CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199282_s0 (2542241)

Formula C₁₈H₂₃F₂N₃O₆S

MW 447.46

InChIKey ZSEIMLJOZRBCNG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.5931

PSA 105.79

MR 108.497

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.73439

PM7_Total_Energy_ev -5959.05079

PM7_Electronic_Energy_ev -45785.9886

PM7_Dipole_Debye 6.75107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 414.05

PM7_COSMO_Volue_cubic_ang 473.67

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.428

PM7_Electronigativity_ev 4.428

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 2.465692152917505

OPENEYE_Name ~{N}-[[(5~{R})-3-[3-fluoro-4-[(6~{S},8~{S})-6-fluoro-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]methanesulfonamide

SMILES c1cc(c(cc1N2C(=O)OC(C2)CNS(=O)(=O)C)F)N3CCC4(C(C3)F)OCCO4

Canonical_SMILES O=C1O[C@H](CN1c1ccc(c(c1)F)N1CCC2([C@H](C1)F)OCCO2)CNS(=O)(=O)C

InChI 1/C18H23F2N3O6S/c1-30(25,26)21-9-13-10-23(17(24)29-13)12-2-3-15(14(19)8-12)22-5-4-18(16(20)11-22)27-6-7-28-18/h2-3,8,13,16,21H,4-7,9-11H2,1H3

InChI_3D 1S/C18H23F2N3O6S/c1-30(25,26)21-9-13-10-23(17(24)29-13)12-2-3-15(14(19)8-12)22-5-4-18(16(20)11-22)27-6-7-28-18/h2-3,8,13,16,21H,4-7,9-11H2,1H3/t13-,16-/m0/s1

AuxInfo 1/0/N:17,1,2,8,9,12,13,3,18,11,10,4,15,6,5,14,7,16,28,29,21,20,19,22,23,24,26,27,25,30/E:(6,7)(25,26)(27,28)/CRV:30.6/rA:53cCCCCCCCCCCCCCCCCCCNNNOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;;s12;s10;s11;s8s14;;s15;s4s7s11;s5s9s10;s18;d7;;;s7s15;s12s16;s13s16;s6;s14;s17s21d23d24;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s21;/rC:-2.4988,-.8755,0;-1.4988,-.8741,0;-2.5063,.8596,0;-3.0051,-.0131,0;-1,-.0014,0;-1.5012,.8699,0;-4.5976,.7887,0;1.5163,-.869,0;.5073,-.869,0;.5073,.8746,0;-4.5881,-.8332,0;3.575,-.5016,0;3.57,.5074,0;1.5163,.8746,0;-5.5405,-.5282,0;2.0197,-.0049,0;-9.4397,-1.8914,0;-7.2824,-.3598,0;-4.0051,-.0189,0;;-8.2777,-.2636,0;-4.2939,1.7414,0;-8.0448,-1.6585,0;-9.6726,-.4964,0;-5.5508,.472,0;2.617,-.8182,0;2.6088,.8144,0;-1.005,1.7381,0;1.3439,1.8596,0;-8.8587,-1.0775,0;-2.747,-1.3096,0;-1.2476,-1.3064,0;-2.7595,1.2907,0;1.9857,-1.0412,0;1.4288,-1.3613,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-4.1536,-1.0805,0;-4.7891,-1.291,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;1.9866,1.0444,0;-5.6413,-1.0179,0;-9.0328,-2.1819,0;-9.8467,-1.6008,0;-9.7303,-2.2983,0;-7.3305,-.8575,0;-7.2342,.1379,0;-8.4849,.1915,0;

Duplicates CHEMBL5199282_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199282_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199282_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199282_s0.sdf

Formula	C₁₈H₂₃F₂N₃O₆S
MW	447.46
InChIKey	ZSEIMLJOZRBCNG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.5931
PSA	105.79
MR	108.497
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.73439
PM7_Total_Energy_ev	-5959.05079
PM7_Electronic_Energy_ev	-45785.9886
PM7_Dipole_Debye	6.75107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	414.05
PM7_COSMO_Volue_cubic_ang	473.67
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.428
PM7_Electronigativity_ev	4.428
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	2.465692152917505
OPENEYE_Name	~{N}-[[(5~{R})-3-[3-fluoro-4-[(6~{S},8~{S})-6-fluoro-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]methanesulfonamide
SMILES	c1cc(c(cc1N2C(=O)OC(C2)CNS(=O)(=O)C)F)N3CCC4(C(C3)F)OCCO4
Canonical_SMILES	O=C1O[C@H](CN1c1ccc(c(c1)F)N1CCC2([C@H](C1)F)OCCO2)CNS(=O)(=O)C
InChI	1/C18H23F2N3O6S/c1-30(25,26)21-9-13-10-23(17(24)29-13)12-2-3-15(14(19)8-12)22-5-4-18(16(20)11-22)27-6-7-28-18/h2-3,8,13,16,21H,4-7,9-11H2,1H3
InChI_3D	1S/C18H23F2N3O6S/c1-30(25,26)21-9-13-10-23(17(24)29-13)12-2-3-15(14(19)8-12)22-5-4-18(16(20)11-22)27-6-7-28-18/h2-3,8,13,16,21H,4-7,9-11H2,1H3/t13-,16-/m0/s1
AuxInfo	1/0/N:17,1,2,8,9,12,13,3,18,11,10,4,15,6,5,14,7,16,28,29,21,20,19,22,23,24,26,27,25,30/E:(6,7)(25,26)(27,28)/CRV:30.6/rA:53cCCCCCCCCCCCCCCCCCCNNNOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;;s12;s10;s11;s8s14;;s15;s4s7s11;s5s9s10;s18;d7;;;s7s15;s12s16;s13s16;s6;s14;s17s21d23d24;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s21;/rC:-2.4988,-.8755,0;-1.4988,-.8741,0;-2.5063,.8596,0;-3.0051,-.0131,0;-1,-.0014,0;-1.5012,.8699,0;-4.5976,.7887,0;1.5163,-.869,0;.5073,-.869,0;.5073,.8746,0;-4.5881,-.8332,0;3.575,-.5016,0;3.57,.5074,0;1.5163,.8746,0;-5.5405,-.5282,0;2.0197,-.0049,0;-9.4397,-1.8914,0;-7.2824,-.3598,0;-4.0051,-.0189,0;;-8.2777,-.2636,0;-4.2939,1.7414,0;-8.0448,-1.6585,0;-9.6726,-.4964,0;-5.5508,.472,0;2.617,-.8182,0;2.6088,.8144,0;-1.005,1.7381,0;1.3439,1.8596,0;-8.8587,-1.0775,0;-2.747,-1.3096,0;-1.2476,-1.3064,0;-2.7595,1.2907,0;1.9857,-1.0412,0;1.4288,-1.3613,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-4.1536,-1.0805,0;-4.7891,-1.291,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;1.9866,1.0444,0;-5.6413,-1.0179,0;-9.0328,-2.1819,0;-9.8467,-1.6008,0;-9.7303,-2.2983,0;-7.3305,-.8575,0;-7.2342,.1379,0;-8.4849,.1915,0;
Duplicates	CHEMBL5199282_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199282_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199282_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199282_s0.sdf