CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05494 (5471)

Formula C₂₇H₄₅N₃O₆

MW 507.67

InChIKey FLFGNMFWNBOBGE-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 21

Unbranched_Chain 17

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.51

logP 4.6066

PSA 136.9

MR 142.023

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.91491

PM7_Total_Energy_ev -6255.6581

PM7_Electronic_Energy_ev -67765.98057

PM7_Dipole_Debye 5.43902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 475.45

PM7_COSMO_Volue_cubic_ang 687.02

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 9.365

PM7_Global_Hardness_ev 4.6825

PM7_Global_Softness_ev 0.21356113187399894

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.170625

PM7_Electrophilicity_ev 2.60741294714362

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

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

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

InChI 1/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/f/h28H2

InChI_3D 1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/b10-9+/t21-,24-,25+,26-/m1/s1

AuxInfo 1/1/N:12,17,21,25,27,23,19,14,6,5,13,18,22,26,24,20,15,1,2,16,10,3,7,8,9,11,4,30,28,29,32,34,35,31,36,33/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;;;s8;s8;s9;;s5;s6;s7;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22s24;s23s25;d3s4;s2s4s11;s3;d4;d7;s10s11;s8;s9;s7s16;s1;s2;s5;s6;s8;s9;s10;s11;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;s35;/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;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;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;12.0215,6.4396,0;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;-1.0042,2.9527,0;3.8847,5.5495,0;-.4327,-.2506,0;-.4337,1.2538,0;7.9732,13.3939,0;9.4651,13.2378,0;1.8991,4.3285,0;.457,3.9493,0;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;6.0099,10.803,0;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;6.2318,9.4063,0;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;-1.3755,3.2875,0;

Duplicates DB05494

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05494.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05494.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05494.sdf

Formula	C₂₇H₄₅N₃O₆
MW	507.67
InChIKey	FLFGNMFWNBOBGE-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	21
Unbranched_Chain	17
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.51
logP	4.6066
PSA	136.9
MR	142.023
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.91491
PM7_Total_Energy_ev	-6255.6581
PM7_Electronic_Energy_ev	-67765.98057
PM7_Dipole_Debye	5.43902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	475.45
PM7_COSMO_Volue_cubic_ang	687.02
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	9.365
PM7_Global_Hardness_ev	4.6825
PM7_Global_Softness_ev	0.21356113187399894
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.170625
PM7_Electrophilicity_ev	2.60741294714362
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (~{E})-octadec-9-enoate
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)COC(=O)CCCCCCCC=CCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N
InChI	1/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/f/h28H2
InChI_3D	1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/b10-9+/t21-,24-,25+,26-/m1/s1
AuxInfo	1/1/N:12,17,21,25,27,23,19,14,6,5,13,18,22,26,24,20,15,1,2,16,10,3,7,8,9,11,4,30,28,29,32,34,35,31,36,33/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;;;s8;s8;s9;;s5;s6;s7;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22s24;s23s25;d3s4;s2s4s11;s3;d4;d7;s10s11;s8;s9;s7s16;s1;s2;s5;s6;s8;s9;s10;s11;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;s35;/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;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;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;12.0215,6.4396,0;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;-1.0042,2.9527,0;3.8847,5.5495,0;-.4327,-.2506,0;-.4337,1.2538,0;7.9732,13.3939,0;9.4651,13.2378,0;1.8991,4.3285,0;.457,3.9493,0;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;6.0099,10.803,0;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;6.2318,9.4063,0;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;-1.3755,3.2875,0;
Duplicates	DB05494
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05494.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05494.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05494.sdf