CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12339_p7_t0 (10094)

Formula C₂₂H₂₄FN₆O₃

MW 439.47

InChIKey BTTNOGHPGJANSW-LNFUVKJMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 1.7916

PSA 116.82

MR 119.028

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.82459

PM7_Total_Energy_ev -5486.94683

PM7_Electronic_Energy_ev -42854.18552

PM7_Dipole_Debye 25.11609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.171

PM7_LUMO_Energy_ev -4.483

PM7_COSMO_Area_square_ang 460.87

PM7_COSMO_Volue_cubic_ang 508.84

PM7_Electron_Affinity_ev 4.483

PM7_Ionization_Energy_ev 11.171

PM7_Energy_Gap_ev 6.688

PM7_Global_Hardness_ev 3.344

PM7_Global_Softness_ev 0.29904306220095694

PM7_Chemical_Potential_ev -7.827

PM7_Electronigativity_ev 7.827

PM7_Back_Donation_Energy_ev -0.836

PM7_Electrophilicity_ev 9.159977422248804

OPENEYE_Name [4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]phenyl]methyl-(1~{H}-triazol-5-ylmethyl)ammonium

SMILES c1cc(ccc1c2ccc(cc2F)N3C(=O)OC(C3)CNC(=O)C)C[NH2+]Cc4cnn[nH]4

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)C[NH2+]Cc1cnn[nH]1

InChI 1/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/p+1/fC22H24FN6O3/h24-25,27H/q+1

InChI_3D 1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/p+1/t19-/m0/s1

AuxInfo 1/1/N:19,4,5,1,2,6,3,7,20,21,8,22,17,16,11,9,14,12,18,10,13,15,32,28,27,23,25,24,26,30,29,31/E:(2,3)(4,5)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3s9;s4d5;s6d7;s7d10;d8;;;;s17;s16;s11;s14;s18;s8;d23;s14s24;s12s15s17;s16s22;s20s21;d15;d16;s15s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;s28;s28;/rC:-5.2825,3.4784,0;-5.818,1.8281,0;-7.1812,4.0992,0;-4.3264,3.1681,0;-4.8619,1.5178,0;-8.1324,4.4078,0;-8.6727,2.759,0;;-6.0235,2.8068,0;-6.9747,3.1154,0;-4.1112,2.1863,0;-8.8792,3.7427,0;-7.7194,2.4403,0;-.3065,.9518,0;-10.1336,5.0097,0;-14.7671,4.597,0;-10.6408,3.4692,0;-11.4466,4.0615,0;-15.6801,5.0051,0;-3.1601,1.8777,0;-1.2577,1.2604,0;-13.0443,4.7756,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-9.829,4.0555,0;-13.9572,5.1836,0;-2.2089,1.5691,0;-9.5425,5.8163,0;-14.664,3.6024,0;-11.1381,5.013,0;-7.514,1.4616,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-6.8092,4.4333,0;-3.956,3.504,0;-4.7592,1.0285,0;-8.2351,4.8972,0;-9.0461,2.4265,0;-.2944,-.4041,0;-10.3076,3.0964,0;-10.9771,3.0992,0;-11.6981,3.6293,0;-15.8841,4.5486,0;-15.476,5.4616,0;-16.1365,5.2091,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-1.412,.7848,0;-1.1034,1.736,0;-13.2483,4.3191,0;-12.8402,5.2321,0;.5,2.0426,0;-14.0088,5.681,0;-2.0546,2.0446,0;-2.3632,1.0935,0;

Duplicates DB12339_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12339_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12339_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12339_p7_t0.sdf

Formula	C₂₂H₂₄FN₆O₃
MW	439.47
InChIKey	BTTNOGHPGJANSW-LNFUVKJMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	1.7916
PSA	116.82
MR	119.028
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.82459
PM7_Total_Energy_ev	-5486.94683
PM7_Electronic_Energy_ev	-42854.18552
PM7_Dipole_Debye	25.11609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.171
PM7_LUMO_Energy_ev	-4.483
PM7_COSMO_Area_square_ang	460.87
PM7_COSMO_Volue_cubic_ang	508.84
PM7_Electron_Affinity_ev	4.483
PM7_Ionization_Energy_ev	11.171
PM7_Energy_Gap_ev	6.688
PM7_Global_Hardness_ev	3.344
PM7_Global_Softness_ev	0.29904306220095694
PM7_Chemical_Potential_ev	-7.827
PM7_Electronigativity_ev	7.827
PM7_Back_Donation_Energy_ev	-0.836
PM7_Electrophilicity_ev	9.159977422248804
OPENEYE_Name	[4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]phenyl]methyl-(1~{H}-triazol-5-ylmethyl)ammonium
SMILES	c1cc(ccc1c2ccc(cc2F)N3C(=O)OC(C3)CNC(=O)C)C[NH2+]Cc4cnn[nH]4
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)C[NH2+]Cc1cnn[nH]1
InChI	1/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/p+1/fC22H24FN6O3/h24-25,27H/q+1
InChI_3D	1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/p+1/t19-/m0/s1
AuxInfo	1/1/N:19,4,5,1,2,6,3,7,20,21,8,22,17,16,11,9,14,12,18,10,13,15,32,28,27,23,25,24,26,30,29,31/E:(2,3)(4,5)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3s9;s4d5;s6d7;s7d10;d8;;;;s17;s16;s11;s14;s18;s8;d23;s14s24;s12s15s17;s16s22;s20s21;d15;d16;s15s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;s28;s28;/rC:-5.2825,3.4784,0;-5.818,1.8281,0;-7.1812,4.0992,0;-4.3264,3.1681,0;-4.8619,1.5178,0;-8.1324,4.4078,0;-8.6727,2.759,0;;-6.0235,2.8068,0;-6.9747,3.1154,0;-4.1112,2.1863,0;-8.8792,3.7427,0;-7.7194,2.4403,0;-.3065,.9518,0;-10.1336,5.0097,0;-14.7671,4.597,0;-10.6408,3.4692,0;-11.4466,4.0615,0;-15.6801,5.0051,0;-3.1601,1.8777,0;-1.2577,1.2604,0;-13.0443,4.7756,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-9.829,4.0555,0;-13.9572,5.1836,0;-2.2089,1.5691,0;-9.5425,5.8163,0;-14.664,3.6024,0;-11.1381,5.013,0;-7.514,1.4616,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-6.8092,4.4333,0;-3.956,3.504,0;-4.7592,1.0285,0;-8.2351,4.8972,0;-9.0461,2.4265,0;-.2944,-.4041,0;-10.3076,3.0964,0;-10.9771,3.0992,0;-11.6981,3.6293,0;-15.8841,4.5486,0;-15.476,5.4616,0;-16.1365,5.2091,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-1.412,.7848,0;-1.1034,1.736,0;-13.2483,4.3191,0;-12.8402,5.2321,0;.5,2.0426,0;-14.0088,5.681,0;-2.0546,2.0446,0;-2.3632,1.0935,0;
Duplicates	DB12339_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12339_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12339_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12339_p7_t0.sdf