CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48954_t1 (14125)

Formula C₉H₁₂N₅O₇P

MW 333.2

InChIKey ZKGDYPWMLQRLTN-HHNWBBQBNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.65

logP -1.5454

PSA 209.7

MR 79.4844

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.56438

PM7_Total_Energy_ev -4442.82492

PM7_Electronic_Energy_ev -29628.14915

PM7_Dipole_Debye 27.81783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.3

PM7_LUMO_Energy_ev 4.571

PM7_COSMO_Area_square_ang 289.1

PM7_COSMO_Volue_cubic_ang 325.2

PM7_Electron_Affinity_ev -4.571

PM7_Ionization_Energy_ev 0.3

PM7_Energy_Gap_ev 4.871

PM7_Global_Hardness_ev 2.4355

PM7_Global_Softness_ev 0.41059330732909055

PM7_Chemical_Potential_ev 2.1355

PM7_Electronigativity_ev -2.1355

PM7_Back_Donation_Energy_ev -0.608875

PM7_Electrophilicity_ev 0.936226698829809

OPENEYE_Name [(2~{R})-3-[(6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridin-6-yl]-2-hydroxy-3-oxo-propyl] phosphate

SMILES c12c(nc([nH]c1=O)N)NCC(N2)C(=O)C(COP(=O)([O-])[O-])O

Canonical_SMILES O[C@@H](C(=O)[C@@H]1CNc2c(N1)c(=O)[nH]c(n2)N)COP(=O)(O)O

InChI 1/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h3-4,12,15H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/fC9H12N5O7P/h11,14H,10H2/q-2

InChI_3D 1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h3-4,12,15H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t3-,4+/m0/s1

AuxInfo 1/1/N:6,7,4,9,1,8,2,3,5,14,12,10,11,13,18,17,15,16,19,20,21,22/E:(18,19,20)/F:m/E:m/rA:34cCCCCCCCCCNNNNNOOOOO-O-OPHHHHHHHHHHHH/rB:d1;s1;;;s4;;s4;s7s8;s1s4;s2d5;s2s6;s3s5;s5;d3;;d8;s9;;;s7;d16s19s20s21;s4;s6;s6;s7;s7;s9;s10;s12;s13;s14;s14;s18;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-2.5644,-1.9966,0;-.5954,-1.6456,0;-1.5799,-1.8211,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-5.5178,-2.5232,0;.0488,-2.4104,0;-1.4044,-2.8056,0;-4.3578,-3.3321,0;-4.7088,-1.3632,0;-3.5489,-2.1721,0;-4.5333,-2.3476,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;-2.6521,-1.5044,0;-2.4766,-2.4889,0;-1.6677,-1.3289,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-.9342,-2.9757,0;

Duplicates ChEBI48954_t1;ChEBI58762_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48954_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48954_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48954_t1.sdf

Formula	C₉H₁₂N₅O₇P
MW	333.2
InChIKey	ZKGDYPWMLQRLTN-HHNWBBQBNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.65
logP	-1.5454
PSA	209.7
MR	79.4844
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.56438
PM7_Total_Energy_ev	-4442.82492
PM7_Electronic_Energy_ev	-29628.14915
PM7_Dipole_Debye	27.81783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.3
PM7_LUMO_Energy_ev	4.571
PM7_COSMO_Area_square_ang	289.1
PM7_COSMO_Volue_cubic_ang	325.2
PM7_Electron_Affinity_ev	-4.571
PM7_Ionization_Energy_ev	0.3
PM7_Energy_Gap_ev	4.871
PM7_Global_Hardness_ev	2.4355
PM7_Global_Softness_ev	0.41059330732909055
PM7_Chemical_Potential_ev	2.1355
PM7_Electronigativity_ev	-2.1355
PM7_Back_Donation_Energy_ev	-0.608875
PM7_Electrophilicity_ev	0.936226698829809
OPENEYE_Name	[(2~{R})-3-[(6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridin-6-yl]-2-hydroxy-3-oxo-propyl] phosphate
SMILES	c12c(nc([nH]c1=O)N)NCC(N2)C(=O)C(COP(=O)([O-])[O-])O
Canonical_SMILES	O[C@@H](C(=O)[C@@H]1CNc2c(N1)c(=O)[nH]c(n2)N)COP(=O)(O)O
InChI	1/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h3-4,12,15H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/fC9H12N5O7P/h11,14H,10H2/q-2
InChI_3D	1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h3-4,12,15H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t3-,4+/m0/s1
AuxInfo	1/1/N:6,7,4,9,1,8,2,3,5,14,12,10,11,13,18,17,15,16,19,20,21,22/E:(18,19,20)/F:m/E:m/rA:34cCCCCCCCCCNNNNNOOOOO-O-OPHHHHHHHHHHHH/rB:d1;s1;;;s4;;s4;s7s8;s1s4;s2d5;s2s6;s3s5;s5;d3;;d8;s9;;;s7;d16s19s20s21;s4;s6;s6;s7;s7;s9;s10;s12;s13;s14;s14;s18;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-2.5644,-1.9966,0;-.5954,-1.6456,0;-1.5799,-1.8211,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-5.5178,-2.5232,0;.0488,-2.4104,0;-1.4044,-2.8056,0;-4.3578,-3.3321,0;-4.7088,-1.3632,0;-3.5489,-2.1721,0;-4.5333,-2.3476,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;-2.6521,-1.5044,0;-2.4766,-2.4889,0;-1.6677,-1.3289,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-.9342,-2.9757,0;
Duplicates	ChEBI48954_t1;ChEBI58762_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48954_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48954_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48954_t1.sdf