CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192893_p0 (2535340)

Formula C₁₉H₂₇N₇O₅

MW 433.47

InChIKey KWQCJNFPRKGFDP-NUDCRABANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.21

logP -0.175

PSA 185.87

MR 110.35

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.27856

PM7_Total_Energy_ev -5475.98343

PM7_Electronic_Energy_ev -48868.18077

PM7_Dipole_Debye 6.07876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -0.747

PM7_COSMO_Area_square_ang 415.06

PM7_COSMO_Volue_cubic_ang 512.65

PM7_Electron_Affinity_ev 0.747

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.9531575198505373

OPENEYE_Name (2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(1,1-dimethylprop-2-ynyl)amino]butanoic acid

SMILES C#CC(C)(C)N(CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)CCC(C(=O)O)N

Canonical_SMILES C#CC(N(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N)(C)C

InChI 1/C19H27N7O5/c1-4-19(2,3)25(6-5-10(20)18(29)30)7-11-13(27)14(28)17(31-11)26-9-24-12-15(21)22-8-23-16(12)26/h1,8-11,13-14,17,27-28H,5-7,20H2,2-3H3,(H,29,30)(H2,21,22,23)/f/h29H,21H2

InChI_3D 1S/C19H27N7O5/c1-4-19(2,3)25(6-5-10(20)18(29)30)7-11-13(27)14(28)17(31-11)26-9-24-12-15(21)22-8-23-16(12)26/h1,8-11,13-14,17,27-28H,5-7,20H2,2-3H3,(H,29,30)(H2,21,22,23)/t10-,11+,13+,14+,17+/m0/s1

AuxInfo 1/1/N:1,13,14,2,16,17,15,3,4,18,11,5,9,10,7,6,12,8,19,25,24,21,20,22,26,23,30,31,27,29,28/E:(2,3)(29,30)/F:1,13,14,2,16,17,15,3,4,18,11,5,9,10,7,6,12,8,19,25,24,21,20,22,26,23,30,31,29,27,28/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;s5;;;s9;s9;s10;;;s11;;s16;s8s16;s2s13s14;d3s6;s3d7;d4s5;s4s6s12;s7;s18;s15s17s19;d8;s11s12;s8;s9;s10;s1;s3;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s24;s24;s25;s25;s29;s30;s31;/rC:-2.4993,-6.5095,0;-1.5212,-6.3012,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.1126,-8.8561,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7515,-5.1148,0;-.3349,-7.071,0;.7435,-4.9334,0;1.7738,-7.3703,0;1.1043,-6.6275,0;2.4432,-8.1132,0;-.5432,-6.0929,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.7003,-8.7826,0;.4349,-5.8846,0;2.804,-9.8072,0;1.1523,-2.9869,0;4.0907,-8.6477,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.9883,-6.6137,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-1.2405,-5.219,0;-.2625,-5.0107,0;-.8556,-4.6258,0;.1542,-6.9668,0;-.8239,-7.1751,0;-.2307,-7.56,0;1.2191,-5.0877,0;.2679,-4.7791,0;2.1452,-7.0356,0;1.4023,-7.705,0;.7329,-6.9622,0;1.4758,-6.2927,0;2.8146,-7.7785,0;-.433,1.25,0;.433,1.25,0;1.8045,-9.2717,0;1.2247,-8.6283,0;4.4254,-9.0192,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5192893_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192893_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192893_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192893_p0.sdf

Formula	C₁₉H₂₇N₇O₅
MW	433.47
InChIKey	KWQCJNFPRKGFDP-NUDCRABANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.21
logP	-0.175
PSA	185.87
MR	110.35
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.27856
PM7_Total_Energy_ev	-5475.98343
PM7_Electronic_Energy_ev	-48868.18077
PM7_Dipole_Debye	6.07876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-0.747
PM7_COSMO_Area_square_ang	415.06
PM7_COSMO_Volue_cubic_ang	512.65
PM7_Electron_Affinity_ev	0.747
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.9531575198505373
OPENEYE_Name	(2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(1,1-dimethylprop-2-ynyl)amino]butanoic acid
SMILES	C#CC(C)(C)N(CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)CCC(C(=O)O)N
Canonical_SMILES	C#CC(N(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N)(C)C
InChI	1/C19H27N7O5/c1-4-19(2,3)25(6-5-10(20)18(29)30)7-11-13(27)14(28)17(31-11)26-9-24-12-15(21)22-8-23-16(12)26/h1,8-11,13-14,17,27-28H,5-7,20H2,2-3H3,(H,29,30)(H2,21,22,23)/f/h29H,21H2
InChI_3D	1S/C19H27N7O5/c1-4-19(2,3)25(6-5-10(20)18(29)30)7-11-13(27)14(28)17(31-11)26-9-24-12-15(21)22-8-23-16(12)26/h1,8-11,13-14,17,27-28H,5-7,20H2,2-3H3,(H,29,30)(H2,21,22,23)/t10-,11+,13+,14+,17+/m0/s1
AuxInfo	1/1/N:1,13,14,2,16,17,15,3,4,18,11,5,9,10,7,6,12,8,19,25,24,21,20,22,26,23,30,31,27,29,28/E:(2,3)(29,30)/F:1,13,14,2,16,17,15,3,4,18,11,5,9,10,7,6,12,8,19,25,24,21,20,22,26,23,30,31,29,27,28/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;s5;;;s9;s9;s10;;;s11;;s16;s8s16;s2s13s14;d3s6;s3d7;d4s5;s4s6s12;s7;s18;s15s17s19;d8;s11s12;s8;s9;s10;s1;s3;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s24;s24;s25;s25;s29;s30;s31;/rC:-2.4993,-6.5095,0;-1.5212,-6.3012,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.1126,-8.8561,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7515,-5.1148,0;-.3349,-7.071,0;.7435,-4.9334,0;1.7738,-7.3703,0;1.1043,-6.6275,0;2.4432,-8.1132,0;-.5432,-6.0929,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.7003,-8.7826,0;.4349,-5.8846,0;2.804,-9.8072,0;1.1523,-2.9869,0;4.0907,-8.6477,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.9883,-6.6137,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-1.2405,-5.219,0;-.2625,-5.0107,0;-.8556,-4.6258,0;.1542,-6.9668,0;-.8239,-7.1751,0;-.2307,-7.56,0;1.2191,-5.0877,0;.2679,-4.7791,0;2.1452,-7.0356,0;1.4023,-7.705,0;.7329,-6.9622,0;1.4758,-6.2927,0;2.8146,-7.7785,0;-.433,1.25,0;.433,1.25,0;1.8045,-9.2717,0;1.2247,-8.6283,0;4.4254,-9.0192,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5192893_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192893_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192893_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192893_p0.sdf