CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188258_p7 (2530224)

Formula C₁₆H₂₈N₅O₆

MW 386.43

InChIKey RIYMDHNAUKQPEJ-SYZJZXGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.01

logP -3.0238

PSA 192.15

MR 98.2903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.04916

PM7_Total_Energy_ev -5039.87278

PM7_Electronic_Energy_ev -41216.78832

PM7_Dipole_Debye 27.2755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.813

PM7_LUMO_Energy_ev -3.015

PM7_COSMO_Area_square_ang 383.08

PM7_COSMO_Volue_cubic_ang 447.68

PM7_Electron_Affinity_ev 3.015

PM7_Ionization_Energy_ev 11.813

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -7.414

PM7_Electronigativity_ev 7.414

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 6.2477149352125485

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

SMILES c1c(c(nc(=O)n1C2CC(C(O2)CO)O)N)C[NH2+]CCCCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C[NH2+]CCCC[C@@H](C(=O)O)[NH3+])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)/p+1/fC16H28N5O6/h17,19H,18H2/q+1

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)/p+2/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:m/E:m/rA:55cCCCCCCCCCCCCCCCCNNNN+N+OOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27;s20;s21;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-6.5585,-2.643,0;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;-4.3267,-2.506,0;-3.4613,-2.0048,0;-5.192,-3.0072,0;-2.596,-1.5036,0;-6.0573,-3.5084,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-6.9227,-4.0096,0;-1.7307,-1.0024,0;2.6023,1.5026,0;-6.0597,-1.7763,0;-.1273,2.406,0;-7.5585,-2.6444,0;-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;-4.0761,-2.9387,0;-4.5773,-2.0733,0;-3.7119,-1.5721,0;-3.2107,-2.4375,0;-4.9414,-3.4398,0;-5.4426,-2.5745,0;-2.8466,-1.0709,0;-2.3454,-1.9363,0;-5.8067,-3.941,0;.4344,-1.7476,0;1.3004,-1.7476,0;-6.6721,-4.4422,0;-7.1733,-3.5769,0;-1.4801,-1.4351,0;-.9789,5.6555,0;-2.9205,1.4554,0;-7.3553,-4.2602,0;-1.9813,-.5697,0;

Duplicates CHEMBL5188258_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188258_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188258_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188258_p7.sdf

Formula	C₁₆H₂₈N₅O₆
MW	386.43
InChIKey	RIYMDHNAUKQPEJ-SYZJZXGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.01
logP	-3.0238
PSA	192.15
MR	98.2903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.04916
PM7_Total_Energy_ev	-5039.87278
PM7_Electronic_Energy_ev	-41216.78832
PM7_Dipole_Debye	27.2755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.813
PM7_LUMO_Energy_ev	-3.015
PM7_COSMO_Area_square_ang	383.08
PM7_COSMO_Volue_cubic_ang	447.68
PM7_Electron_Affinity_ev	3.015
PM7_Ionization_Energy_ev	11.813
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-7.414
PM7_Electronigativity_ev	7.414
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	6.2477149352125485
OPENEYE_Name	(2~{S})-6-[[4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]methylammonio]-2-azaniumyl-hexanoate
SMILES	c1c(c(nc(=O)n1C2CC(C(O2)CO)O)N)C[NH2+]CCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C[NH2+]CCCC[C@@H](C(=O)O)[NH3+])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)/p+1/fC16H28N5O6/h17,19H,18H2/q+1
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)/p+2/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:m/E:m/rA:55cCCCCCCCCCCCCCCCCNNNN+N+OOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27;s20;s21;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-6.5585,-2.643,0;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;-4.3267,-2.506,0;-3.4613,-2.0048,0;-5.192,-3.0072,0;-2.596,-1.5036,0;-6.0573,-3.5084,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-6.9227,-4.0096,0;-1.7307,-1.0024,0;2.6023,1.5026,0;-6.0597,-1.7763,0;-.1273,2.406,0;-7.5585,-2.6444,0;-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;-4.0761,-2.9387,0;-4.5773,-2.0733,0;-3.7119,-1.5721,0;-3.2107,-2.4375,0;-4.9414,-3.4398,0;-5.4426,-2.5745,0;-2.8466,-1.0709,0;-2.3454,-1.9363,0;-5.8067,-3.941,0;.4344,-1.7476,0;1.3004,-1.7476,0;-6.6721,-4.4422,0;-7.1733,-3.5769,0;-1.4801,-1.4351,0;-.9789,5.6555,0;-2.9205,1.4554,0;-7.3553,-4.2602,0;-1.9813,-.5697,0;
Duplicates	CHEMBL5188258_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188258_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188258_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188258_p7.sdf