CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04850 (5192)

Formula C₂₁H₂₁F₂N₃O₇

MW 465.41

InChIKey HBUJYEUPIIJJOS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.3288

PSA 125.57

MR 114.902

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.54261

PM7_Total_Energy_ev -6416.65659

PM7_Electronic_Energy_ev -48978.0864

PM7_Dipole_Debye 6.71728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 441.32

PM7_COSMO_Volue_cubic_ang 497.61

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 3.297492676552814

OPENEYE_Name (5~{R})-3-[4-[1-[(2~{S})-2,3-dihydroxypropanoyl]-3,6-dihydro-2~{H}-pyridin-4-yl]-3,5-difluoro-phenyl]-5-(isoxazol-3-yloxymethyl)oxazolidin-2-one

SMILES c1conc1OCC2CN(C(=O)O2)c3cc(c(c(c3)F)C4=CCN(CC4)C(=O)C(CO)O)F

Canonical_SMILES OC[C@@H](C(=O)N1CCC(=CC1)c1c(F)cc(cc1F)N1C[C@@H](OC1=O)COc1nocc1)O

InChI 1/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2

InChI_3D 1S/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2/t14-,17+/m1/s1

AuxInfo 1/0/N:10,15,1,14,16,4,2,3,17,20,19,11,6,18,7,8,21,9,5,13,12,32,33,22,24,23,29,30,26,25,31,27,28/E:(7,8)(15,16)(22,23)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2s3;s2d5;d3s5;s1;;s5d10;;;s10;s11;s15;;s17;s18;;s13s20;d9;s6s12s17;s13s14s16;d12;d13;s4s22;s12s18;s20;s21;s9s19;s7;s8;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s29;s30;/rC:-.8589,-9.6724,0;.8721,-2.5001,0;-.8631,-2.5051,0;-1.8528,-9.7824,0;0,-1,0;.0089,-3.0051,0;.872,-1.5,0;-.872,-1.5,0;-.6587,-8.6911,0;-.8675,.4975,0;;-.7951,-4.5965,0;0,3.0104,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.8267,-4.5892,0;.5205,-5.5412,0;.3496,-7.2828,0;1.7321,4.0104,0;.866,3.5104,0;-1.5289,-8.1953,0;.0133,-4.0051,0;0,2.0104,0;-1.7474,-4.2915,0;-.866,3.5104,0;-2.2702,-8.8733,0;-.4797,-5.5502,0;2.5981,4.5104,0;.366,4.3764,0;.252,-8.2781,0;1.7373,-.9987,0;-1.7395,-1.0026,0;-.5218,-10.0417,0;1.3058,-2.7488,0;-1.2946,-2.7577,0;-2.0991,-10.2176,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0747,-4.1551,0;1.2843,-4.7909,0;1.0101,-5.6428,0;.8473,-7.3317,0;-.148,-7.234,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;2.5981,5.0104,0;-.134,4.3764,0;

Duplicates DB04850

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04850.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04850.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04850.sdf

Formula	C₂₁H₂₁F₂N₃O₇
MW	465.41
InChIKey	HBUJYEUPIIJJOS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.3288
PSA	125.57
MR	114.902
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.54261
PM7_Total_Energy_ev	-6416.65659
PM7_Electronic_Energy_ev	-48978.0864
PM7_Dipole_Debye	6.71728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	441.32
PM7_COSMO_Volue_cubic_ang	497.61
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	3.297492676552814
OPENEYE_Name	(5~{R})-3-[4-[1-[(2~{S})-2,3-dihydroxypropanoyl]-3,6-dihydro-2~{H}-pyridin-4-yl]-3,5-difluoro-phenyl]-5-(isoxazol-3-yloxymethyl)oxazolidin-2-one
SMILES	c1conc1OCC2CN(C(=O)O2)c3cc(c(c(c3)F)C4=CCN(CC4)C(=O)C(CO)O)F
Canonical_SMILES	OC[C@@H](C(=O)N1CCC(=CC1)c1c(F)cc(cc1F)N1C[C@@H](OC1=O)COc1nocc1)O
InChI	1/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2
InChI_3D	1S/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2/t14-,17+/m1/s1
AuxInfo	1/0/N:10,15,1,14,16,4,2,3,17,20,19,11,6,18,7,8,21,9,5,13,12,32,33,22,24,23,29,30,26,25,31,27,28/E:(7,8)(15,16)(22,23)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2s3;s2d5;d3s5;s1;;s5d10;;;s10;s11;s15;;s17;s18;;s13s20;d9;s6s12s17;s13s14s16;d12;d13;s4s22;s12s18;s20;s21;s9s19;s7;s8;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s29;s30;/rC:-.8589,-9.6724,0;.8721,-2.5001,0;-.8631,-2.5051,0;-1.8528,-9.7824,0;0,-1,0;.0089,-3.0051,0;.872,-1.5,0;-.872,-1.5,0;-.6587,-8.6911,0;-.8675,.4975,0;;-.7951,-4.5965,0;0,3.0104,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.8267,-4.5892,0;.5205,-5.5412,0;.3496,-7.2828,0;1.7321,4.0104,0;.866,3.5104,0;-1.5289,-8.1953,0;.0133,-4.0051,0;0,2.0104,0;-1.7474,-4.2915,0;-.866,3.5104,0;-2.2702,-8.8733,0;-.4797,-5.5502,0;2.5981,4.5104,0;.366,4.3764,0;.252,-8.2781,0;1.7373,-.9987,0;-1.7395,-1.0026,0;-.5218,-10.0417,0;1.3058,-2.7488,0;-1.2946,-2.7577,0;-2.0991,-10.2176,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0747,-4.1551,0;1.2843,-4.7909,0;1.0101,-5.6428,0;.8473,-7.3317,0;-.148,-7.234,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;2.5981,5.0104,0;-.134,4.3764,0;
Duplicates	DB04850
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04850.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04850.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04850.sdf