CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04651 (4964)

Formula C₂₀H₃₀N₇O₈PS

MW 559.53

InChIKey KBOGUFFJCBPJEH-TUTRZVMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 7

ONatoms 15

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.48

logP 1.1259

PSA 251.31

MR 138.963

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.09043

PM7_Total_Energy_ev -6882.30758

PM7_Electronic_Energy_ev -70764.1159

PM7_Dipole_Debye 4.4811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 422.26

PM7_COSMO_Volue_cubic_ang 609.8

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.5755

PM7_Electronigativity_ev 4.5755

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.638336515437933

OPENEYE_Name 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OCCCCCC4C5C(CS4)NC(=O)N5)O)O

Canonical_SMILES O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCCO[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O

InChI 1/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/f/h25-26,31H,21H2

InChI_3D 1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1

AuxInfo 1/1/N:18,17,19,16,20,15,7,1,2,8,12,13,9,3,10,11,5,4,14,6,27,22,21,23,25,26,24,31,32,28,29,33,35,34,30,36,37/E:(31,32)/F:18,17,19,16,20,15,7,1,2,8,12,13,9,3,10,11,5,4,14,6,27,22,21,23,25,26,24,31,32,28,33,29,35,34,30,36,37/rA:67cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s8;;s10;s10;s9;s11;s12;s13;s16;s17;s18;s19;d1s4;s1d5;d2s3;s2s4s14;s6s8;s6s9;s5;d6;;s12s14;s10;s11;;s15;s20;d29s33s34s35;s7s13;s1;s2;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s26;s27;s27;s31;s32;s33;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-10.0863,-4.8851,0;-7.8158,-3.5662,0;-8.6857,-4.0748,0;-8.4768,-5.0528,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;-7.4769,-5.1573,0;2.1348,-2.7774,0;.512,-5.6468,0;-5.8123,-5.6974,0;-4.8611,-6.006,0;-3.9099,-6.3147,0;-2.9588,-6.6233,0;-2.0076,-6.9319,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-9.6804,-3.9711,0;-9.3424,-5.5535,0;0,1,0;-11.0643,-5.0939,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.4138,-8.5003,0;.2034,-6.598,0;-1.0564,-7.2405,0;-.1052,-7.5492,0;-7.0682,-4.2385,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-8.1113,-3.1629,0;-7.445,-3.2308,0;-8.7912,-3.5861,0;-8.3725,-5.5418,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;-7.5806,-5.6465,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-5.658,-5.2218,0;-5.9666,-6.173,0;-4.7068,-5.5305,0;-5.0154,-6.4816,0;-3.7556,-5.8391,0;-4.0642,-6.7903,0;-2.8044,-6.1477,0;-3.1131,-7.0989,0;-1.8533,-6.4563,0;-2.1619,-7.4075,0;-9.9307,-3.5383,0;-9.3942,-6.0509,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.0791,-8.8718,0;

Duplicates DB04651

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04651.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04651.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04651.sdf

Formula	C₂₀H₃₀N₇O₈PS
MW	559.53
InChIKey	KBOGUFFJCBPJEH-TUTRZVMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	7
ONatoms	15
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.48
logP	1.1259
PSA	251.31
MR	138.963
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.09043
PM7_Total_Energy_ev	-6882.30758
PM7_Electronic_Energy_ev	-70764.1159
PM7_Dipole_Debye	4.4811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	422.26
PM7_COSMO_Volue_cubic_ang	609.8
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.5755
PM7_Electronigativity_ev	4.5755
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.638336515437933
OPENEYE_Name	5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OCCCCCC4C5C(CS4)NC(=O)N5)O)O
Canonical_SMILES	O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCCO[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O
InChI	1/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/f/h25-26,31H,21H2
InChI_3D	1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
AuxInfo	1/1/N:18,17,19,16,20,15,7,1,2,8,12,13,9,3,10,11,5,4,14,6,27,22,21,23,25,26,24,31,32,28,29,33,35,34,30,36,37/E:(31,32)/F:18,17,19,16,20,15,7,1,2,8,12,13,9,3,10,11,5,4,14,6,27,22,21,23,25,26,24,31,32,28,33,29,35,34,30,36,37/rA:67cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s8;;s10;s10;s9;s11;s12;s13;s16;s17;s18;s19;d1s4;s1d5;d2s3;s2s4s14;s6s8;s6s9;s5;d6;;s12s14;s10;s11;;s15;s20;d29s33s34s35;s7s13;s1;s2;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s26;s27;s27;s31;s32;s33;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-10.0863,-4.8851,0;-7.8158,-3.5662,0;-8.6857,-4.0748,0;-8.4768,-5.0528,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;-7.4769,-5.1573,0;2.1348,-2.7774,0;.512,-5.6468,0;-5.8123,-5.6974,0;-4.8611,-6.006,0;-3.9099,-6.3147,0;-2.9588,-6.6233,0;-2.0076,-6.9319,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-9.6804,-3.9711,0;-9.3424,-5.5535,0;0,1,0;-11.0643,-5.0939,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.4138,-8.5003,0;.2034,-6.598,0;-1.0564,-7.2405,0;-.1052,-7.5492,0;-7.0682,-4.2385,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-8.1113,-3.1629,0;-7.445,-3.2308,0;-8.7912,-3.5861,0;-8.3725,-5.5418,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;-7.5806,-5.6465,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-5.658,-5.2218,0;-5.9666,-6.173,0;-4.7068,-5.5305,0;-5.0154,-6.4816,0;-3.7556,-5.8391,0;-4.0642,-6.7903,0;-2.8044,-6.1477,0;-3.1131,-7.0989,0;-1.8533,-6.4563,0;-2.1619,-7.4075,0;-9.9307,-3.5383,0;-9.3942,-6.0509,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.0791,-8.8718,0;
Duplicates	DB04651
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04651.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04651.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04651.sdf