CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12339_p0_t0 (10092)

Formula C₂₂H₂₃FN₆O₃

MW 438.46

InChIKey BTTNOGHPGJANSW-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.2087

PSA 112.24

MR 117.77

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.53608

PM7_Total_Energy_ev -5480.1478

PM7_Electronic_Energy_ev -42430.88317

PM7_Dipole_Debye 8.11772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 457.04

PM7_COSMO_Volue_cubic_ang 507.98

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 2.9072846889952153

OPENEYE_Name ~{N}-[[(5~{S})-3-[3-fluoro-4-[4-[(1~{H}-triazol-5-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

SMILES c1cc(ccc1c2ccc(cc2F)N3C(=O)OC(C3)CNC(=O)C)CNCc4cnn[nH]4

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)CNCc1cnn[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)/f/h25,27H

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)/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:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.0922,5.1856,0;-3.7891,4.8242,0;-2.5039,7.1402,0;-1.8828,4.2025,0;-3.5797,3.841,0;-2.7122,8.1183,0;-4.4103,7.7618,0;;-3.0443,5.4915,0;-3.2526,6.4695,0;-2.6255,3.5252,0;-3.6616,8.4325,0;-4.2096,6.7769,0;-.3065,.9518,0;-3.1915,10.1524,0;-5.8657,13.9588,0;-4.7792,9.8214,0;-4.6692,10.8154,0;-5.9688,14.9535,0;-2.4172,2.5471,0;-1.2577,1.2604,0;-4.8496,12.5561,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-3.8656,9.4115,0;-4.9527,13.5507,0;-2.2089,1.5691,0;-2.1975,10.0437,0;-6.6755,13.3722,0;-3.691,11.0239,0;-4.9544,6.1097,0;-1.7212,5.5209,0;-4.2645,4.9792,0;-2.0285,6.9852,0;-1.4067,4.0495,0;-3.9521,3.5074,0;-2.3397,8.452,0;-4.8849,7.919,0;-.2944,-.4041,0;-4.9355,9.3465,0;-5.2678,9.9276,0;-5.1692,10.8171,0;-6.4661,14.9019,0;-5.4714,15.005,0;-6.0203,15.4508,0;-1.9282,2.6513,0;-2.9062,2.443,0;-1.412,.7848,0;-1.1034,1.736,0;-5.347,12.5045,0;-4.3523,12.6076,0;.5,2.0426,0;-4.5478,13.844,0;-2.5803,1.2343,0;

Duplicates DB12339_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12339_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12339_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12339_p0_t0.sdf

Formula	C₂₂H₂₃FN₆O₃
MW	438.46
InChIKey	BTTNOGHPGJANSW-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.2087
PSA	112.24
MR	117.77
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.53608
PM7_Total_Energy_ev	-5480.1478
PM7_Electronic_Energy_ev	-42430.88317
PM7_Dipole_Debye	8.11772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	457.04
PM7_COSMO_Volue_cubic_ang	507.98
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	2.9072846889952153
OPENEYE_Name	~{N}-[[(5~{S})-3-[3-fluoro-4-[4-[(1~{H}-triazol-5-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(ccc1c2ccc(cc2F)N3C(=O)OC(C3)CNC(=O)C)CNCc4cnn[nH]4
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)CNCc1cnn[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)/f/h25,27H
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)/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:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.0922,5.1856,0;-3.7891,4.8242,0;-2.5039,7.1402,0;-1.8828,4.2025,0;-3.5797,3.841,0;-2.7122,8.1183,0;-4.4103,7.7618,0;;-3.0443,5.4915,0;-3.2526,6.4695,0;-2.6255,3.5252,0;-3.6616,8.4325,0;-4.2096,6.7769,0;-.3065,.9518,0;-3.1915,10.1524,0;-5.8657,13.9588,0;-4.7792,9.8214,0;-4.6692,10.8154,0;-5.9688,14.9535,0;-2.4172,2.5471,0;-1.2577,1.2604,0;-4.8496,12.5561,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-3.8656,9.4115,0;-4.9527,13.5507,0;-2.2089,1.5691,0;-2.1975,10.0437,0;-6.6755,13.3722,0;-3.691,11.0239,0;-4.9544,6.1097,0;-1.7212,5.5209,0;-4.2645,4.9792,0;-2.0285,6.9852,0;-1.4067,4.0495,0;-3.9521,3.5074,0;-2.3397,8.452,0;-4.8849,7.919,0;-.2944,-.4041,0;-4.9355,9.3465,0;-5.2678,9.9276,0;-5.1692,10.8171,0;-6.4661,14.9019,0;-5.4714,15.005,0;-6.0203,15.4508,0;-1.9282,2.6513,0;-2.9062,2.443,0;-1.412,.7848,0;-1.1034,1.736,0;-5.347,12.5045,0;-4.3523,12.6076,0;.5,2.0426,0;-4.5478,13.844,0;-2.5803,1.2343,0;
Duplicates	DB12339_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12339_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12339_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12339_p0_t0.sdf