CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15998_s0_t1 (5326)

Formula C₇H₈N₅O₈P₂

MW 352.12

InChIKey MVEJIMFQRYSSOR-QDLMMEQANA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -4.91

logP -0.7704

PSA 229.07

MR 79.7132

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.41856

PM7_Total_Energy_ev -4612.6235

PM7_Electronic_Energy_ev -28236.42069

PM7_Dipole_Debye 36.17735

PM7_Point_Group C1

PM7_HOMO_Energy_ev 2.726

PM7_LUMO_Energy_ev 6.455

PM7_COSMO_Area_square_ang 290.42

PM7_COSMO_Volue_cubic_ang 323.26

PM7_Electron_Affinity_ev -6.455

PM7_Ionization_Energy_ev -2.726

PM7_Energy_Gap_ev 3.729

PM7_Global_Hardness_ev 1.8645

PM7_Global_Softness_ev 0.5363368195226602

PM7_Chemical_Potential_ev 4.5905

PM7_Electronigativity_ev -4.5905

PM7_Back_Donation_Energy_ev -0.466125

PM7_Electrophilicity_ev 5.651029833735586

OPENEYE_Name [[(6~{S})-2-amino-4-oxo-5,6-dihydro-3~{H}-pteridin-6-yl]methoxy-oxido-phosphoryl] phosphate

SMILES c12c(nc([nH]c1=O)N)N=CC(N2)COP(=O)([O-])OP(=O)([O-])[O-]

Canonical_SMILES Nc1nc2N=C[C@H](Nc2c(=O)[nH]1)CO[P@](=O)(OP(=O)(O)O)O

InChI 1/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1,3,10H,2H2,(H,17,18)(H2,14,15,16)(H3,8,11,12,13)/p-3/fC7H8N5O8P2/h12H,8H2/q-3

InChI_3D 1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1,3,10H,2H2,(H,17,18)(H2,14,15,16)(H3,8,11,12,13)/t3-/m0/s1

AuxInfo 1/1/N:6,7,5,1,2,3,4,12,11,10,8,9,15,13,16,17,14,18,19,20,21,22/E:(14,15,16)(17,18)/F:m/E:m/rA:30cCCCCCCCNNNNNOOOO-O-O-OOPPHHHHHHHH/rB:d1;s1;;;s5;s5;s2d4;s3s4;s1s5;s2d6;s4;;;d3;;;;s7;;d13s16s17s20;d14s18s19s20;s5;s6;s7;s7;s9;s10;s12;s12;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;;0,1.0057,0;-.5954,-1.6456,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;-2.2966,-6.3473,0;-2.2162,-3.186,0;2.6037,-1.4989,0;-2.8967,-5.0667,0;-1.016,-5.7472,0;-.3356,-3.8665,0;-.9357,-2.5859,0;-1.6161,-4.4666,0;-1.9564,-5.4069,0;-1.2759,-3.5263,0;-.4925,.0864,0;-.4337,1.2544,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;3.9078,-.2479,0;.8677,-.9978,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates ChEBI15998_s0_t1;ChEBI57602_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15998_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15998_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15998_s0_t1.sdf

Formula	C₇H₈N₅O₈P₂
MW	352.12
InChIKey	MVEJIMFQRYSSOR-QDLMMEQANA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-4.91
logP	-0.7704
PSA	229.07
MR	79.7132
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.41856
PM7_Total_Energy_ev	-4612.6235
PM7_Electronic_Energy_ev	-28236.42069
PM7_Dipole_Debye	36.17735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	2.726
PM7_LUMO_Energy_ev	6.455
PM7_COSMO_Area_square_ang	290.42
PM7_COSMO_Volue_cubic_ang	323.26
PM7_Electron_Affinity_ev	-6.455
PM7_Ionization_Energy_ev	-2.726
PM7_Energy_Gap_ev	3.729
PM7_Global_Hardness_ev	1.8645
PM7_Global_Softness_ev	0.5363368195226602
PM7_Chemical_Potential_ev	4.5905
PM7_Electronigativity_ev	-4.5905
PM7_Back_Donation_Energy_ev	-0.466125
PM7_Electrophilicity_ev	5.651029833735586
OPENEYE_Name	[[(6~{S})-2-amino-4-oxo-5,6-dihydro-3~{H}-pteridin-6-yl]methoxy-oxido-phosphoryl] phosphate
SMILES	c12c(nc([nH]c1=O)N)N=CC(N2)COP(=O)([O-])OP(=O)([O-])[O-]
Canonical_SMILES	Nc1nc2N=C[C@H](Nc2c(=O)[nH]1)CO[P@](=O)(OP(=O)(O)O)O
InChI	1/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1,3,10H,2H2,(H,17,18)(H2,14,15,16)(H3,8,11,12,13)/p-3/fC7H8N5O8P2/h12H,8H2/q-3
InChI_3D	1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1,3,10H,2H2,(H,17,18)(H2,14,15,16)(H3,8,11,12,13)/t3-/m0/s1
AuxInfo	1/1/N:6,7,5,1,2,3,4,12,11,10,8,9,15,13,16,17,14,18,19,20,21,22/E:(14,15,16)(17,18)/F:m/E:m/rA:30cCCCCCCCNNNNNOOOO-O-O-OOPPHHHHHHHH/rB:d1;s1;;;s5;s5;s2d4;s3s4;s1s5;s2d6;s4;;;d3;;;;s7;;d13s16s17s20;d14s18s19s20;s5;s6;s7;s7;s9;s10;s12;s12;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;;0,1.0057,0;-.5954,-1.6456,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;-2.2966,-6.3473,0;-2.2162,-3.186,0;2.6037,-1.4989,0;-2.8967,-5.0667,0;-1.016,-5.7472,0;-.3356,-3.8665,0;-.9357,-2.5859,0;-1.6161,-4.4666,0;-1.9564,-5.4069,0;-1.2759,-3.5263,0;-.4925,.0864,0;-.4337,1.2544,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;3.9078,-.2479,0;.8677,-.9978,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	ChEBI15998_s0_t1;ChEBI57602_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15998_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15998_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15998_s0_t1.sdf