CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102116_t1 (2281)

Formula C₁₇H₂₅N₇O₄

MW 391.43

InChIKey FLKLBEIFDXKPBA-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.24

logP 1.2652

PSA 164.26

MR 99.7818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.0565

PM7_Total_Energy_ev -4907.88404

PM7_Electronic_Energy_ev -42442.76259

PM7_Dipole_Debye 1.86014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 374.15

PM7_COSMO_Volue_cubic_ang 455.08

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -5.1995

PM7_Electronigativity_ev 5.1995

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 3.4078911193747636

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[6-amino-2-[(~{E})-cyclohexylmethylazo]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(nc2N)N=NCC4CCCCC4

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(/N=N/CC1CCCCC1)nc2N

InChI 1/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h8-10,12-13,16,25-27H,1-7H2,(H2,18,21,22)/f/h18H2

InChI_3D 1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h8-10,12-13,16,25-27H,1-7H2,(H2,18,21,22)/b23-20+/t10-,12-,13-,16-/m1/s1

AuxInfo 1/1/N:7,8,9,10,11,6,17,1,12,15,2,13,14,4,3,16,5,23,18,21,20,19,24,22,28,26,27,25/E:(2,3)(4,5)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s7;s7;s8;s9;s6s10s11;;s13;s13;s14;s15;d1s2;s3d5;d4s5;s6;s1s3s16;s4;s5w21;s15s16;s13;s14;s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s23;s23;s26;s27;s28;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-2.5972,-3.5161,0;-6.0912,-4.043,0;-5.4502,-3.2755,0;-5.7524,-4.9839,0;-4.4604,-3.4506,0;-4.7626,-5.159,0;-4.1116,-4.3933,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.0735,-3.7767,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-1.7319,-3.0149,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.9052,-3.5712,0;2.9178,-1.0115,0;-2.8479,-3.0835,0;-2.3466,-3.9488,0;-6.5246,-4.2924,0;-6.4128,-3.6601,0;-5.8836,-3.0261,0;-5.2794,-2.8055,0;-5.7532,-5.4839,0;-6.2451,-5.0695,0;-4.4611,-2.9506,0;-3.9683,-3.3621,0;-4.3307,-5.411,0;-4.9348,-5.6285,0;-3.7911,-4.7771,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.0293,-4.266,0;.1762,-3.2874,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;

Duplicates CHEMBL102116_t1;CHEMBL1950554_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102116_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102116_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102116_t1.sdf

Formula	C₁₇H₂₅N₇O₄
MW	391.43
InChIKey	FLKLBEIFDXKPBA-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.24
logP	1.2652
PSA	164.26
MR	99.7818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.0565
PM7_Total_Energy_ev	-4907.88404
PM7_Electronic_Energy_ev	-42442.76259
PM7_Dipole_Debye	1.86014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	374.15
PM7_COSMO_Volue_cubic_ang	455.08
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-5.1995
PM7_Electronigativity_ev	5.1995
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	3.4078911193747636
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[6-amino-2-[(~{E})-cyclohexylmethylazo]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(nc2N)N=NCC4CCCCC4
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(/N=N/CC1CCCCC1)nc2N
InChI	1/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h8-10,12-13,16,25-27H,1-7H2,(H2,18,21,22)/f/h18H2
InChI_3D	1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h8-10,12-13,16,25-27H,1-7H2,(H2,18,21,22)/b23-20+/t10-,12-,13-,16-/m1/s1
AuxInfo	1/1/N:7,8,9,10,11,6,17,1,12,15,2,13,14,4,3,16,5,23,18,21,20,19,24,22,28,26,27,25/E:(2,3)(4,5)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s7;s7;s8;s9;s6s10s11;;s13;s13;s14;s15;d1s2;s3d5;d4s5;s6;s1s3s16;s4;s5w21;s15s16;s13;s14;s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s23;s23;s26;s27;s28;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-2.5972,-3.5161,0;-6.0912,-4.043,0;-5.4502,-3.2755,0;-5.7524,-4.9839,0;-4.4604,-3.4506,0;-4.7626,-5.159,0;-4.1116,-4.3933,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.0735,-3.7767,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-1.7319,-3.0149,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.9052,-3.5712,0;2.9178,-1.0115,0;-2.8479,-3.0835,0;-2.3466,-3.9488,0;-6.5246,-4.2924,0;-6.4128,-3.6601,0;-5.8836,-3.0261,0;-5.2794,-2.8055,0;-5.7532,-5.4839,0;-6.2451,-5.0695,0;-4.4611,-2.9506,0;-3.9683,-3.3621,0;-4.3307,-5.411,0;-4.9348,-5.6285,0;-3.7911,-4.7771,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.0293,-4.266,0;.1762,-3.2874,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;
Duplicates	CHEMBL102116_t1;CHEMBL1950554_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102116_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102116_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102116_t1.sdf