CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189031_s0_p0_t1 (103303)

Formula C₁₀H₁₁N₅O₇P

MW 344.2

InChIKey NRPPTJLAZGAYPL-CYYVFKFMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.77

logP -1.5493

PSA 199.03

MR 82.3949

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.03957

PM7_Total_Energy_ev -4554.36895

PM7_Electronic_Energy_ev -30372.32899

PM7_Dipole_Debye 24.63426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.147

PM7_LUMO_Energy_ev 1.246

PM7_COSMO_Area_square_ang 299

PM7_COSMO_Volue_cubic_ang 329.5

PM7_Electron_Affinity_ev -1.246

PM7_Ionization_Energy_ev 5.147

PM7_Energy_Gap_ev 6.393

PM7_Global_Hardness_ev 3.1965

PM7_Global_Softness_ev 0.3128421711246676

PM7_Chemical_Potential_ev -1.9505

PM7_Electronigativity_ev 1.9505

PM7_Back_Donation_Energy_ev -0.799125

PM7_Electrophilicity_ev 0.5950962380728922

OPENEYE_Name 2-amino-6-[(4~{R},5~{R})-5-hydroxy-2-oxido-2-oxo-1,3,2$l^{5}-dioxaphosphinane-4-carbonyl]-7,8-dihydro-3~{H}-pteridin-4-one

SMILES c12c(nc([nH]c1=O)N)NCC(=N2)C(=O)C3C(COP(=O)(O3)[O-])O

Canonical_SMILES Nc1nc2NCC(=Nc2c(=O)[nH]1)C(=O)[C@@H]1O[P@](=O)(O)OC[C@H]1O

InChI 1/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h4,7,16H,1-2H2,(H,19,20)(H4,11,12,14,15,18)/p-1/fC10H11N5O7P/h12,15H,11H2/q-1

InChI_3D 1S/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h4,7,16H,1-2H2,(H,19,20)(H4,11,12,14,15,18)/t4-,7-/m1/s1

AuxInfo 1/1/N:7,8,4,10,1,6,9,2,3,5,15,13,11,12,14,22,18,17,16,19,20,21,23/E:(19,20)/F:m/E:m/rA:34cCCCCCCCCCCNNNNNO-OOOOOOPHHHHHHHHHHH/rB:d1;s1;;;s4;s4;;s6;s8s9;s1d4;s2d5;s2s7;s3s5;s5;;d3;d6;;s8;s9;s10;s16d19s20s21;s7;s7;s8;s8;s9;s10;s13;s14;s15;s15;s22;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-.8653,-.5012,0;0,1.0057,0;-1.1613,-3.2106,0;-.8639,-1.5012,0;-.5171,-2.4392,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-3.3597,-2.5973,0;2.6037,-1.4989,0;-1.732,-.0025,0;-3.136,-1.3329,0;-2.1524,-3.0442,0;-1.8486,-1.3272,0;.9948,-1.5578,0;-2.4929,-2.0986,0;-.4922,.9179,0;-.1728,1.4749,0;-.7273,-3.4588,0;-1.3294,-3.6815,0;-.3718,-1.4128,0;-.1944,-2.8211,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;1.4288,-1.806,0;

Duplicates ChEBI189031_s0_p0_t1;ChEBI189031_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p0_t1.sdf

Formula	C₁₀H₁₁N₅O₇P
MW	344.2
InChIKey	NRPPTJLAZGAYPL-CYYVFKFMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.77
logP	-1.5493
PSA	199.03
MR	82.3949
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.03957
PM7_Total_Energy_ev	-4554.36895
PM7_Electronic_Energy_ev	-30372.32899
PM7_Dipole_Debye	24.63426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.147
PM7_LUMO_Energy_ev	1.246
PM7_COSMO_Area_square_ang	299
PM7_COSMO_Volue_cubic_ang	329.5
PM7_Electron_Affinity_ev	-1.246
PM7_Ionization_Energy_ev	5.147
PM7_Energy_Gap_ev	6.393
PM7_Global_Hardness_ev	3.1965
PM7_Global_Softness_ev	0.3128421711246676
PM7_Chemical_Potential_ev	-1.9505
PM7_Electronigativity_ev	1.9505
PM7_Back_Donation_Energy_ev	-0.799125
PM7_Electrophilicity_ev	0.5950962380728922
OPENEYE_Name	2-amino-6-[(4~{R},5~{R})-5-hydroxy-2-oxido-2-oxo-1,3,2$l^{5}-dioxaphosphinane-4-carbonyl]-7,8-dihydro-3~{H}-pteridin-4-one
SMILES	c12c(nc([nH]c1=O)N)NCC(=N2)C(=O)C3C(COP(=O)(O3)[O-])O
Canonical_SMILES	Nc1nc2NCC(=Nc2c(=O)[nH]1)C(=O)[C@@H]1O[P@](=O)(O)OC[C@H]1O
InChI	1/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h4,7,16H,1-2H2,(H,19,20)(H4,11,12,14,15,18)/p-1/fC10H11N5O7P/h12,15H,11H2/q-1
InChI_3D	1S/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h4,7,16H,1-2H2,(H,19,20)(H4,11,12,14,15,18)/t4-,7-/m1/s1
AuxInfo	1/1/N:7,8,4,10,1,6,9,2,3,5,15,13,11,12,14,22,18,17,16,19,20,21,23/E:(19,20)/F:m/E:m/rA:34cCCCCCCCCCCNNNNNO-OOOOOOPHHHHHHHHHHH/rB:d1;s1;;;s4;s4;;s6;s8s9;s1d4;s2d5;s2s7;s3s5;s5;;d3;d6;;s8;s9;s10;s16d19s20s21;s7;s7;s8;s8;s9;s10;s13;s14;s15;s15;s22;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-.8653,-.5012,0;0,1.0057,0;-1.1613,-3.2106,0;-.8639,-1.5012,0;-.5171,-2.4392,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-3.3597,-2.5973,0;2.6037,-1.4989,0;-1.732,-.0025,0;-3.136,-1.3329,0;-2.1524,-3.0442,0;-1.8486,-1.3272,0;.9948,-1.5578,0;-2.4929,-2.0986,0;-.4922,.9179,0;-.1728,1.4749,0;-.7273,-3.4588,0;-1.3294,-3.6815,0;-.3718,-1.4128,0;-.1944,-2.8211,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;1.4288,-1.806,0;
Duplicates	ChEBI189031_s0_p0_t1;ChEBI189031_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p0_t1.sdf