CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05973 (5616)

Formula C₁₀H₁₂N₄O₈S

MW 348.29

InChIKey IGYLPKLXFDOQGM-YDKJUMFQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.68

logP -1.361

PSA 185.24

MR 71.5541

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.70843

PM7_Total_Energy_ev -4672.9285

PM7_Electronic_Energy_ev -31973.42951

PM7_Dipole_Debye 7.86045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 305.7

PM7_COSMO_Volue_cubic_ang 343.58

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 3.0342725350480824

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-yl]methyl hydrogen sulfate

SMILES c1nc2c(n1C3C(C(C(O3)COS(=O)(=O)O)O)O)nc[nH]c2=O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COS(=O)(=O)O

InChI 1/C10H12N4O8S/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H,18,19,20)/f/h12,18H

InChI_3D 1S/C10H12N4O8S/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H,18,19,20)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,4,1,8,2,6,7,3,5,9,12,14,11,13,19,20,15,16,17,21,22,18,23/E:(18,19,20)/F:10,4,1,8,2,6,7,3,5,9,12,14,11,13,19,20,15,21,16,17,22,18,23/E:(19,20)/CRV:23.6/rA:35cCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d1s2;s3d4;s1s3s9;s4s5;d5;;;s8s9;s6;s7;;s10;d16d17s21s22;s1;s4;s6;s7;s8;s9;s10;s10;s14;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;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;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;6.9765,-1.0065,0;5.4937,.3355,0;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;2.9178,-1.0115,0;-1.3007,-1.7643,0;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;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;7.3949,.3008,0;

Duplicates DB05973

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05973.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05973.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05973.sdf

Formula	C₁₀H₁₂N₄O₈S
MW	348.29
InChIKey	IGYLPKLXFDOQGM-YDKJUMFQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.68
logP	-1.361
PSA	185.24
MR	71.5541
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.70843
PM7_Total_Energy_ev	-4672.9285
PM7_Electronic_Energy_ev	-31973.42951
PM7_Dipole_Debye	7.86045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	305.7
PM7_COSMO_Volue_cubic_ang	343.58
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	3.0342725350480824
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-yl]methyl hydrogen sulfate
SMILES	c1nc2c(n1C3C(C(C(O3)COS(=O)(=O)O)O)O)nc[nH]c2=O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COS(=O)(=O)O
InChI	1/C10H12N4O8S/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H,18,19,20)/f/h12,18H
InChI_3D	1S/C10H12N4O8S/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H,18,19,20)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,4,1,8,2,6,7,3,5,9,12,14,11,13,19,20,15,16,17,21,22,18,23/E:(18,19,20)/F:10,4,1,8,2,6,7,3,5,9,12,14,11,13,19,20,15,21,16,17,22,18,23/E:(19,20)/CRV:23.6/rA:35cCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d1s2;s3d4;s1s3s9;s4s5;d5;;;s8s9;s6;s7;;s10;d16d17s21s22;s1;s4;s6;s7;s8;s9;s10;s10;s14;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;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;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;6.9765,-1.0065,0;5.4937,.3355,0;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;2.9178,-1.0115,0;-1.3007,-1.7643,0;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;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;7.3949,.3008,0;
Duplicates	DB05973
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05973.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05973.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05973.sdf