CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194121_s0_t0 (107441)

Formula C₁₂H₁₄N₅O₁₁PS

MW 467.3

InChIKey IJLPEUKRSVSABV-ZUBFSVGXNA-M

Entry_Date 2023-11-01

Net_Charge -2

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 4

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 1

XLogP3 0

XLogP -5.69

logP -0.5481

PSA 267.6

MR 94.8198

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -483.33779

PM7_Total_Energy_ev -6198.36536

PM7_Electronic_Energy_ev -51238.68037

PM7_Dipole_Debye 14.12164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.106

PM7_LUMO_Energy_ev 4.347

PM7_COSMO_Area_square_ang 346.16

PM7_COSMO_Volue_cubic_ang 436.57

PM7_Electron_Affinity_ev -4.347

PM7_Ionization_Energy_ev 3.106

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev 0.6205

PM7_Electronigativity_ev -0.6205

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 0.05165976787870656

OPENEYE_Name 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-2-oxo-ethanesulfonate

SMILES c1[n-]c(c-2nc[n+](c2n1)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)n1cnc2c1nc[nH]c2N)O)CS(=O)(=O)O

InChI 1/C12H15N5O11PS/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,(H3-,13,14,15,21,22,23,24,25)/q-1/p-1/fC12H14N5O11PS/h13H2/q-2

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/h3-5,8-9,12,19-20H,1-2,13H2,(H,14,15)(H,21,22)(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:14-1,30.6/rA:44cCCCCCCCCCCCCN-NNN+NO-O-OOOOOOOOOPSHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s6;s9;s1s4;d1s5;d2s3;s2d5s10;s4;;;d6;;;;s9s10;s7;s8;s6;s12;s18d21s27s28;s11s19d22d23;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;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;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI194121_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194121_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194121_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194121_s0_t0.sdf

Formula	C₁₂H₁₄N₅O₁₁PS
MW	467.3
InChIKey	IJLPEUKRSVSABV-ZUBFSVGXNA-M
Entry_Date	2023-11-01
Net_Charge	-2
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	4
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	1
XLogP3	0
XLogP	-5.69
logP	-0.5481
PSA	267.6
MR	94.8198
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-483.33779
PM7_Total_Energy_ev	-6198.36536
PM7_Electronic_Energy_ev	-51238.68037
PM7_Dipole_Debye	14.12164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.106
PM7_LUMO_Energy_ev	4.347
PM7_COSMO_Area_square_ang	346.16
PM7_COSMO_Volue_cubic_ang	436.57
PM7_Electron_Affinity_ev	-4.347
PM7_Ionization_Energy_ev	3.106
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	0.6205
PM7_Electronigativity_ev	-0.6205
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	0.05165976787870656
OPENEYE_Name	2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-2-oxo-ethanesulfonate
SMILES	c1[n-]c(c-2nc[n+](c2n1)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)n1cnc2c1nc[nH]c2N)O)CS(=O)(=O)O
InChI	1/C12H15N5O11PS/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,(H3-,13,14,15,21,22,23,24,25)/q-1/p-1/fC12H14N5O11PS/h13H2/q-2
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/h3-5,8-9,12,19-20H,1-2,13H2,(H,14,15)(H,21,22)(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:14-1,30.6/rA:44cCCCCCCCCCCCCN-NNN+NO-O-OOOOOOOOOPSHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s6;s9;s1s4;d1s5;d2s3;s2d5s10;s4;;;d6;;;;s9s10;s7;s8;s6;s12;s18d21s27s28;s11s19d22d23;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;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;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI194121_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194121_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194121_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194121_s0_t0.sdf