CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2332_t0 (555)

Formula C₁₀H₁₃N₄O₇PS

MW 364.27

InChIKey ZKRFOXLVOKTUTA-PRLNNCRQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.73

logP -1.1565

PSA 208.66

MR 76.4317

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.07644

PM7_Total_Energy_ev -4569.64783

PM7_Electronic_Energy_ev -32573.5067

PM7_Dipole_Debye 3.35148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -1.383

PM7_COSMO_Area_square_ang 304.88

PM7_COSMO_Volue_cubic_ang 361.28

PM7_Electron_Affinity_ev 1.383

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -5.267

PM7_Electronigativity_ev 5.267

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 3.5712266992790935

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-sulfanylpurin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(c(n1)S)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2S)COP(=O)(O)O

InChI 1/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/f/h17-18,23H

InChI_3D 1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,6,7,4,5,9,11,12,13,14,17,18,15,19,20,21,16,22,23/E:(17,18,19)/F:10,1,2,8,3,6,7,4,5,9,11,12,13,14,17,18,19,20,15,21,16,22,23/E:(17,18)/rA:36cCCCCCCCCCCNNNNOOOOOOOPSHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;;s8s9;s6;s7;;;s10;d15s19s20s21;s5;s1;s2;s6;s7;s8;s9;s10;s10;s17;s18;s19;s20;s23;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;0,1,0;-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;5.2638,-2.1539,0;4.5223,-1.4829,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;-.433,1.25,0;

Duplicates ChEBI2332_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2332_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2332_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2332_t0.sdf

Formula	C₁₀H₁₃N₄O₇PS
MW	364.27
InChIKey	ZKRFOXLVOKTUTA-PRLNNCRQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.73
logP	-1.1565
PSA	208.66
MR	76.4317
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.07644
PM7_Total_Energy_ev	-4569.64783
PM7_Electronic_Energy_ev	-32573.5067
PM7_Dipole_Debye	3.35148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-1.383
PM7_COSMO_Area_square_ang	304.88
PM7_COSMO_Volue_cubic_ang	361.28
PM7_Electron_Affinity_ev	1.383
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-5.267
PM7_Electronigativity_ev	5.267
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	3.5712266992790935
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-sulfanylpurin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(c(n1)S)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2S)COP(=O)(O)O
InChI	1/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/f/h17-18,23H
InChI_3D	1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,6,7,4,5,9,11,12,13,14,17,18,15,19,20,21,16,22,23/E:(17,18,19)/F:10,1,2,8,3,6,7,4,5,9,11,12,13,14,17,18,19,20,15,21,16,22,23/E:(17,18)/rA:36cCCCCCCCCCCNNNNOOOOOOOPSHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;;s8s9;s6;s7;;;s10;d15s19s20s21;s5;s1;s2;s6;s7;s8;s9;s10;s10;s17;s18;s19;s20;s23;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;0,1,0;-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;5.2638,-2.1539,0;4.5223,-1.4829,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;-.433,1.25,0;
Duplicates	ChEBI2332_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2332_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2332_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2332_t0.sdf