CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15998_s0_t0 (5325)

Formula C₇H₁₁N₅O₈P₂

MW 355.14

InChIKey FCQGJGLSOWZZON-KWYHKZSWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.98

logP -0.3565

PSA 229.33

MR 78.9105

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.2092

PM7_Total_Energy_ev -4657.97351

PM7_Electronic_Energy_ev -30434.98471

PM7_Dipole_Debye 5.76187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 287.92

PM7_COSMO_Volue_cubic_ang 329.1

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 3.2859507566042576

OPENEYE_Name (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl phosphono hydrogen phosphate

SMILES c12c(nc(nc1O)N)NCC(=N2)COP(=O)(O)OP(=O)(O)O

Canonical_SMILES Nc1nc(O)c2c(n1)NCC(=N2)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/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/f/h9,13-15,17H,8H2

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/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)

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:6,7,5,1,2,3,4,12,11,10,8,9,15,16,17,13,18,14,19,20,21,22/E:(14,15)/rA:33cCCCCCCCNNNNNOOOOOOOOPPHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s2d4;d3s4;s1d5;s2s6;s4;;;s3;;;;s7;;d13s16s17s20;d14s18s19s20;s6;s6;s7;s7;s11;s12;s12;s15;s16;s17;s18;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;;0,1.0057,0;-.8653,-.5012,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;-4.0996,1.0923,0;-2.0947,-2.369,0;2.6037,-1.4989,0;-2.7331,.7282,0;-4.4637,-.2743,0;-3.4613,-2.0049,0;-1.7306,-1.0025,0;-3.0972,-.6384,0;-3.5984,.2269,0;-2.5959,-1.5037,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;3.0367,-1.749,0;-2.7338,1.2282,0;-4.463,-.7743,0;-3.4605,-2.5049,0;

Duplicates ChEBI15998_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15998_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15998_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15998_s0_t0.sdf

Formula	C₇H₁₁N₅O₈P₂
MW	355.14
InChIKey	FCQGJGLSOWZZON-KWYHKZSWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.98
logP	-0.3565
PSA	229.33
MR	78.9105
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.2092
PM7_Total_Energy_ev	-4657.97351
PM7_Electronic_Energy_ev	-30434.98471
PM7_Dipole_Debye	5.76187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	287.92
PM7_COSMO_Volue_cubic_ang	329.1
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	3.2859507566042576
OPENEYE_Name	(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl phosphono hydrogen phosphate
SMILES	c12c(nc(nc1O)N)NCC(=N2)COP(=O)(O)OP(=O)(O)O
Canonical_SMILES	Nc1nc(O)c2c(n1)NCC(=N2)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/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/f/h9,13-15,17H,8H2
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/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)
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:6,7,5,1,2,3,4,12,11,10,8,9,15,16,17,13,18,14,19,20,21,22/E:(14,15)/rA:33cCCCCCCCNNNNNOOOOOOOOPPHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s2d4;d3s4;s1d5;s2s6;s4;;;s3;;;;s7;;d13s16s17s20;d14s18s19s20;s6;s6;s7;s7;s11;s12;s12;s15;s16;s17;s18;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;;0,1.0057,0;-.8653,-.5012,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;-4.0996,1.0923,0;-2.0947,-2.369,0;2.6037,-1.4989,0;-2.7331,.7282,0;-4.4637,-.2743,0;-3.4613,-2.0049,0;-1.7306,-1.0025,0;-3.0972,-.6384,0;-3.5984,.2269,0;-2.5959,-1.5037,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;3.0367,-1.749,0;-2.7338,1.2282,0;-4.463,-.7743,0;-3.4605,-2.5049,0;
Duplicates	ChEBI15998_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15998_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15998_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15998_s0_t0.sdf