CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15134_t0 (12260)

Formula C₈H₁₀FN₃O₅

MW 247.18

InChIKey LPZSRGRDVVGMMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP -0.2054

PSA 117.17

MR 51.3041

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.37186

PM7_Total_Energy_ev -3614.08065

PM7_Electronic_Energy_ev -21380.60134

PM7_Dipole_Debye 5.0949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.473

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 230.44

PM7_COSMO_Volue_cubic_ang 253.94

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 10.473

PM7_Energy_Gap_ev 9.175

PM7_Global_Hardness_ev 4.5875

PM7_Global_Softness_ev 0.21798365122615804

PM7_Chemical_Potential_ev -5.8855

PM7_Electronigativity_ev 5.8855

PM7_Back_Donation_Energy_ev -1.146875

PM7_Electrophilicity_ev 3.775379863760218

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S})-2-(fluoromethyl)-5-(2-nitroimidazol-1-yl)tetrahydrofuran-3,4-diol

SMILES c1cn(c(n1)[N+](=O)[O-])C2C(C(C(O2)CF)O)O

Canonical_SMILES FC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)n1ccnc1[N](=O)O

InChI 1/C8H10FN3O5/c9-3-4-5(13)6(14)7(17-4)11-2-1-10-8(11)12(15)16/h1-2,4-7,13-14H,3H2

InChI_3D 1S/C8H11FN3O5/c9-3-4-5(13)6(14)7(17-4)11-2-1-10-8(11)12(15)16/h1-2,4-7,13-14H,3H2,(H,15,16)/t4-,5-,6+,7+/m1/s1

AuxInfo 1/0/N:1,2,8,6,4,5,7,3,17,9,10,11,15,16,12,13,14/E:(15,16)/CRV:12.5/rA:27cCCCCCCCCNNN+O-OOOOFHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s1d3;s2s3s7;s3;s11;d11;s6s7;s4;s5;s8;s1;s2;s4;s5;s6;s7;s8;s8;s15;s16;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.163,4.0232,0;.7046,3.5229,0;-.904,3.3518,0;.4992,2.5426,0;-2.4204,2.4783,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.4738,2.2375,0;3.0068,.5895,0;-.4998,2.4367,0;.8638,5.4404,0;1.6563,3.2158,0;-3.2869,1.9791,0;-.2944,-.4041,0;-.7821,1.1062,0;-.5353,4.357,0;.9074,3.9799,0;-1.1983,3.756,0;.9965,2.4914,0;-2.67,2.9116,0;-2.1708,2.045,0;.6598,5.8969,0;2.0272,3.5512,0;

Duplicates DB15134_t0;DB15134_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15134_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15134_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15134_t0.sdf

Formula	C₈H₁₀FN₃O₅
MW	247.18
InChIKey	LPZSRGRDVVGMMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	-0.2054
PSA	117.17
MR	51.3041
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.37186
PM7_Total_Energy_ev	-3614.08065
PM7_Electronic_Energy_ev	-21380.60134
PM7_Dipole_Debye	5.0949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.473
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	230.44
PM7_COSMO_Volue_cubic_ang	253.94
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	10.473
PM7_Energy_Gap_ev	9.175
PM7_Global_Hardness_ev	4.5875
PM7_Global_Softness_ev	0.21798365122615804
PM7_Chemical_Potential_ev	-5.8855
PM7_Electronigativity_ev	5.8855
PM7_Back_Donation_Energy_ev	-1.146875
PM7_Electrophilicity_ev	3.775379863760218
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S})-2-(fluoromethyl)-5-(2-nitroimidazol-1-yl)tetrahydrofuran-3,4-diol
SMILES	c1cn(c(n1)[N+](=O)[O-])C2C(C(C(O2)CF)O)O
Canonical_SMILES	FC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)n1ccnc1[N](=O)O
InChI	1/C8H10FN3O5/c9-3-4-5(13)6(14)7(17-4)11-2-1-10-8(11)12(15)16/h1-2,4-7,13-14H,3H2
InChI_3D	1S/C8H11FN3O5/c9-3-4-5(13)6(14)7(17-4)11-2-1-10-8(11)12(15)16/h1-2,4-7,13-14H,3H2,(H,15,16)/t4-,5-,6+,7+/m1/s1
AuxInfo	1/0/N:1,2,8,6,4,5,7,3,17,9,10,11,15,16,12,13,14/E:(15,16)/CRV:12.5/rA:27cCCCCCCCCNNN+O-OOOOFHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s1d3;s2s3s7;s3;s11;d11;s6s7;s4;s5;s8;s1;s2;s4;s5;s6;s7;s8;s8;s15;s16;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.163,4.0232,0;.7046,3.5229,0;-.904,3.3518,0;.4992,2.5426,0;-2.4204,2.4783,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.4738,2.2375,0;3.0068,.5895,0;-.4998,2.4367,0;.8638,5.4404,0;1.6563,3.2158,0;-3.2869,1.9791,0;-.2944,-.4041,0;-.7821,1.1062,0;-.5353,4.357,0;.9074,3.9799,0;-1.1983,3.756,0;.9965,2.4914,0;-2.67,2.9116,0;-2.1708,2.045,0;.6598,5.8969,0;2.0272,3.5512,0;
Duplicates	DB15134_t0;DB15134_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15134_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15134_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15134_t0.sdf