CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48954_t0 (14124)

Formula C₉H₁₄N₅O₇P

MW 335.21

InChIKey PLSQMGZYOGSOCE-JFQOHPIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.71

logP -2.164

PSA 213.19

MR 80.7405

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.75787

PM7_Total_Energy_ev -4470.97979

PM7_Electronic_Energy_ev -29541.82704

PM7_Dipole_Debye 6.48355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 302.71

PM7_COSMO_Volue_cubic_ang 336.05

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 2.5468686646240264

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

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

Canonical_SMILES O[C@@H](C1=Nc2c(NC1)nc([nH]c2=O)N)[C@@H](COP(=O)(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/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/f/h11,14,18-19H,10H2

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/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/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:6,7,4,9,1,8,2,3,5,14,12,10,11,13,18,17,15,19,20,16,21,22/E:(18,19)/rA:36cCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;s4;s7s8;s1d4;s2d5;s2s6;s3s5;s5;d3;;s8;s9;;;s7;d16s19s20s21;s6;s6;s7;s7;s8;s9;s12;s13;s14;s14;s17;s18;s19;s20;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-2.5959,-1.5037,0;-.8653,-.5012,0;-1.7306,-1.0025,0;.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;-5.1919,-3.0074,0;-.3641,-1.3665,0;-2.2319,-.1371,0;-4.8278,-1.6408,0;-3.8253,-3.3715,0;-3.4613,-2.0049,0;-4.3266,-2.5061,0;-.4922,.9179,0;-.1728,1.4749,0;-2.3453,-1.9363,0;-2.8466,-1.071,0;-1.1159,-.0686,0;-1.48,-1.4351,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;.1359,-1.3658,0;-2.7319,-.1379,0;-5.3278,-1.6415,0;-3.3253,-3.3708,0;

Duplicates ChEBI48954_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48954_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48954_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48954_t0.sdf

Formula	C₉H₁₄N₅O₇P
MW	335.21
InChIKey	PLSQMGZYOGSOCE-JFQOHPIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.71
logP	-2.164
PSA	213.19
MR	80.7405
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.75787
PM7_Total_Energy_ev	-4470.97979
PM7_Electronic_Energy_ev	-29541.82704
PM7_Dipole_Debye	6.48355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	302.71
PM7_COSMO_Volue_cubic_ang	336.05
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	2.5468686646240264
OPENEYE_Name	[(2~{R},3~{S})-3-(2-amino-4-oxo-7,8-dihydro-3~{H}-pteridin-6-yl)-2,3-dihydroxy-propyl] dihydrogen phosphate
SMILES	c12c(nc([nH]c1=O)N)NCC(=N2)C(C(COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H](C1=Nc2c(NC1)nc([nH]c2=O)N)[C@@H](COP(=O)(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/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/f/h11,14,18-19H,10H2
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/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/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:6,7,4,9,1,8,2,3,5,14,12,10,11,13,18,17,15,19,20,16,21,22/E:(18,19)/rA:36cCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;s4;s7s8;s1d4;s2d5;s2s6;s3s5;s5;d3;;s8;s9;;;s7;d16s19s20s21;s6;s6;s7;s7;s8;s9;s12;s13;s14;s14;s17;s18;s19;s20;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-2.5959,-1.5037,0;-.8653,-.5012,0;-1.7306,-1.0025,0;.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;-5.1919,-3.0074,0;-.3641,-1.3665,0;-2.2319,-.1371,0;-4.8278,-1.6408,0;-3.8253,-3.3715,0;-3.4613,-2.0049,0;-4.3266,-2.5061,0;-.4922,.9179,0;-.1728,1.4749,0;-2.3453,-1.9363,0;-2.8466,-1.071,0;-1.1159,-.0686,0;-1.48,-1.4351,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;.1359,-1.3658,0;-2.7319,-.1379,0;-5.3278,-1.6415,0;-3.3253,-3.3708,0;
Duplicates	ChEBI48954_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48954_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48954_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48954_t0.sdf