CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18247 (6909)

Formula C₉H₁₇N₄O₉P

MW 356.23

InChIKey RQRINYISXYAZKL-VHVPKQRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.33

logP -3.0965

PSA 241.03

MR 76.179

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.37884

PM7_Total_Energy_ev -4916.43062

PM7_Electronic_Energy_ev -32033.99232

PM7_Dipole_Debye 4.97583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.981

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 338.18

PM7_COSMO_Volue_cubic_ang 364.13

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 7.981

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -4.3635

PM7_Electronigativity_ev 4.3635

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 2.6316699723565997

OPENEYE_Name [(2~{R},3~{S},4~{S})-5-[(5-amino-2,4-dioxo-1~{H}-pyrimidin-6-yl)amino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate

SMILES c1(c([nH]c(=O)[nH]c1=O)NCC(C(C(COP(=O)(O)O)O)O)O)N

Canonical_SMILES O=c1[nH]c(NC[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c(c(=O)[nH]1)N

InChI 1/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/f/h11-13,19-20H

InChI_3D 1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/t3-,4+,6-/m0/s1

AuxInfo 1/1/N:5,6,7,8,1,9,2,3,4,12,13,10,11,17,18,19,14,15,16,20,21,22,23/E:(19,20,21)/F:5,6,7,8,1,9,2,3,4,12,13,10,11,17,18,19,14,15,20,21,16,22,23/E:(19,20)/rA:40cCCCCCCCCCNNNNOOOOOOOOOPHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7s8;s2s4;s3s4;s1;s2s5;d3;d4;;s7;s8;s9;;;s6;d16s20s21s22;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s13;s17;s18;s19;s20;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8704,2.5026,0;-.8819,6.5026,0;-.8732,3.5026,0;-.879,5.5026,0;-.8761,4.5026,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8906,9.5026,0;.1268,3.5055,0;.121,5.5055,0;-1.8761,4.4997,0;.1123,8.5055,0;-1.8877,8.4997,0;-.8848,7.5026,0;-.8877,8.5026,0;-1.3704,2.5011,0;-.3704,2.504,0;-1.3819,6.5011,0;-.3819,6.504,0;-1.3732,3.5011,0;-1.379,5.5011,0;-.3761,4.504,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-1.2998,1.2513,0;.378,3.0732,0;.3697,5.9392,0;-2.1249,4.066,0;.3611,8.9392,0;-2.1364,8.0659,0;

Duplicates ChEBI18247

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18247.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18247.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18247.sdf

Formula	C₉H₁₇N₄O₉P
MW	356.23
InChIKey	RQRINYISXYAZKL-VHVPKQRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.33
logP	-3.0965
PSA	241.03
MR	76.179
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.37884
PM7_Total_Energy_ev	-4916.43062
PM7_Electronic_Energy_ev	-32033.99232
PM7_Dipole_Debye	4.97583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.981
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	338.18
PM7_COSMO_Volue_cubic_ang	364.13
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	7.981
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-4.3635
PM7_Electronigativity_ev	4.3635
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	2.6316699723565997
OPENEYE_Name	[(2~{R},3~{S},4~{S})-5-[(5-amino-2,4-dioxo-1~{H}-pyrimidin-6-yl)amino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate
SMILES	c1(c([nH]c(=O)[nH]c1=O)NCC(C(C(COP(=O)(O)O)O)O)O)N
Canonical_SMILES	O=c1[nH]c(NC[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c(c(=O)[nH]1)N
InChI	1/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/f/h11-13,19-20H
InChI_3D	1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/t3-,4+,6-/m0/s1
AuxInfo	1/1/N:5,6,7,8,1,9,2,3,4,12,13,10,11,17,18,19,14,15,16,20,21,22,23/E:(19,20,21)/F:5,6,7,8,1,9,2,3,4,12,13,10,11,17,18,19,14,15,20,21,16,22,23/E:(19,20)/rA:40cCCCCCCCCCNNNNOOOOOOOOOPHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7s8;s2s4;s3s4;s1;s2s5;d3;d4;;s7;s8;s9;;;s6;d16s20s21s22;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s13;s17;s18;s19;s20;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8704,2.5026,0;-.8819,6.5026,0;-.8732,3.5026,0;-.879,5.5026,0;-.8761,4.5026,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8906,9.5026,0;.1268,3.5055,0;.121,5.5055,0;-1.8761,4.4997,0;.1123,8.5055,0;-1.8877,8.4997,0;-.8848,7.5026,0;-.8877,8.5026,0;-1.3704,2.5011,0;-.3704,2.504,0;-1.3819,6.5011,0;-.3819,6.504,0;-1.3732,3.5011,0;-1.379,5.5011,0;-.3761,4.504,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-1.2998,1.2513,0;.378,3.0732,0;.3697,5.9392,0;-2.1249,4.066,0;.3611,8.9392,0;-2.1364,8.0659,0;
Duplicates	ChEBI18247
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18247.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18247.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18247.sdf