CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02844_p0 (3113)

Formula C₁₈H₂₉N₇O₃S

MW 423.53

InChIKey SUUGLGYBZXSJAA-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 2.1044

PSA 196.65

MR 112.5

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.06782

PM7_Total_Energy_ev -4967.47915

PM7_Electronic_Energy_ev -45080.58086

PM7_Dipole_Debye 4.98642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 397.83

PM7_COSMO_Volue_cubic_ang 502.21

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 2.6745306128677817

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-2-[[(1~{Z})-6-amino-1-(2-aminoethylidene)hexyl]sulfanylmethyl]-5-(6-aminopurin-9-yl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CSC(=CCN)CCCCCN)O)O

Canonical_SMILES NCCCCC/C(=C/CN)/SC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/f/h21H2

InChI_3D 1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/b11-5-/t12-,14-,15-,18-/m1/s1

AuxInfo 1/1/N:16,15,17,13,6,18,12,14,1,2,7,10,3,8,9,5,4,11,25,24,23,20,19,21,22,27,28,26,29/F:m/rA:58cCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;;s8;s8;s9;s6;s7;s10;s13;s15;s16;s17;d1s4;s1d5;d2s3;s2s4s11;s5;s12;s18;s10s11;s8;s9;s7s14;s1;s2;s6;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;s24;s25;s25;s27;s28;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.0833,-7.7575,0;-.7746,-6.8063,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-2.0613,-7.9658,0;-1.4441,-6.0634,0;.512,-5.6468,0;-2.1135,-5.3206,0;-2.783,-4.5777,0;-3.4524,-3.8348,0;-4.1218,-3.092,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-3.0394,-8.1741,0;-4.7913,-2.3491,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.7485,-8.1289,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-2.1655,-7.4768,0;-1.9572,-8.4548,0;-1.8155,-6.3981,0;-1.0726,-5.7287,0;.9876,-5.8011,0;.0365,-5.4925,0;-2.4849,-5.6553,0;-1.7421,-4.9858,0;-3.1544,-4.9124,0;-2.4115,-4.243,0;-3.8238,-4.1695,0;-3.081,-3.5001,0;-4.4933,-3.4267,0;-3.7504,-2.7572,0;-.433,1.25,0;.433,1.25,0;-3.3741,-7.8027,0;-3.1937,-8.6497,0;-5.2803,-2.4532,0;-4.637,-1.8735,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates DB02844_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02844_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02844_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02844_p0.sdf

Formula	C₁₈H₂₉N₇O₃S
MW	423.53
InChIKey	SUUGLGYBZXSJAA-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	2.1044
PSA	196.65
MR	112.5
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.06782
PM7_Total_Energy_ev	-4967.47915
PM7_Electronic_Energy_ev	-45080.58086
PM7_Dipole_Debye	4.98642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	397.83
PM7_COSMO_Volue_cubic_ang	502.21
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	2.6745306128677817
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-2-[[(1~{Z})-6-amino-1-(2-aminoethylidene)hexyl]sulfanylmethyl]-5-(6-aminopurin-9-yl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CSC(=CCN)CCCCCN)O)O
Canonical_SMILES	NCCCCC/C(=C/CN)/SC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/f/h21H2
InChI_3D	1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/b11-5-/t12-,14-,15-,18-/m1/s1
AuxInfo	1/1/N:16,15,17,13,6,18,12,14,1,2,7,10,3,8,9,5,4,11,25,24,23,20,19,21,22,27,28,26,29/F:m/rA:58cCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;;s8;s8;s9;s6;s7;s10;s13;s15;s16;s17;d1s4;s1d5;d2s3;s2s4s11;s5;s12;s18;s10s11;s8;s9;s7s14;s1;s2;s6;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;s24;s25;s25;s27;s28;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.0833,-7.7575,0;-.7746,-6.8063,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-2.0613,-7.9658,0;-1.4441,-6.0634,0;.512,-5.6468,0;-2.1135,-5.3206,0;-2.783,-4.5777,0;-3.4524,-3.8348,0;-4.1218,-3.092,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-3.0394,-8.1741,0;-4.7913,-2.3491,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.7485,-8.1289,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-2.1655,-7.4768,0;-1.9572,-8.4548,0;-1.8155,-6.3981,0;-1.0726,-5.7287,0;.9876,-5.8011,0;.0365,-5.4925,0;-2.4849,-5.6553,0;-1.7421,-4.9858,0;-3.1544,-4.9124,0;-2.4115,-4.243,0;-3.8238,-4.1695,0;-3.081,-3.5001,0;-4.4933,-3.4267,0;-3.7504,-2.7572,0;-.433,1.25,0;.433,1.25,0;-3.3741,-7.8027,0;-3.1937,-8.6497,0;-5.2803,-2.4532,0;-4.637,-1.8735,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	DB02844_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02844_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02844_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02844_p0.sdf