CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04685 (5004)

Formula C₂₈H₂₅FN₂O₄

MW 472.52

InChIKey GJNIPWYJQUGERM-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 4.1709

PSA 73.32

MR 130.071

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.03334

PM7_Total_Energy_ev -5794.81392

PM7_Electronic_Energy_ev -53527.90455

PM7_Dipole_Debye 5.85807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.655

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 443.3

PM7_COSMO_Volue_cubic_ang 560.17

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.655

PM7_Energy_Gap_ev 9.237

PM7_Global_Hardness_ev 4.6185

PM7_Global_Softness_ev 0.21652051531882646

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -1.154625

PM7_Electrophilicity_ev 2.746165665259283

OPENEYE_Name 1-[(2~{R},4~{S},5~{R})-4-fluoro-5-(trityloxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione

SMILES c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCC4C(CC(O4)n5ccc(=O)[nH]c5=O)F

Canonical_SMILES F[C@H]1C[C@@H](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O

InChI 1/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/f/h30H

InChI_3D 1S/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/t23-,24+,26+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,20,23,27,16,17,18,24,25,21,26,22,28,35,29,30,31,32,34,33/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(20,21,22)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;d19;s19;;;s23;s24;s23;s25;s16s17s18;s21s22;s20s22s26;d21;d22;s25s26;s27s28;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s23;s23;s24;s25;s26;s27;s27;s29;/rC:4.6211,10.8208,0;-.631,9.9865,0;5.4555,5.5687,0;3.6268,10.9278,0;5.031,9.9086,0;-.738,8.9922,0;.2812,10.3963,0;5.5625,6.563,0;4.5433,5.1589,0;3.0364,10.1143,0;4.4405,9.0951,0;.0755,8.4017,0;1.0947,9.8058,0;4.749,7.1535,0;3.7298,5.7493,0;3.4402,9.1938,0;.996,8.8056,0;3.8285,6.7496,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.1268,3.1561,0;-.5336,4.0712,0;.2095,4.7428,0;.8674,3.2626,0;1.2374,6.159,0;2.4122,7.7776,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.0794,4.2403,0;1.8248,6.9683,0;-1.1222,4.8797,0;4.9148,11.2255,0;-1.0357,10.2802,0;5.8601,5.275,0;3.4239,11.3848,0;5.5283,9.8573,0;-1.1949,8.7893,0;.3325,10.8937,0;6.0194,6.7659,0;4.492,4.6615,0;2.5393,10.1678,0;4.6454,8.6391,0;.022,7.9046,0;1.5508,10.0108,0;4.8025,7.6506,0;3.2737,5.5444,0;-.4327,-.2506,0;-.4337,1.2538,0;-.6023,3.0014,0;-.0223,2.6671,0;-.9666,3.8211,0;-.1625,5.0769,0;1.3646,3.2093,0;1.6421,5.8653,0;.8328,6.4527,0;2.1675,-.2506,0;

Duplicates DB04685

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04685.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04685.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04685.sdf

Formula	C₂₈H₂₅FN₂O₄
MW	472.52
InChIKey	GJNIPWYJQUGERM-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	4.1709
PSA	73.32
MR	130.071
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.03334
PM7_Total_Energy_ev	-5794.81392
PM7_Electronic_Energy_ev	-53527.90455
PM7_Dipole_Debye	5.85807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.655
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	443.3
PM7_COSMO_Volue_cubic_ang	560.17
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.655
PM7_Energy_Gap_ev	9.237
PM7_Global_Hardness_ev	4.6185
PM7_Global_Softness_ev	0.21652051531882646
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-1.154625
PM7_Electrophilicity_ev	2.746165665259283
OPENEYE_Name	1-[(2~{R},4~{S},5~{R})-4-fluoro-5-(trityloxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCC4C(CC(O4)n5ccc(=O)[nH]c5=O)F
Canonical_SMILES	F[C@H]1C[C@@H](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O
InChI	1/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/f/h30H
InChI_3D	1S/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/t23-,24+,26+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,20,23,27,16,17,18,24,25,21,26,22,28,35,29,30,31,32,34,33/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(20,21,22)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;d19;s19;;;s23;s24;s23;s25;s16s17s18;s21s22;s20s22s26;d21;d22;s25s26;s27s28;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s23;s23;s24;s25;s26;s27;s27;s29;/rC:4.6211,10.8208,0;-.631,9.9865,0;5.4555,5.5687,0;3.6268,10.9278,0;5.031,9.9086,0;-.738,8.9922,0;.2812,10.3963,0;5.5625,6.563,0;4.5433,5.1589,0;3.0364,10.1143,0;4.4405,9.0951,0;.0755,8.4017,0;1.0947,9.8058,0;4.749,7.1535,0;3.7298,5.7493,0;3.4402,9.1938,0;.996,8.8056,0;3.8285,6.7496,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.1268,3.1561,0;-.5336,4.0712,0;.2095,4.7428,0;.8674,3.2626,0;1.2374,6.159,0;2.4122,7.7776,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.0794,4.2403,0;1.8248,6.9683,0;-1.1222,4.8797,0;4.9148,11.2255,0;-1.0357,10.2802,0;5.8601,5.275,0;3.4239,11.3848,0;5.5283,9.8573,0;-1.1949,8.7893,0;.3325,10.8937,0;6.0194,6.7659,0;4.492,4.6615,0;2.5393,10.1678,0;4.6454,8.6391,0;.022,7.9046,0;1.5508,10.0108,0;4.8025,7.6506,0;3.2737,5.5444,0;-.4327,-.2506,0;-.4337,1.2538,0;-.6023,3.0014,0;-.0223,2.6671,0;-.9666,3.8211,0;-.1625,5.0769,0;1.3646,3.2093,0;1.6421,5.8653,0;.8328,6.4527,0;2.1675,-.2506,0;
Duplicates	DB04685
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04685.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04685.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04685.sdf