CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28074_s0 (8007)

Formula C₁₀H₁₂N₅O₅P

MW 313.21

InChIKey JPSAGYMKJFUKAV-ROMNVGSANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP 1.0072

PSA 147.32

MR 70.0324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.89844

PM7_Total_Energy_ev -3974.46747

PM7_Electronic_Energy_ev -26325.67272

PM7_Dipole_Debye 1.99081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 281.29

PM7_COSMO_Volue_cubic_ang 310.93

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.890804227720394

OPENEYE_Name 9-[(2~{R},4~{a}~{S},6~{R},7~{a}~{S})-2-hydroxy-2-oxo-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-9-ium-7-id-6-amine

SMILES c1[n-]c2c([n+]1C3CC4C(O3)COP(=O)(O4)O)ncnc2N

Canonical_SMILES Nc1ncnc2c1[nH]cn2[C@@H]1O[C@@H]2[C@H](C1)O[P@@](=O)(OC2)O

InChI 1/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H3,11,12,13,16,17)/f/h16H,11H2

InChI_3D 1S/C10H13N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7,14H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6-,7+/m0/s1

AuxInfo 1/6/N:6,7,2,1,8,9,10,3,5,4,15,13,12,11,14,16,20,17,18,19,21/E:(16,17)/F:6,7,2,1,8,9,10,3,5,4,15,13,12,11,14,20,16,17,18,19,21/rA:33cCCCCCCCCCCN-NNN+NOOOOOPHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7s8;s6;s1s3;d2s4;s2d5;d1s4s10;s5;;s7;s9s10;s8;;d16s17s19s20;s1;s2;s6;s6;s7;s7;s8;s9;s10;s15;s15;s20;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.6382,-3.6497,0;.2271,-4.5745,0;1.9642,-4.398,0;1.0442,-3.9882,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.9772,-6.6767,0;.3379,-5.574,0;1.1498,-2.9867,0;2.0647,-5.3929,0;.6982,-6.8127,0;1.2567,-5.9832,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.0428,-3.3558,0;2.9727,-4.0213,0;-.2533,-4.7132,0;.0088,-4.1246,0;1.559,-4.691,0;.612,-3.7369,0;2.5916,-2.574,0;-.433,1.25,0;.433,1.25,0;.9177,-7.262,0;

Duplicates ChEBI28074_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28074_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28074_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28074_s0.sdf

Formula	C₁₀H₁₂N₅O₅P
MW	313.21
InChIKey	JPSAGYMKJFUKAV-ROMNVGSANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	1.0072
PSA	147.32
MR	70.0324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.89844
PM7_Total_Energy_ev	-3974.46747
PM7_Electronic_Energy_ev	-26325.67272
PM7_Dipole_Debye	1.99081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	281.29
PM7_COSMO_Volue_cubic_ang	310.93
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.890804227720394
OPENEYE_Name	9-[(2~{R},4~{a}~{S},6~{R},7~{a}~{S})-2-hydroxy-2-oxo-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-9-ium-7-id-6-amine
SMILES	c1[n-]c2c([n+]1C3CC4C(O3)COP(=O)(O4)O)ncnc2N
Canonical_SMILES	Nc1ncnc2c1[nH]cn2[C@@H]1O[C@@H]2[C@H](C1)O[P@@](=O)(OC2)O
InChI	1/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H3,11,12,13,16,17)/f/h16H,11H2
InChI_3D	1S/C10H13N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7,14H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6-,7+/m0/s1
AuxInfo	1/6/N:6,7,2,1,8,9,10,3,5,4,15,13,12,11,14,16,20,17,18,19,21/E:(16,17)/F:6,7,2,1,8,9,10,3,5,4,15,13,12,11,14,20,16,17,18,19,21/rA:33cCCCCCCCCCCN-NNN+NOOOOOPHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7s8;s6;s1s3;d2s4;s2d5;d1s4s10;s5;;s7;s9s10;s8;;d16s17s19s20;s1;s2;s6;s6;s7;s7;s8;s9;s10;s15;s15;s20;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.6382,-3.6497,0;.2271,-4.5745,0;1.9642,-4.398,0;1.0442,-3.9882,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.9772,-6.6767,0;.3379,-5.574,0;1.1498,-2.9867,0;2.0647,-5.3929,0;.6982,-6.8127,0;1.2567,-5.9832,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.0428,-3.3558,0;2.9727,-4.0213,0;-.2533,-4.7132,0;.0088,-4.1246,0;1.559,-4.691,0;.612,-3.7369,0;2.5916,-2.574,0;-.433,1.25,0;.433,1.25,0;.9177,-7.262,0;
Duplicates	ChEBI28074_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28074_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28074_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28074_s0.sdf