CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12564 (10333)

Formula C₂₇H₄₃F₂N₃O₅

MW 527.65

InChIKey HESSNRGIEVBPRB-QDIHOGQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 20

Unbranched_Chain 17

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.61

logP 5.881

PSA 116.67

MR 141.001

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.14538

PM7_Total_Energy_ev -6864.70927

PM7_Electronic_Energy_ev -72197.58094

PM7_Dipole_Debye 5.77413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev -0.268

PM7_COSMO_Area_square_ang 465.33

PM7_COSMO_Volue_cubic_ang 688.04

PM7_Electron_Affinity_ev 0.268

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 9.168

PM7_Global_Hardness_ev 4.584

PM7_Global_Softness_ev 0.2181500872600349

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -1.146

PM7_Electrophilicity_ev 2.5678342059336825

OPENEYE_Name [(2~{R},3~{R},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-tetrahydrofuran-2-yl]methyl (~{E})-octadec-9-enoate

SMILES c1cn(c(=O)nc1N)C2C(C(C(O2)COC(=O)CCCCCCCC=CCCCCCCCC)O)(F)F

Canonical_SMILES CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(nc1=O)N

InChI 1/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/f/h30H2

InChI_3D 1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1

AuxInfo 1/1/N:12,17,21,25,27,23,19,14,6,5,13,18,22,26,24,20,15,1,2,16,9,3,7,8,10,4,11,36,37,30,28,29,32,34,31,35,33/E:(28,29)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;;;s8;;s8s10;;s5;s6;s7;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22s24;s23s25;d3s4;s2s4s10;s3;d4;d7;s9s10;s8;s7s16;s11;s11;s1;s2;s5;s6;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s30;s34;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;8.1768,12.9372,0;9.1714,12.8331,0;3.4775,6.4629,0;1.5273,3.9942,0;2.2693,3.324,0;.8674,2.5126,0;.6605,3.4926,0;12.4287,5.5263,0;7.5894,12.1279,0;9.5786,11.9198,0;4.065,7.2722,0;3.2973,4.7402,0;12.0215,6.4397,0;7.002,11.3186,0;9.9857,11.0064,0;4.6524,8.0815,0;11.6144,7.353,0;6.4146,10.5093,0;10.3929,10.0931,0;5.2398,8.8908,0;11.2072,8.2664,0;5.8272,9.7001,0;10.8,9.1797,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.483,6.567,0;1.8666,2.4083,0;.4984,5.4098,0;3.8847,5.5495,0;-.2907,3.1841,0;.2535,4.406,0;-.4327,-.2506,0;-.4337,1.2538,0;7.9732,13.3939,0;9.4651,13.2378,0;1.8991,4.3285,0;2.703,3.0751,0;.3701,2.4607,0;11.972,5.3227,0;12.8854,5.7299,0;12.6323,5.0696,0;7.9941,11.8342,0;7.1848,12.4216,0;9.1219,11.7162,0;10.0352,12.1234,0;3.6603,7.5659,0;4.4696,6.9785,0;2.8926,5.034,0;3.7019,4.4465,0;12.4782,6.6432,0;11.5648,6.2361,0;7.4066,11.0249,0;6.5974,11.6123,0;9.529,10.8029,0;10.4424,11.21,0;4.2477,8.3752,0;5.057,7.7878,0;12.071,7.5566,0;11.1577,7.1494,0;6.8192,10.2156,0;6.0099,10.8031,0;9.9362,9.8895,0;10.8496,10.2967,0;4.8351,9.1845,0;5.6444,8.5971,0;11.6639,8.4699,0;10.7505,8.0628,0;6.2318,9.4064,0;5.4225,9.9938,0;10.3434,8.9761,0;11.2567,9.3833,0;.4344,-1.7476,0;1.3004,-1.7476,0;.7017,5.8666,0;

Duplicates DB12564

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12564.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12564.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12564.sdf

Formula	C₂₇H₄₃F₂N₃O₅
MW	527.65
InChIKey	HESSNRGIEVBPRB-QDIHOGQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	20
Unbranched_Chain	17
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.61
logP	5.881
PSA	116.67
MR	141.001
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.14538
PM7_Total_Energy_ev	-6864.70927
PM7_Electronic_Energy_ev	-72197.58094
PM7_Dipole_Debye	5.77413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	-0.268
PM7_COSMO_Area_square_ang	465.33
PM7_COSMO_Volue_cubic_ang	688.04
PM7_Electron_Affinity_ev	0.268
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	9.168
PM7_Global_Hardness_ev	4.584
PM7_Global_Softness_ev	0.2181500872600349
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-1.146
PM7_Electrophilicity_ev	2.5678342059336825
OPENEYE_Name	[(2~{R},3~{R},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-tetrahydrofuran-2-yl]methyl (~{E})-octadec-9-enoate
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)COC(=O)CCCCCCCC=CCCCCCCCC)O)(F)F
Canonical_SMILES	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(nc1=O)N
InChI	1/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/f/h30H2
InChI_3D	1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1
AuxInfo	1/1/N:12,17,21,25,27,23,19,14,6,5,13,18,22,26,24,20,15,1,2,16,9,3,7,8,10,4,11,36,37,30,28,29,32,34,31,35,33/E:(28,29)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;;;s8;;s8s10;;s5;s6;s7;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22s24;s23s25;d3s4;s2s4s10;s3;d4;d7;s9s10;s8;s7s16;s11;s11;s1;s2;s5;s6;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s30;s34;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;8.1768,12.9372,0;9.1714,12.8331,0;3.4775,6.4629,0;1.5273,3.9942,0;2.2693,3.324,0;.8674,2.5126,0;.6605,3.4926,0;12.4287,5.5263,0;7.5894,12.1279,0;9.5786,11.9198,0;4.065,7.2722,0;3.2973,4.7402,0;12.0215,6.4397,0;7.002,11.3186,0;9.9857,11.0064,0;4.6524,8.0815,0;11.6144,7.353,0;6.4146,10.5093,0;10.3929,10.0931,0;5.2398,8.8908,0;11.2072,8.2664,0;5.8272,9.7001,0;10.8,9.1797,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.483,6.567,0;1.8666,2.4083,0;.4984,5.4098,0;3.8847,5.5495,0;-.2907,3.1841,0;.2535,4.406,0;-.4327,-.2506,0;-.4337,1.2538,0;7.9732,13.3939,0;9.4651,13.2378,0;1.8991,4.3285,0;2.703,3.0751,0;.3701,2.4607,0;11.972,5.3227,0;12.8854,5.7299,0;12.6323,5.0696,0;7.9941,11.8342,0;7.1848,12.4216,0;9.1219,11.7162,0;10.0352,12.1234,0;3.6603,7.5659,0;4.4696,6.9785,0;2.8926,5.034,0;3.7019,4.4465,0;12.4782,6.6432,0;11.5648,6.2361,0;7.4066,11.0249,0;6.5974,11.6123,0;9.529,10.8029,0;10.4424,11.21,0;4.2477,8.3752,0;5.057,7.7878,0;12.071,7.5566,0;11.1577,7.1494,0;6.8192,10.2156,0;6.0099,10.8031,0;9.9362,9.8895,0;10.8496,10.2967,0;4.8351,9.1845,0;5.6444,8.5971,0;11.6639,8.4699,0;10.7505,8.0628,0;6.2318,9.4064,0;5.4225,9.9938,0;10.3434,8.9761,0;11.2567,9.3833,0;.4344,-1.7476,0;1.3004,-1.7476,0;.7017,5.8666,0;
Duplicates	DB12564
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12564.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12564.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12564.sdf