CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14808 (12038)

Formula C₁₈H₂₅ClFN₃O₆

MW 433.86

InChIKey MJVKYGMNSQJLIN-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.0182

PSA 122.74

MR 103.08

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.29318

PM7_Total_Energy_ev -5612.39357

PM7_Electronic_Energy_ev -47319.42942

PM7_Dipole_Debye 6.72593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.666

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 402.8

PM7_COSMO_Volue_cubic_ang 492.56

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 9.666

PM7_Energy_Gap_ev 9.351

PM7_Global_Hardness_ev 4.6755

PM7_Global_Softness_ev 0.21388086835632553

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.168875

PM7_Electrophilicity_ev 2.663361164581328

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)tetrahydrofuran-2-yl]methyl 2-methylpropanoate

SMILES c1cn(c(=O)nc1N)C2C(C(C(O2)(COC(=O)C(C)C)CCl)OC(=O)C(C)C)F

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

InChI 1/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)/f/h21H2

InChI_3D 1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)/t12-,13+,14-,18-/m1/s1

AuxInfo 1/1/N:13,14,11,12,1,2,16,15,18,17,3,8,7,9,6,5,4,10,29,28,21,19,20,24,23,22,27,26,25/E:(1,2)(3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s8;s7;;;;;s10;s10;s5s11s12;s6s13s14;d3s4;s2s4s9;s3;d4;d5;d6;s9s10;s5s7;s6s15;s8;s16;s1;s2;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.0552,5.4484,0;3.4775,7.2129,0;1.5273,4.7442,0;.6605,4.2426,0;.8674,3.2626,0;2.2693,4.074,0;-1.452,5.6694,0;.1658,6.8453,0;3.2557,8.6096,0;4.8742,7.4348,0;3.2973,5.4902,0;3.1366,3.5761,0;-.6431,6.2573,0;4.065,8.0222,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4617,4.5348,0;2.483,7.317,0;1.8666,3.1583,0;.9393,5.5531,0;3.8847,6.2995,0;-.2907,3.9341,0;4.0039,3.0783,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,5.0785,0;.457,4.6993,0;.3701,3.2107,0;-1.158,5.2649,0;-1.746,6.0738,0;-1.8565,5.3754,0;-.1282,7.2497,0;.4598,6.4408,0;.5703,7.1392,0;2.962,8.2049,0;3.5494,9.0142,0;2.851,8.9033,0;5.1679,7.8394,0;4.5805,7.0301,0;5.2789,7.1411,0;2.8926,5.784,0;3.7019,5.1965,0;2.8877,3.1425,0;3.3855,4.0098,0;-.9371,6.6618,0;4.3587,8.4268,0;.4344,-1.7476,0;1.3004,-1.7476,0;

Duplicates DB14808

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14808.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14808.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14808.sdf

Formula	C₁₈H₂₅ClFN₃O₆
MW	433.86
InChIKey	MJVKYGMNSQJLIN-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.0182
PSA	122.74
MR	103.08
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.29318
PM7_Total_Energy_ev	-5612.39357
PM7_Electronic_Energy_ev	-47319.42942
PM7_Dipole_Debye	6.72593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.666
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	402.8
PM7_COSMO_Volue_cubic_ang	492.56
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	9.666
PM7_Energy_Gap_ev	9.351
PM7_Global_Hardness_ev	4.6755
PM7_Global_Softness_ev	0.21388086835632553
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.168875
PM7_Electrophilicity_ev	2.663361164581328
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)tetrahydrofuran-2-yl]methyl 2-methylpropanoate
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)(COC(=O)C(C)C)CCl)OC(=O)C(C)C)F
Canonical_SMILES	ClC[C@]1(COC(=O)C(C)C)O[C@H]([C@@H]([C@@H]1OC(=O)C(C)C)F)n1ccc(nc1=O)N
InChI	1/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)/f/h21H2
InChI_3D	1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)/t12-,13+,14-,18-/m1/s1
AuxInfo	1/1/N:13,14,11,12,1,2,16,15,18,17,3,8,7,9,6,5,4,10,29,28,21,19,20,24,23,22,27,26,25/E:(1,2)(3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s8;s7;;;;;s10;s10;s5s11s12;s6s13s14;d3s4;s2s4s9;s3;d4;d5;d6;s9s10;s5s7;s6s15;s8;s16;s1;s2;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.0552,5.4484,0;3.4775,7.2129,0;1.5273,4.7442,0;.6605,4.2426,0;.8674,3.2626,0;2.2693,4.074,0;-1.452,5.6694,0;.1658,6.8453,0;3.2557,8.6096,0;4.8742,7.4348,0;3.2973,5.4902,0;3.1366,3.5761,0;-.6431,6.2573,0;4.065,8.0222,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4617,4.5348,0;2.483,7.317,0;1.8666,3.1583,0;.9393,5.5531,0;3.8847,6.2995,0;-.2907,3.9341,0;4.0039,3.0783,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,5.0785,0;.457,4.6993,0;.3701,3.2107,0;-1.158,5.2649,0;-1.746,6.0738,0;-1.8565,5.3754,0;-.1282,7.2497,0;.4598,6.4408,0;.5703,7.1392,0;2.962,8.2049,0;3.5494,9.0142,0;2.851,8.9033,0;5.1679,7.8394,0;4.5805,7.0301,0;5.2789,7.1411,0;2.8926,5.784,0;3.7019,5.1965,0;2.8877,3.1425,0;3.3855,4.0098,0;-.9371,6.6618,0;4.3587,8.4268,0;.4344,-1.7476,0;1.3004,-1.7476,0;
Duplicates	DB14808
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14808.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14808.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14808.sdf