CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188388_p0 (2530363)

Formula C₂₄H₂₈N₈O₅

MW 508.54

InChIKey HPVNMCUVZSCHKE-GEFRJESXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.81

logP 1.1616

PSA 198.76

MR 132.71

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.49826

PM7_Total_Energy_ev -6290.15785

PM7_Electronic_Energy_ev -64937.06229

PM7_Dipole_Debye 6.78018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 420.85

PM7_COSMO_Volue_cubic_ang 589.38

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 3.162957279072666

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-(2-quinolylmethyl)amino]butanoic acid

SMILES c1ccc2c(c1)ccc(n2)CN(CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](CCN(Cc1ccc2c(n1)cccc2)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N

InChI 1/C24H28N8O5/c25-15(24(35)36)7-8-31(9-14-6-5-13-3-1-2-4-16(13)30-14)10-17-19(33)20(34)23(37-17)32-12-29-18-21(26)27-11-28-22(18)32/h1-6,11-12,15,17,19-20,23,33-34H,7-10,25H2,(H,35,36)(H2,26,27,28)/f/h35H,26H2

InChI_3D 1S/C24H28N8O5/c25-15(24(35)36)7-8-31(9-14-6-5-13-3-1-2-4-16(13)30-14)10-17-19(33)20(34)23(37-17)32-12-29-18-21(26)27-11-28-22(18)32/h1-6,11-12,15,17,19-20,23,33-34H,7-10,25H2,(H,35,36)(H2,26,27,28)/t15-,17+,19+,20+,23+/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,6,22,23,20,21,7,8,9,12,24,10,18,11,16,17,14,13,19,15,31,30,26,25,27,28,32,29,36,37,33,35,34/E:(35,36)/F:1,2,3,5,4,6,22,23,20,21,7,8,9,12,24,10,18,11,16,17,14,13,19,15,31,30,26,25,27,28,32,29,36,37,35,33,34/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s4;d5s9;;s6;d11;s11;;;s16;s16;s17;s12;s18;;s22;s15s22;d7s13;s7d14;d8s11;s10d12;s8s13s19;s14;s24;s20s21s23;d15;s18s19;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s31;s31;s35;s36;s37;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;7.8344,6.4837,0;4.872,7.9913,0;1.7371,0,0;1.7414,1.0089,0;6.5015,7.9833,0;3.4848,1.0014,0;6.1856,7.027,0;7.485,8.1933,0;8.3168,1.3417,0;4.242,4.6409,0;3.8401,5.5582,0;5.2368,4.7421,0;4.5868,6.2258,0;4.3535,1.4968,0;5.2275,2.9921,0;6.9489,.9829,0;6.0855,1.4875,0;7.8122,.4783,0;6.854,6.2832,0;8.1499,7.4387,0;5.6896,8.5791,0;2.6125,1.5125,0;5.1785,7.0319,0;7.7987,9.1428,0;8.6755,-.0263,0;5.2222,1.9921,0;9.3168,1.3363,0;5.454,5.7186,0;7.8214,2.2103,0;2.575,4.1085,0;2.8176,6.9784,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;8.1666,6.11,0;4.3972,8.1481,0;4.3439,4.1514,0;3.4058,5.3104,0;5.7337,4.6862,0;4.2166,6.5619,0;4.1058,1.9311,0;4.6012,1.0624,0;5.7275,2.9895,0;4.7275,2.9948,0;7.2012,1.4146,0;6.6965,.5513,0;5.8332,1.0559,0;6.3378,1.9192,0;7.5599,.0466,0;8.2883,9.2444,0;7.466,9.516,0;9.1099,.2214,0;8.6729,-.5263,0;8.0737,2.642,0;2.4685,3.62,0;2.3201,6.9283,0;

Duplicates CHEMBL5188388_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188388_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188388_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188388_p0.sdf

Formula	C₂₄H₂₈N₈O₅
MW	508.54
InChIKey	HPVNMCUVZSCHKE-GEFRJESXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.81
logP	1.1616
PSA	198.76
MR	132.71
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.49826
PM7_Total_Energy_ev	-6290.15785
PM7_Electronic_Energy_ev	-64937.06229
PM7_Dipole_Debye	6.78018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	420.85
PM7_COSMO_Volue_cubic_ang	589.38
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	3.162957279072666
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-(2-quinolylmethyl)amino]butanoic acid
SMILES	c1ccc2c(c1)ccc(n2)CN(CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CCN(Cc1ccc2c(n1)cccc2)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N
InChI	1/C24H28N8O5/c25-15(24(35)36)7-8-31(9-14-6-5-13-3-1-2-4-16(13)30-14)10-17-19(33)20(34)23(37-17)32-12-29-18-21(26)27-11-28-22(18)32/h1-6,11-12,15,17,19-20,23,33-34H,7-10,25H2,(H,35,36)(H2,26,27,28)/f/h35H,26H2
InChI_3D	1S/C24H28N8O5/c25-15(24(35)36)7-8-31(9-14-6-5-13-3-1-2-4-16(13)30-14)10-17-19(33)20(34)23(37-17)32-12-29-18-21(26)27-11-28-22(18)32/h1-6,11-12,15,17,19-20,23,33-34H,7-10,25H2,(H,35,36)(H2,26,27,28)/t15-,17+,19+,20+,23+/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,6,22,23,20,21,7,8,9,12,24,10,18,11,16,17,14,13,19,15,31,30,26,25,27,28,32,29,36,37,33,35,34/E:(35,36)/F:1,2,3,5,4,6,22,23,20,21,7,8,9,12,24,10,18,11,16,17,14,13,19,15,31,30,26,25,27,28,32,29,36,37,35,33,34/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s4;d5s9;;s6;d11;s11;;;s16;s16;s17;s12;s18;;s22;s15s22;d7s13;s7d14;d8s11;s10d12;s8s13s19;s14;s24;s20s21s23;d15;s18s19;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s31;s31;s35;s36;s37;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;7.8344,6.4837,0;4.872,7.9913,0;1.7371,0,0;1.7414,1.0089,0;6.5015,7.9833,0;3.4848,1.0014,0;6.1856,7.027,0;7.485,8.1933,0;8.3168,1.3417,0;4.242,4.6409,0;3.8401,5.5582,0;5.2368,4.7421,0;4.5868,6.2258,0;4.3535,1.4968,0;5.2275,2.9921,0;6.9489,.9829,0;6.0855,1.4875,0;7.8122,.4783,0;6.854,6.2832,0;8.1499,7.4387,0;5.6896,8.5791,0;2.6125,1.5125,0;5.1785,7.0319,0;7.7987,9.1428,0;8.6755,-.0263,0;5.2222,1.9921,0;9.3168,1.3363,0;5.454,5.7186,0;7.8214,2.2103,0;2.575,4.1085,0;2.8176,6.9784,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;8.1666,6.11,0;4.3972,8.1481,0;4.3439,4.1514,0;3.4058,5.3104,0;5.7337,4.6862,0;4.2166,6.5619,0;4.1058,1.9311,0;4.6012,1.0624,0;5.7275,2.9895,0;4.7275,2.9948,0;7.2012,1.4146,0;6.6965,.5513,0;5.8332,1.0559,0;6.3378,1.9192,0;7.5599,.0466,0;8.2883,9.2444,0;7.466,9.516,0;9.1099,.2214,0;8.6729,-.5263,0;8.0737,2.642,0;2.4685,3.62,0;2.3201,6.9283,0;
Duplicates	CHEMBL5188388_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188388_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188388_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188388_p0.sdf