577.25855

PM7_Dipole_Debye 6.39588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 482.53

PM7_COSMO_Volue_cubic_ang 688

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 3.0852023587652884

OPENEYE_Name (2~{S})-2-amino-4-[[4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]methyl-[[(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(Cc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)CCC(C(=O)O)N)O)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CN(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/C24H34N10O9/c25-11(23(39)40)1-2-32(4-10-5-33(24(41)31-19(10)26)15-3-12(36)14(7-35)42-15)6-13-17(37)18(38)22(43-13)34-9-30-16-20(27)28-8-29-21(16)34/h5,8-9,11-15,17-18,22,35-38H,1-4,6-7,25H2,(H,39,40)(H2,26,31,41)(H2,27,28,29)/f/h39H,26-27H2

InChI_3D 1S/C24H34N10O9/c25-11(23(39)40)1-2-32(4-10-5-33(24(41)31-19(10)26)15-3-12(36)14(7-35)42-15)6-13-17(37)18(38)22(43-13)34-9-30-16-20(27)28-8-29-21(16)34/h5,8-9,11-15,17-18,22,35-38H,1-4,6-7,25H2,(H,39,40)(H2,26,31,41)(H2,27,28,29)/t11-,12-,13+,14+,15+,17+,18+,22+/m0/s1

AuxInfo 1/1/N:22,23,11,19,6,20,21,1,2,7,24,12,16,15,18,3,13,14,8,5,4,17,10,9,33,32,31,26,25,27,28,34,30,29,43,40,41,42,36,39,35,38,37/E:(39,40)/F:22,23,11,19,6,20,21,1,2,7,24,12,16,15,18,3,13,14,8,5,4,17,10,9,33,32,31,26,25,27,28,34,30,29,43,40,41,42,39,36,35,38,37/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;;s11;;s13;s12;s13;s14;s11;s7;s16;s15;;s22;s10s22;d1s4;s1d5;d2s3;d8s9;s2s4s17;s6s9s18;s5;s8;s24;s19s20s23;d9;d10;s16s17;s15s18;s10;s12;s13;s14;s21;s1;s2;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.0642,-7.9702,0;-1.7527,-7.0146,0;-2.4232,-6.2727,0;-3.7136,-7.4325,0;2.8812,-9.5694,0;-3.8604,-9.9981,0;-3.1921,-10.744,0;1.965,-4.3904,0;2.6343,-3.6455,0;-2.2752,-10.341,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.3561,-9.1346,0;-.7746,-6.8063,0;.512,-5.6468,0;-1.2963,-10.1364,0;1.5423,-8.0837,0;.8729,-7.3408,0;2.2117,-8.8266,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-3.4021,-6.4769,0;1.8258,-1.8263,0;-3.0462,-8.1839,0;0,1,0;-2.1132,-5.3219,0;1.4689,-9.496,0;.2034,-6.598,0;-4.6925,-7.6367,0;2.5726,-10.5206,0;1.1523,-2.9869,0;-2.3774,-9.3416,0;3.8592,-9.3611,0;-2.3232,-12.263,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.3174,-9.9319,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.7289,-8.3411,0;-4.1962,-10.3686,0;-4.2637,-9.7025,0;-3.5975,-11.0366,0;1.7146,-4.8232,0;2.969,-4.017,0;-2.1226,-10.8171,0;.5628,-3.8795,0;2.5917,-2.5743,0;-3.8123,-8.9299,0;-.8788,-6.3173,0;-.6705,-7.2953,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3986,-9.647,0;-1.194,-10.6259,0;1.9137,-7.749,0;1.1709,-8.4184,0;.5014,-7.6756,0;1.2443,-7.0061,0;2.5832,-8.4919,0;-.433,1.25,0;.433,1.25,0;-2.4474,-4.95,0;-1.624,-5.2184,0;1.573,-9.985,0;.9933,-9.3417,0;4.194,-9.7326,0;-2.5749,-12.695,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.1613,-9.4569,0;

Duplicates CHEMBL5192832_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192832_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192832_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192832_p0.sdf

Formula	C₂₄H₃₄N₁₀O₉
MW	606.59
InChIKey	PLBYMBRPNYRBIZ-XFWZVNFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	19
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-7.45
logP	-2.0258
PSA	296.47
MR	145.653
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.09628
PM7_Total_Energy_ev	-7925.74456
PM7_Electronic_Energy_ev	-86577.25855
PM7_Dipole_Debye	6.39588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	482.53
PM7_COSMO_Volue_cubic_ang	688
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	3.0852023587652884
OPENEYE_Name	(2~{S})-2-amino-4-[[4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]methyl-[[(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(Cc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)CCC(C(=O)O)N)O)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CN(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/C24H34N10O9/c25-11(23(39)40)1-2-32(4-10-5-33(24(41)31-19(10)26)15-3-12(36)14(7-35)42-15)6-13-17(37)18(38)22(43-13)34-9-30-16-20(27)28-8-29-21(16)34/h5,8-9,11-15,17-18,22,35-38H,1-4,6-7,25H2,(H,39,40)(H2,26,31,41)(H2,27,28,29)/f/h39H,26-27H2
InChI_3D	1S/C24H34N10O9/c25-11(23(39)40)1-2-32(4-10-5-33(24(41)31-19(10)26)15-3-12(36)14(7-35)42-15)6-13-17(37)18(38)22(43-13)34-9-30-16-20(27)28-8-29-21(16)34/h5,8-9,11-15,17-18,22,35-38H,1-4,6-7,25H2,(H,39,40)(H2,26,31,41)(H2,27,28,29)/t11-,12-,13+,14+,15+,17+,18+,22+/m0/s1
AuxInfo	1/1/N:22,23,11,19,6,20,21,1,2,7,24,12,16,15,18,3,13,14,8,5,4,17,10,9,33,32,31,26,25,27,28,34,30,29,43,40,41,42,36,39,35,38,37/E:(39,40)/F:22,23,11,19,6,20,21,1,2,7,24,12,16,15,18,3,13,14,8,5,4,17,10,9,33,32,31,26,25,27,28,34,30,29,43,40,41,42,39,36,35,38,37/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;;s11;;s13;s12;s13;s14;s11;s7;s16;s15;;s22;s10s22;d1s4;s1d5;d2s3;d8s9;s2s4s17;s6s9s18;s5;s8;s24;s19s20s23;d9;d10;s16s17;s15s18;s10;s12;s13;s14;s21;s1;s2;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.0642,-7.9702,0;-1.7527,-7.0146,0;-2.4232,-6.2727,0;-3.7136,-7.4325,0;2.8812,-9.5694,0;-3.8604,-9.9981,0;-3.1921,-10.744,0;1.965,-4.3904,0;2.6343,-3.6455,0;-2.2752,-10.341,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.3561,-9.1346,0;-.7746,-6.8063,0;.512,-5.6468,0;-1.2963,-10.1364,0;1.5423,-8.0837,0;.8729,-7.3408,0;2.2117,-8.8266,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-3.4021,-6.4769,0;1.8258,-1.8263,0;-3.0462,-8.1839,0;0,1,0;-2.1132,-5.3219,0;1.4689,-9.496,0;.2034,-6.598,0;-4.6925,-7.6367,0;2.5726,-10.5206,0;1.1523,-2.9869,0;-2.3774,-9.3416,0;3.8592,-9.3611,0;-2.3232,-12.263,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.3174,-9.9319,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.7289,-8.3411,0;-4.1962,-10.3686,0;-4.2637,-9.7025,0;-3.5975,-11.0366,0;1.7146,-4.8232,0;2.969,-4.017,0;-2.1226,-10.8171,0;.5628,-3.8795,0;2.5917,-2.5743,0;-3.8123,-8.9299,0;-.8788,-6.3173,0;-.6705,-7.2953,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3986,-9.647,0;-1.194,-10.6259,0;1.9137,-7.749,0;1.1709,-8.4184,0;.5014,-7.6756,0;1.2443,-7.0061,0;2.5832,-8.4919,0;-.433,1.25,0;.433,1.25,0;-2.4474,-4.95,0;-1.624,-5.2184,0;1.573,-9.985,0;.9933,-9.3417,0;4.194,-9.7326,0;-2.5749,-12.695,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.1613,-9.4569,0;
Duplicates	CHEMBL5192832_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192832_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192832_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192832_p0.sdf