CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14569 (11901)

Formula C₁₇H₁₅FN₆O₃

MW 370.34

InChIKey XFALPSLJIHVRKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.4607

PSA 106.26

MR 95.1818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.29502

PM7_Total_Energy_ev -4756.37542

PM7_Electronic_Energy_ev -33352.37441

PM7_Dipole_Debye 6.74358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 369.46

PM7_COSMO_Volue_cubic_ang 401.21

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 3.2970704069050556

OPENEYE_Name (5~{R})-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one

SMILES c1cc(cc(c1c2ccc(nc2)c3nnn(n3)C)F)N4C(=O)OC(C4)CO

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(nc1)c1nnn(n1)C

InChI 1/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3

InChI_3D 1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:16,2,3,1,4,5,6,14,17,7,9,15,8,10,11,12,13,27,18,19,20,21,22,23,26,24,25/rA:42cCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d6;s1s7;s3d5;s5d8;s4;s11;;;s14;;s15;s6d11;s12;d12;d19;s16s20s21;s9s13s14;d13;s13s15;s17;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s26;/rC:1.7284,-1.0089,0;;2.5937,-1.5103,0;-.8675,.4975,0;3.4678,-.0114,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4634,-1.0166,0;2.6025,.5001,0;-.8675,1.5027,0;-1.735,2.0001,0;4.4242,-2.5185,0;5.2432,-1.1186,0;5.9068,-1.8667,0;-4.3146,2.2273,0;7.3192,-2.9,0;0,2.0104,0;-1.8394,2.9947,0;-2.6465,1.5877,0;-2.8195,3.2005,0;-3.3202,2.3329,0;4.3264,-1.5216,0;3.677,-3.1831,0;5.4056,-2.7323,0;8.1263,-3.4905,0;2.6069,1.5001,0;1.2946,-1.2577,0;0,-.5,0;2.5915,-2.0103,0;-1.3001,.2469,0;3.9026,.2354,0;1.3012,1.7514,0;4.9956,-.6842,0;5.6496,-.8274,0;6.2434,-1.4969,0;-4.2618,1.7301,0;-4.3675,2.7245,0;-4.8119,2.1745,0;7.6144,-2.4965,0;7.024,-3.3036,0;8.5837,-3.2886,0;

Duplicates DB14569

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14569.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14569.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14569.sdf

Formula	C₁₇H₁₅FN₆O₃
MW	370.34
InChIKey	XFALPSLJIHVRKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.4607
PSA	106.26
MR	95.1818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.29502
PM7_Total_Energy_ev	-4756.37542
PM7_Electronic_Energy_ev	-33352.37441
PM7_Dipole_Debye	6.74358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	369.46
PM7_COSMO_Volue_cubic_ang	401.21
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	3.2970704069050556
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(cc(c1c2ccc(nc2)c3nnn(n3)C)F)N4C(=O)OC(C4)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(nc1)c1nnn(n1)C
InChI	1/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3
InChI_3D	1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:16,2,3,1,4,5,6,14,17,7,9,15,8,10,11,12,13,27,18,19,20,21,22,23,26,24,25/rA:42cCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d6;s1s7;s3d5;s5d8;s4;s11;;;s14;;s15;s6d11;s12;d12;d19;s16s20s21;s9s13s14;d13;s13s15;s17;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s26;/rC:1.7284,-1.0089,0;;2.5937,-1.5103,0;-.8675,.4975,0;3.4678,-.0114,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4634,-1.0166,0;2.6025,.5001,0;-.8675,1.5027,0;-1.735,2.0001,0;4.4242,-2.5185,0;5.2432,-1.1186,0;5.9068,-1.8667,0;-4.3146,2.2273,0;7.3192,-2.9,0;0,2.0104,0;-1.8394,2.9947,0;-2.6465,1.5877,0;-2.8195,3.2005,0;-3.3202,2.3329,0;4.3264,-1.5216,0;3.677,-3.1831,0;5.4056,-2.7323,0;8.1263,-3.4905,0;2.6069,1.5001,0;1.2946,-1.2577,0;0,-.5,0;2.5915,-2.0103,0;-1.3001,.2469,0;3.9026,.2354,0;1.3012,1.7514,0;4.9956,-.6842,0;5.6496,-.8274,0;6.2434,-1.4969,0;-4.2618,1.7301,0;-4.3675,2.7245,0;-4.8119,2.1745,0;7.6144,-2.4965,0;7.024,-3.3036,0;8.5837,-3.2886,0;
Duplicates	DB14569
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14569.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14569.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14569.sdf