CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16629_s0 (5780)

Formula C₆H₁₁N₃O₇P₂

MW 299.12

InChIKey AGQJQCFEPUVXNK-FUIPVSLYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 0.6747

PSA 184.71

MR 59.3508

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.03104

PM7_Total_Energy_ev -3867.80369

PM7_Electronic_Energy_ev -21838.41575

PM7_Dipole_Debye 3.9789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev -1.557

PM7_COSMO_Area_square_ang 271.06

PM7_COSMO_Volue_cubic_ang 288.51

PM7_Electron_Affinity_ev 1.557

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -5.5215

PM7_Electronigativity_ev 5.5215

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 3.844994608399546

OPENEYE_Name (4-amino-2-methyl-pyrimidin-5-yl)methyl phosphono hydrogen phosphate

SMILES c1c(c(nc(n1)C)N)COP(=O)(O)OP(=O)(O)O

Canonical_SMILES Cc1ncc(c(n1)N)CO[P@](=O)(OP(=O)(O)O)O

InChI 1/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/f/h10-11,13H,7H2

InChI_3D 1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)

AuxInfo 1/1/N:5,1,6,4,2,3,9,7,8,10,12,13,11,14,15,16,17,18/E:(10,11,12)(13,14)/F:5,1,6,4,2,3,9,7,8,12,13,10,14,11,15,16,17,18/E:(10,11)/rA:29cCCCCCCNNNOOOOOOOPPHHHHHHHHHHH/rB:d1;s2;;s4;s2;s1d4;d3s4;s3;;;;;;s6;;d10s12s13s16;d11s14s15s16;s1;s5;s5;s5;s6;s6;s9;s9;s12;s13;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-4.0996,1.0924,0;-2.0948,-2.3689,0;-2.7331,.7283,0;-4.4637,-.2741,0;-3.4613,-2.0048,0;-1.7307,-1.0024,0;-3.0972,-.6383,0;-3.5984,.2271,0;-2.596,-1.5036,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.7338,1.2283,0;-4.463,-.7741,0;-3.4606,-2.5048,0;

Duplicates ChEBI16629_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16629_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16629_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16629_s0.sdf

Formula	C₆H₁₁N₃O₇P₂
MW	299.12
InChIKey	AGQJQCFEPUVXNK-FUIPVSLYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	0.6747
PSA	184.71
MR	59.3508
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.03104
PM7_Total_Energy_ev	-3867.80369
PM7_Electronic_Energy_ev	-21838.41575
PM7_Dipole_Debye	3.9789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	-1.557
PM7_COSMO_Area_square_ang	271.06
PM7_COSMO_Volue_cubic_ang	288.51
PM7_Electron_Affinity_ev	1.557
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-5.5215
PM7_Electronigativity_ev	5.5215
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	3.844994608399546
OPENEYE_Name	(4-amino-2-methyl-pyrimidin-5-yl)methyl phosphono hydrogen phosphate
SMILES	c1c(c(nc(n1)C)N)COP(=O)(O)OP(=O)(O)O
Canonical_SMILES	Cc1ncc(c(n1)N)CO[P@](=O)(OP(=O)(O)O)O
InChI	1/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/f/h10-11,13H,7H2
InChI_3D	1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)
AuxInfo	1/1/N:5,1,6,4,2,3,9,7,8,10,12,13,11,14,15,16,17,18/E:(10,11,12)(13,14)/F:5,1,6,4,2,3,9,7,8,12,13,10,14,11,15,16,17,18/E:(10,11)/rA:29cCCCCCCNNNOOOOOOOPPHHHHHHHHHHH/rB:d1;s2;;s4;s2;s1d4;d3s4;s3;;;;;;s6;;d10s12s13s16;d11s14s15s16;s1;s5;s5;s5;s6;s6;s9;s9;s12;s13;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-4.0996,1.0924,0;-2.0948,-2.3689,0;-2.7331,.7283,0;-4.4637,-.2741,0;-3.4613,-2.0048,0;-1.7307,-1.0024,0;-3.0972,-.6383,0;-3.5984,.2271,0;-2.596,-1.5036,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.7338,1.2283,0;-4.463,-.7741,0;-3.4606,-2.5048,0;
Duplicates	ChEBI16629_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16629_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16629_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16629_s0.sdf