CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03376_p0 (3662)

Formula C₁₃H₁₉N₇O₇S

MW 417.4

InChIKey CWWYMWDIYBJVLP-ZQWNFEKENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -3.68

logP -0.4943

PSA 226.18

MR 91.6911

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.35552

PM7_Total_Energy_ev -5399.49648

PM7_Electronic_Energy_ev -45004.44843

PM7_Dipole_Debye 2.94631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 349.82

PM7_COSMO_Volue_cubic_ang 435.35

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 3.1432298743601677

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ~{N}-[(2~{S})-2-aminopropanoyl]sulfamate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COS(=O)(=O)NC(=O)C(C)N)O)O

Canonical_SMILES O=C([C@@H](N)C)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/f/h19H,15H2

InChI_3D 1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1

AuxInfo 1/1/N:11,12,1,2,13,9,3,7,8,5,4,6,10,19,18,15,14,16,20,17,25,26,21,22,23,27,24,28/E:(24,25)/F:m/E:m/CRV:28.6/rA:47cCCCCCCCCCCCCCNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;s6s11;d1s4;s1d5;d2s3;s2s4s10;s5;s13;s6;d6;;;s9s10;s7;s8;s12;s20d22d23s27;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s18;s18;s19;s19;s20;s25;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.2556,-9.2432,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.3616,-11.1456,0;.512,-5.6468,0;-.053,-10.1944,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.8982,-10.503,0;-.4138,-8.5003,0;1.2337,-9.0349,0;-1.0564,-7.2405,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.114,-11.2999,0;-.8372,-10.9913,0;-.5159,-11.6212,0;.9876,-5.8011,0;.0365,-5.4925,0;-.5286,-10.0401,0;-.433,1.25,0;.433,1.25,0;1.2696,-10.1683,0;1.0023,-10.9921,0;-.9028,-8.6045,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates DB03376_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03376_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03376_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03376_p0.sdf

Formula	C₁₃H₁₉N₇O₇S
MW	417.4
InChIKey	CWWYMWDIYBJVLP-ZQWNFEKENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-3.68
logP	-0.4943
PSA	226.18
MR	91.6911
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.35552
PM7_Total_Energy_ev	-5399.49648
PM7_Electronic_Energy_ev	-45004.44843
PM7_Dipole_Debye	2.94631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	349.82
PM7_COSMO_Volue_cubic_ang	435.35
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	3.1432298743601677
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ~{N}-[(2~{S})-2-aminopropanoyl]sulfamate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COS(=O)(=O)NC(=O)C(C)N)O)O
Canonical_SMILES	O=C([C@@H](N)C)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/f/h19H,15H2
InChI_3D	1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
AuxInfo	1/1/N:11,12,1,2,13,9,3,7,8,5,4,6,10,19,18,15,14,16,20,17,25,26,21,22,23,27,24,28/E:(24,25)/F:m/E:m/CRV:28.6/rA:47cCCCCCCCCCCCCCNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;s6s11;d1s4;s1d5;d2s3;s2s4s10;s5;s13;s6;d6;;;s9s10;s7;s8;s12;s20d22d23s27;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s18;s18;s19;s19;s20;s25;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.2556,-9.2432,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.3616,-11.1456,0;.512,-5.6468,0;-.053,-10.1944,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.8982,-10.503,0;-.4138,-8.5003,0;1.2337,-9.0349,0;-1.0564,-7.2405,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.114,-11.2999,0;-.8372,-10.9913,0;-.5159,-11.6212,0;.9876,-5.8011,0;.0365,-5.4925,0;-.5286,-10.0401,0;-.433,1.25,0;.433,1.25,0;1.2696,-10.1683,0;1.0023,-10.9921,0;-.9028,-8.6045,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	DB03376_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03376_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03376_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03376_p0.sdf