CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194121_s0_t1 (107442)

Formula C₁₂H₁₅N₅O₁₁PS

MW 468.31

InChIKey KJEIWCOCWFQRPE-LVSKFWJANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 16

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 1

XLogP3 0

XLogP -5.22

logP -0.5481

PSA 267.6

MR 94.8198

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -492.36014

PM7_Total_Energy_ev -6211.873

PM7_Electronic_Energy_ev -52478.02838

PM7_Dipole_Debye 13.64658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.151

PM7_LUMO_Energy_ev 1.123

PM7_COSMO_Area_square_ang 331.44

PM7_COSMO_Volue_cubic_ang 432.69

PM7_Electron_Affinity_ev -1.123

PM7_Ionization_Energy_ev 6.151

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -2.514

PM7_Electronigativity_ev 2.514

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 0.8688748968930438

OPENEYE_Name 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-2-oxo-ethanesulfonate

SMILES c1nc(c2c(n1)[n+](c[nH]2)C3C(C(C(O3)COP(=O)([O-])OC(=O)CS(=O)(=O)[O-])O)O)N

Canonical_SMILES O=C(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O)CS(=O)(=O)O

InChI 1/C12H16N5O11PS/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(27-12)1-26-29(21,22)28-6(18)2-30(23,24)25/h3-5,8-9,12,19-20H,1-2H2,(H4,13,14,15,21,22,23,24,25)/p-1/fC12H15N5O11PS/h16H,13H2/q-1

InChI_3D 1S/C12H17N5O11PS/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(27-12)1-26-29(21,22)28-6(18)2-30(23,24)25/h3-5,8-9,12,16,19-20H,1-2H2,(H,21,22)(H2,13,14,15)(H,23,24,25)/t5-,8-,9-,12-/m1/s1

AuxInfo 1/6/N:12,11,1,2,9,6,3,7,8,4,5,10,17,13,14,15,16,20,25,26,18,21,19,22,23,28,24,27,29,30/E:(21,22)(23,24,25)/F:m/E:m/CRV:30.6/rA:45cCCCCCCCCCCCCNNNN+NO-O-OOOOOOOOOPSHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s6;s9;d1s4;s1d5;s2s3;d2s5s10;s4;;;d6;;;;s9s10;s7;s8;s6;s12;s18d21s27s28;s11s19d22d23;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s15;s17;s17;s25;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.8837,.1956,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;8.5547,.937,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9765,-1.0065,0;9.8968,2.4199,0;8.1903,-.7563,0;5.4937,.3355,0;9.9672,1.0074,0;8.4843,2.3495,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;9.2258,1.6785,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;8.9255,.6015,0;8.184,1.2725,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI194121_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194121_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194121_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194121_s0_t1.sdf

Formula	C₁₂H₁₅N₅O₁₁PS
MW	468.31
InChIKey	KJEIWCOCWFQRPE-LVSKFWJANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	16
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	1
XLogP3	0
XLogP	-5.22
logP	-0.5481
PSA	267.6
MR	94.8198
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-492.36014
PM7_Total_Energy_ev	-6211.873
PM7_Electronic_Energy_ev	-52478.02838
PM7_Dipole_Debye	13.64658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.151
PM7_LUMO_Energy_ev	1.123
PM7_COSMO_Area_square_ang	331.44
PM7_COSMO_Volue_cubic_ang	432.69
PM7_Electron_Affinity_ev	-1.123
PM7_Ionization_Energy_ev	6.151
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-2.514
PM7_Electronigativity_ev	2.514
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	0.8688748968930438
OPENEYE_Name	2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-2-oxo-ethanesulfonate
SMILES	c1nc(c2c(n1)[n+](c[nH]2)C3C(C(C(O3)COP(=O)([O-])OC(=O)CS(=O)(=O)[O-])O)O)N
Canonical_SMILES	O=C(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O)CS(=O)(=O)O
InChI	1/C12H16N5O11PS/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(27-12)1-26-29(21,22)28-6(18)2-30(23,24)25/h3-5,8-9,12,19-20H,1-2H2,(H4,13,14,15,21,22,23,24,25)/p-1/fC12H15N5O11PS/h16H,13H2/q-1
InChI_3D	1S/C12H17N5O11PS/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(27-12)1-26-29(21,22)28-6(18)2-30(23,24)25/h3-5,8-9,12,16,19-20H,1-2H2,(H,21,22)(H2,13,14,15)(H,23,24,25)/t5-,8-,9-,12-/m1/s1
AuxInfo	1/6/N:12,11,1,2,9,6,3,7,8,4,5,10,17,13,14,15,16,20,25,26,18,21,19,22,23,28,24,27,29,30/E:(21,22)(23,24,25)/F:m/E:m/CRV:30.6/rA:45cCCCCCCCCCCCCNNNN+NO-O-OOOOOOOOOPSHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s6;s9;d1s4;s1d5;s2s3;d2s5s10;s4;;;d6;;;;s9s10;s7;s8;s6;s12;s18d21s27s28;s11s19d22d23;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s15;s17;s17;s25;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.8837,.1956,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;8.5547,.937,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9765,-1.0065,0;9.8968,2.4199,0;8.1903,-.7563,0;5.4937,.3355,0;9.9672,1.0074,0;8.4843,2.3495,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;9.2258,1.6785,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;8.9255,.6015,0;8.184,1.2725,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI194121_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194121_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194121_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194121_s0_t1.sdf