CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188852_p0 (2530861)

Formula C₁₇H₂₇N₇O₅

MW 409.44

InChIKey FGMXGYJIHZKLAI-ZMVKWLATNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

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 -4.6

logP -0.1784

PSA 185.87

MR 102.536

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.54779

PM7_Total_Energy_ev -5231.8302

PM7_Electronic_Energy_ev -45419.19589

PM7_Dipole_Debye 6.70114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 391.44

PM7_COSMO_Volue_cubic_ang 477.52

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.7425831195335277

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-isopropyl-amino]butanoic acid

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CCC(C(=O)O)N)C(C)C)O)O

Canonical_SMILES OC(=O)[C@H](CCN(C(C)C)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N

InChI 1/C17H27N7O5/c1-8(2)23(4-3-9(18)17(27)28)5-10-12(25)13(26)16(29-10)24-7-22-11-14(19)20-6-21-15(11)24/h6-10,12-13,16,25-26H,3-5,18H2,1-2H3,(H,27,28)(H2,19,20,21)/f/h27H,19H2

InChI_3D 1S/C17H27N7O5/c1-8(2)23(4-3-9(18)17(27)28)5-10-12(25)13(26)16(29-10)24-7-22-11-14(19)20-6-21-15(11)24/h6-10,12-13,16,25-26H,3-5,18H2,1-2H3,(H,27,28)(H2,19,20,21)/t9-,10+,12+,13+,16+/m0/s1

AuxInfo 1/1/N:11,12,14,15,13,1,2,17,16,9,3,7,8,5,4,10,6,23,22,19,18,20,24,21,28,29,25,27,26/E:(1,2)(27,28)/F:11,12,14,15,13,1,2,17,16,9,3,7,8,5,4,10,6,23,22,19,18,20,24,21,28,29,27,25,26/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;;s9;;s14;s6s14;s11s12;d1s4;s1d5;d2s3;s2s4s10;s5;s16;s13s15s17;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s23;s23;s27;s28;s29;/rC:-.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;-1.5212,-6.3012,0;-.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;-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;-1.4171,-6.7903,0;-1.6254,-5.8122,0;-2.0103,-6.4054,0;-.8239,-7.1751,0;.1542,-6.9668,0;-.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;-.6473,-5.6039,0;-.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 CHEMBL5188852_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188852_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188852_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188852_p0.sdf

Formula	C₁₇H₂₇N₇O₅
MW	409.44
InChIKey	FGMXGYJIHZKLAI-ZMVKWLATNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
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	-4.6
logP	-0.1784
PSA	185.87
MR	102.536
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.54779
PM7_Total_Energy_ev	-5231.8302
PM7_Electronic_Energy_ev	-45419.19589
PM7_Dipole_Debye	6.70114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	391.44
PM7_COSMO_Volue_cubic_ang	477.52
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.7425831195335277
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-isopropyl-amino]butanoic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CCC(C(=O)O)N)C(C)C)O)O
Canonical_SMILES	OC(=O)[C@H](CCN(C(C)C)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N
InChI	1/C17H27N7O5/c1-8(2)23(4-3-9(18)17(27)28)5-10-12(25)13(26)16(29-10)24-7-22-11-14(19)20-6-21-15(11)24/h6-10,12-13,16,25-26H,3-5,18H2,1-2H3,(H,27,28)(H2,19,20,21)/f/h27H,19H2
InChI_3D	1S/C17H27N7O5/c1-8(2)23(4-3-9(18)17(27)28)5-10-12(25)13(26)16(29-10)24-7-22-11-14(19)20-6-21-15(11)24/h6-10,12-13,16,25-26H,3-5,18H2,1-2H3,(H,27,28)(H2,19,20,21)/t9-,10+,12+,13+,16+/m0/s1
AuxInfo	1/1/N:11,12,14,15,13,1,2,17,16,9,3,7,8,5,4,10,6,23,22,19,18,20,24,21,28,29,25,27,26/E:(1,2)(27,28)/F:11,12,14,15,13,1,2,17,16,9,3,7,8,5,4,10,6,23,22,19,18,20,24,21,28,29,27,25,26/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;;s9;;s14;s6s14;s11s12;d1s4;s1d5;d2s3;s2s4s10;s5;s16;s13s15s17;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s23;s23;s27;s28;s29;/rC:-.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;-1.5212,-6.3012,0;-.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;-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;-1.4171,-6.7903,0;-1.6254,-5.8122,0;-2.0103,-6.4054,0;-.8239,-7.1751,0;.1542,-6.9668,0;-.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;-.6473,-5.6039,0;-.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	CHEMBL5188852_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188852_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188852_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188852_p0.sdf