CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04086 (4382)

Formula C₁₈H₂₃FN₂O₁₄

MW 510.38

InChIKey WFVCNOHOODVBQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.89

logP -1.4705

PSA 249.94

MR 109.504

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -433.29289

PM7_Total_Energy_ev -7486.15758

PM7_Electronic_Energy_ev -63623.71082

PM7_Dipole_Debye 10.60558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.628

PM7_LUMO_Energy_ev -1.772

PM7_COSMO_Area_square_ang 438.43

PM7_COSMO_Volue_cubic_ang 535.2

PM7_Electron_Affinity_ev 1.772

PM7_Ionization_Energy_ev 10.628

PM7_Energy_Gap_ev 8.856

PM7_Global_Hardness_ev 4.428

PM7_Global_Softness_ev 0.22583559168925021

PM7_Chemical_Potential_ev -6.2

PM7_Electronigativity_ev 6.2

PM7_Back_Donation_Energy_ev -1.107

PM7_Electrophilicity_ev 4.340560072267389

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1N(=O)=O)N(=O)=O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)F

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2N(=O)=O)N(=O)=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)F

InChI 1/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2

InChI_3D 1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1

AuxInfo 1/0/N:1,2,3,17,18,4,5,6,13,14,12,9,8,7,11,10,16,15,35,19,20,31,32,29,28,27,30,21,22,23,24,33,25,26,34/E:(28,29)(30,31)/CRV:20.5,21.5/rA:58cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s4;s5;d19;d19;d20;d20;s13s15;s14s16;s7;s8;s9;s11;s17;s18;s6s16;s10s15;s12;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s27;s28;s29;s30;s31;s32;/rC:6.5314,5.5708,0;5.5398,5.4059,0;6.2469,7.2823,0;6.8799,6.5081,0;5.2553,7.1174,0;4.8968,6.1784,0;;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;1.2288,6.7339,0;7.8664,6.6721,0;4.6224,7.8916,0;8.2176,7.6084,0;8.5017,5.8998,0;3.6354,7.7305,0;4.9763,8.8269,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;.8886,7.6743,0;3.9103,6.0144,0;1.2132,2.441,0;4.5392,4.2399,0;6.8496,5.1851,0;5.3656,4.9373,0;6.4232,7.7502,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;.3963,7.7621,0;

Duplicates DB04086

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04086.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04086.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04086.sdf

Formula	C₁₈H₂₃FN₂O₁₄
MW	510.38
InChIKey	WFVCNOHOODVBQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.89
logP	-1.4705
PSA	249.94
MR	109.504
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-433.29289
PM7_Total_Energy_ev	-7486.15758
PM7_Electronic_Energy_ev	-63623.71082
PM7_Dipole_Debye	10.60558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.628
PM7_LUMO_Energy_ev	-1.772
PM7_COSMO_Area_square_ang	438.43
PM7_COSMO_Volue_cubic_ang	535.2
PM7_Electron_Affinity_ev	1.772
PM7_Ionization_Energy_ev	10.628
PM7_Energy_Gap_ev	8.856
PM7_Global_Hardness_ev	4.428
PM7_Global_Softness_ev	0.22583559168925021
PM7_Chemical_Potential_ev	-6.2
PM7_Electronigativity_ev	6.2
PM7_Back_Donation_Energy_ev	-1.107
PM7_Electrophilicity_ev	4.340560072267389
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1N(=O)=O)N(=O)=O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)F
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2N(=O)=O)N(=O)=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)F
InChI	1/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2
InChI_3D	1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1
AuxInfo	1/0/N:1,2,3,17,18,4,5,6,13,14,12,9,8,7,11,10,16,15,35,19,20,31,32,29,28,27,30,21,22,23,24,33,25,26,34/E:(28,29)(30,31)/CRV:20.5,21.5/rA:58cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s4;s5;d19;d19;d20;d20;s13s15;s14s16;s7;s8;s9;s11;s17;s18;s6s16;s10s15;s12;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s27;s28;s29;s30;s31;s32;/rC:6.5314,5.5708,0;5.5398,5.4059,0;6.2469,7.2823,0;6.8799,6.5081,0;5.2553,7.1174,0;4.8968,6.1784,0;;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;1.2288,6.7339,0;7.8664,6.6721,0;4.6224,7.8916,0;8.2176,7.6084,0;8.5017,5.8998,0;3.6354,7.7305,0;4.9763,8.8269,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;.8886,7.6743,0;3.9103,6.0144,0;1.2132,2.441,0;4.5392,4.2399,0;6.8496,5.1851,0;5.3656,4.9373,0;6.4232,7.7502,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;.3963,7.7621,0;
Duplicates	DB04086
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04086.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04086.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04086.sdf