CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11515 (4808)

Formula C₁₀H₁₆N₅O₉P

MW 381.24

InChIKey VKMYTDDVUBGBDH-DZZXNNQBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 14

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -4.15

logP -1.7486

PSA 239.16

MR 81.0572

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.61311

PM7_Total_Energy_ev -5210.77832

PM7_Electronic_Energy_ev -38374.27747

PM7_Dipole_Debye 6.37058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.164

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 324.23

PM7_COSMO_Volue_cubic_ang 377.13

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 8.164

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 2.6515929396748623

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-[(2-amino-5-formamido-6-oxo-1~{H}-pyrimidin-4-yl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1(c(nc([nH]c1=O)N)NC2C(C(C(O2)COP(=O)(O)O)O)O)NC=O

Canonical_SMILES O=CNc1c(N[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O)nc([nH]c1=O)N

InChI 1/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/f/h12-13,15,20-21H,11H2

InChI_3D 1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:10,5,8,1,6,7,2,3,9,4,13,14,15,11,12,17,20,21,16,18,22,23,24,19,25/E:(20,21,22)/F:10,5,8,1,6,7,2,3,9,4,13,14,15,11,12,17,20,21,16,22,23,18,24,19,25/E:(20,21)/rA:41cCCCCCCCCCCNNNNNOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s2d4;s3s4;s4;s1s5;s2s9;d3;d5;;s8s9;s6;s7;;;s10;d18s22s23s24;s5;s6;s7;s8;s9;s10;s10;s12;s13;s13;s14;s15;s20;s21;s22;s23;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-1.732,-.0024,0;2.6866,-3.3099,0;2.6856,-2.3084,0;1.7351,-3.6174,0;1.7334,-1.9976,0;.2218,-4.4962,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.8653,-.5012,0;.8674,-1.4976,0;-.8675,1.5026,0;-1.7334,.9976,0;-2.3726,-6.0026,0;1.1435,-2.8107,0;4.427,-3.1266,0;3.0503,-.5968,0;-2.0099,-4.6357,0;-1.0056,-6.3652,0;-.643,-4.9983,0;-1.5078,-5.5005,0;-2.1647,-.253,0;2.7902,-3.799,0;3.1828,-2.3605,0;1.9387,-4.0741,0;1.9371,-1.541,0;.4729,-4.9286,0;-.0293,-4.0638,0;.8674,2.0126,0;2.6037,2.0026,0;3.0346,1.2513,0;-.8646,-1.0012,0;.4344,-1.7476,0;4.721,-3.5311,0;3.5259,-.4426,0;-2.5099,-4.6369,0;-.5056,-6.364,0;

Duplicates ChEBI11515

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11515.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11515.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11515.sdf

Formula	C₁₀H₁₆N₅O₉P
MW	381.24
InChIKey	VKMYTDDVUBGBDH-DZZXNNQBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	14
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-4.15
logP	-1.7486
PSA	239.16
MR	81.0572
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.61311
PM7_Total_Energy_ev	-5210.77832
PM7_Electronic_Energy_ev	-38374.27747
PM7_Dipole_Debye	6.37058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.164
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	324.23
PM7_COSMO_Volue_cubic_ang	377.13
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	8.164
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	2.6515929396748623
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[(2-amino-5-formamido-6-oxo-1~{H}-pyrimidin-4-yl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1(c(nc([nH]c1=O)N)NC2C(C(C(O2)COP(=O)(O)O)O)O)NC=O
Canonical_SMILES	O=CNc1c(N[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O)nc([nH]c1=O)N
InChI	1/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/f/h12-13,15,20-21H,11H2
InChI_3D	1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:10,5,8,1,6,7,2,3,9,4,13,14,15,11,12,17,20,21,16,18,22,23,24,19,25/E:(20,21,22)/F:10,5,8,1,6,7,2,3,9,4,13,14,15,11,12,17,20,21,16,22,23,18,24,19,25/E:(20,21)/rA:41cCCCCCCCCCCNNNNNOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s2d4;s3s4;s4;s1s5;s2s9;d3;d5;;s8s9;s6;s7;;;s10;d18s22s23s24;s5;s6;s7;s8;s9;s10;s10;s12;s13;s13;s14;s15;s20;s21;s22;s23;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-1.732,-.0024,0;2.6866,-3.3099,0;2.6856,-2.3084,0;1.7351,-3.6174,0;1.7334,-1.9976,0;.2218,-4.4962,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.8653,-.5012,0;.8674,-1.4976,0;-.8675,1.5026,0;-1.7334,.9976,0;-2.3726,-6.0026,0;1.1435,-2.8107,0;4.427,-3.1266,0;3.0503,-.5968,0;-2.0099,-4.6357,0;-1.0056,-6.3652,0;-.643,-4.9983,0;-1.5078,-5.5005,0;-2.1647,-.253,0;2.7902,-3.799,0;3.1828,-2.3605,0;1.9387,-4.0741,0;1.9371,-1.541,0;.4729,-4.9286,0;-.0293,-4.0638,0;.8674,2.0126,0;2.6037,2.0026,0;3.0346,1.2513,0;-.8646,-1.0012,0;.4344,-1.7476,0;4.721,-3.5311,0;3.5259,-.4426,0;-2.5099,-4.6369,0;-.5056,-6.364,0;
Duplicates	ChEBI11515
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11515.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11515.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11515.sdf