CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188258_p0 (2530223)

Formula C₁₆H₂₇N₅O₆

MW 385.42

InChIKey RIYMDHNAUKQPEJ-NQPIDYAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.38

logP -0.1896

PSA 185.95

MR 95.7749

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.29463

PM7_Total_Energy_ev -5033.15539

PM7_Electronic_Energy_ev -39408.1431

PM7_Dipole_Debye 9.35594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 402.09

PM7_COSMO_Volue_cubic_ang 458.15

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 2.463942597445136

OPENEYE_Name (2~{S})-2-amino-6-[[4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]methylamino]hexanoic acid

SMILES c1c(c(nc(=O)n1C2CC(C(O2)CO)O)N)CNCCCCC(C(=O)O)N

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CNCCCC[C@@H](C(=O)O)N)c(nc1=O)N

InChI 1/C16H27N5O6/c17-10(15(24)25)3-1-2-4-19-6-9-7-21(16(26)20-14(9)18)13-5-11(23)12(8-22)27-13/h7,10-13,19,22-23H,1-6,8,17H2,(H,24,25)(H2,18,20,26)/f/h24H,18H2

InChI_3D 1S/C16H27N5O6/c17-10(15(24)25)3-1-2-4-19-6-9-7-21(16(26)20-14(9)18)13-5-11(23)12(8-22)27-13/h7,10-13,19,22-23H,1-6,8,17H2,(H,24,25)(H2,18,20,26)/t10-,11-,12+,13+/m0/s1

AuxInfo 1/1/N:12,13,14,15,6,10,1,11,2,16,7,8,9,3,5,4,20,19,21,17,18,27,26,23,25,22,24/E:(24,25)/F:12,13,14,15,6,10,1,11,2,16,7,8,9,3,5,4,20,19,21,17,18,27,26,25,23,22,24/rA:54cCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s7;s6;s2;s8;;s12;s12;s13;s5s14;d3s4;s1s4s9;s3;s16;s10s15;d4;d5;s8s9;s5;s7;s11;s1;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s20;s20;s21;s25;s26;s27;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.7238,-6.001,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;-1.7265,-4.0024,0;-1.7279,-3.0024,0;-1.7251,-5.0024,0;-1.7293,-2.0024,0;-1.7238,-6.0024,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7224,-7.0024,0;-1.7307,-1.0024,0;2.6023,1.5026,0;-.225,-5.1343,0;-.1273,2.406,0;-.2226,-6.8663,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.803,2.0196,0;-2.3009,2.8869,0;-2.2265,-4.0031,0;-1.2265,-4.0017,0;-2.2279,-3.0031,0;-1.2279,-3.0017,0;-2.2251,-5.0031,0;-1.2251,-5.0017,0;-2.2293,-2.0031,0;-1.2293,-2.0017,0;-2.2238,-6.0031,0;.4344,-1.7476,0;1.3004,-1.7476,0;-2.155,-7.253,0;-1.289,-7.2518,0;-2.164,-.753,0;.2774,-6.8656,0;-.9789,5.6555,0;-2.9205,1.4554,0;

Duplicates CHEMBL5188258_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188258_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188258_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188258_p0.sdf

Formula	C₁₆H₂₇N₅O₆
MW	385.42
InChIKey	RIYMDHNAUKQPEJ-NQPIDYAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.38
logP	-0.1896
PSA	185.95
MR	95.7749
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.29463
PM7_Total_Energy_ev	-5033.15539
PM7_Electronic_Energy_ev	-39408.1431
PM7_Dipole_Debye	9.35594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	402.09
PM7_COSMO_Volue_cubic_ang	458.15
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	2.463942597445136
OPENEYE_Name	(2~{S})-2-amino-6-[[4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]methylamino]hexanoic acid
SMILES	c1c(c(nc(=O)n1C2CC(C(O2)CO)O)N)CNCCCCC(C(=O)O)N
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CNCCCC[C@@H](C(=O)O)N)c(nc1=O)N
InChI	1/C16H27N5O6/c17-10(15(24)25)3-1-2-4-19-6-9-7-21(16(26)20-14(9)18)13-5-11(23)12(8-22)27-13/h7,10-13,19,22-23H,1-6,8,17H2,(H,24,25)(H2,18,20,26)/f/h24H,18H2
InChI_3D	1S/C16H27N5O6/c17-10(15(24)25)3-1-2-4-19-6-9-7-21(16(26)20-14(9)18)13-5-11(23)12(8-22)27-13/h7,10-13,19,22-23H,1-6,8,17H2,(H,24,25)(H2,18,20,26)/t10-,11-,12+,13+/m0/s1
AuxInfo	1/1/N:12,13,14,15,6,10,1,11,2,16,7,8,9,3,5,4,20,19,21,17,18,27,26,23,25,22,24/E:(24,25)/F:12,13,14,15,6,10,1,11,2,16,7,8,9,3,5,4,20,19,21,17,18,27,26,25,23,22,24/rA:54cCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s7;s6;s2;s8;;s12;s12;s13;s5s14;d3s4;s1s4s9;s3;s16;s10s15;d4;d5;s8s9;s5;s7;s11;s1;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s20;s20;s21;s25;s26;s27;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.7238,-6.001,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;-1.7265,-4.0024,0;-1.7279,-3.0024,0;-1.7251,-5.0024,0;-1.7293,-2.0024,0;-1.7238,-6.0024,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7224,-7.0024,0;-1.7307,-1.0024,0;2.6023,1.5026,0;-.225,-5.1343,0;-.1273,2.406,0;-.2226,-6.8663,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.803,2.0196,0;-2.3009,2.8869,0;-2.2265,-4.0031,0;-1.2265,-4.0017,0;-2.2279,-3.0031,0;-1.2279,-3.0017,0;-2.2251,-5.0031,0;-1.2251,-5.0017,0;-2.2293,-2.0031,0;-1.2293,-2.0017,0;-2.2238,-6.0031,0;.4344,-1.7476,0;1.3004,-1.7476,0;-2.155,-7.253,0;-1.289,-7.2518,0;-2.164,-.753,0;.2774,-6.8656,0;-.9789,5.6555,0;-2.9205,1.4554,0;
Duplicates	CHEMBL5188258_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188258_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188258_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188258_p0.sdf