CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17145 (6173)

Formula C₁₀H₁₃N₄O₁₀P

MW 380.21

InChIKey YWNXQSHHYSTFPH-MEUFQHCMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -3.75

logP -3.5653

PSA 229.77

MR 77.6568

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -455.0807

PM7_Total_Energy_ev -5280.49057

PM7_Electronic_Energy_ev -38403.2911

PM7_Dipole_Debye 2.5851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 303.72

PM7_COSMO_Volue_cubic_ang 356.93

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 3.115226748292913

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c12c([nH]c(=O)[nH]c1=O)n(c(=O)[nH]2)C3C(C(C(O3)COP(=O)(O)O)O)O

Canonical_SMILES O=c1[nH]c(=O)c2c([nH]1)n(c(=O)[nH]2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O

InChI 1/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/f/h11-13,20-21H

InChI_3D 1S/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/t2-,4-,5-,8-/m1/s1

AuxInfo 1/1/N:10,8,1,6,7,2,3,9,5,4,11,12,13,14,20,21,15,17,16,18,22,23,24,19,25/E:(20,21,22)/F:10,8,1,6,7,2,3,9,5,4,11,12,13,14,20,21,15,17,16,22,23,18,24,19,25/E:(20,21)/rA:38cCCCCCCCCCCNNNNOOOOOOOOOOPHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s1s4;s2s5;s3s5;s2s4s9;d3;d4;d5;;s8s9;s6;s7;;;s10;d18s22s23s24;s6;s7;s8;s9;s10;s10;s11;s12;s13;s20;s21;s22;s23;/rC:.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;

Duplicates ChEBI17145

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17145.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17145.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17145.sdf

Formula	C₁₀H₁₃N₄O₁₀P
MW	380.21
InChIKey	YWNXQSHHYSTFPH-MEUFQHCMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-3.75
logP	-3.5653
PSA	229.77
MR	77.6568
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-455.0807
PM7_Total_Energy_ev	-5280.49057
PM7_Electronic_Energy_ev	-38403.2911
PM7_Dipole_Debye	2.5851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	303.72
PM7_COSMO_Volue_cubic_ang	356.93
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	3.115226748292913
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c12c([nH]c(=O)[nH]c1=O)n(c(=O)[nH]2)C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical_SMILES	O=c1[nH]c(=O)c2c([nH]1)n(c(=O)[nH]2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
InChI	1/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/f/h11-13,20-21H
InChI_3D	1S/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/t2-,4-,5-,8-/m1/s1
AuxInfo	1/1/N:10,8,1,6,7,2,3,9,5,4,11,12,13,14,20,21,15,17,16,18,22,23,24,19,25/E:(20,21,22)/F:10,8,1,6,7,2,3,9,5,4,11,12,13,14,20,21,15,17,16,22,23,18,24,19,25/E:(20,21)/rA:38cCCCCCCCCCCNNNNOOOOOOOOOOPHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s1s4;s2s5;s3s5;s2s4s9;d3;d4;d5;;s8s9;s6;s7;;;s10;d18s22s23s24;s6;s7;s8;s9;s10;s10;s11;s12;s13;s20;s21;s22;s23;/rC:.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;
Duplicates	ChEBI17145
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17145.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17145.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17145.sdf