CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105290_s0 (5489)

Formula C₂₀H₂₃FN₄O₆

MW 434.42

InChIKey WYOINQVJSPWBBM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 0.4682

PSA 109.77

MR 115.911

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.23438

PM7_Total_Energy_ev -5747.62656

PM7_Electronic_Energy_ev -44413.76926

PM7_Dipole_Debye 6.09859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 430.14

PM7_COSMO_Volue_cubic_ang 479.98

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 3.1243482849604223

OPENEYE_Name ~{N}-[[(5~{S})-3-[3-fluoro-4-[(5~{S})-5-(morpholine-4-carbonyl)-4,5-dihydroisoxazol-3-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

SMILES c1cc(cc(c1C2=NOC(C2)C(=O)N3CCOCC3)F)N4C(=O)OC(C4)CNC(=O)C

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)C1=NO[C@@H](C1)C(=O)N1CCOCC1

InChI 1/C20H23FN4O6/c1-12(26)22-10-14-11-25(20(28)30-14)13-2-3-15(16(21)8-13)17-9-18(31-23-17)19(27)24-4-6-29-7-5-24/h2-3,8,14,18H,4-7,9-11H2,1H3,(H,22,26)/f/h22H

InChI_3D 1S/C20H23FN4O6/c1-12(26)22-10-14-11-25(20(28)30-14)13-2-3-15(16(21)8-13)17-9-18(31-23-17)19(27)24-4-6-29-7-5-24/h2-3,8,14,18H,4-7,9-11H2,1H3,(H,22,26)/t14-,18-/m0/s1

AuxInfo 1/1/N:19,2,1,12,13,15,16,3,11,20,14,10,5,18,4,6,7,17,9,8,31,24,21,23,22,27,26,25,29,28,30/E:(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s7;;;;s12;s13;s9s11;s14;s10;s18;d7;s5s8s14;s9s12s13;s10s20;d8;d9;d10;s8s18;s15s16;s17s21;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s24;/rC:.4397,-4.7715,0;.1301,-5.7224,0;1.7784,-6.2644,0;1.4237,-4.566,0;.7944,-6.4699,0;2.098,-5.3114,0;1.7333,-3.6151,0;-.4738,-7.723,0;.8675,-1.4975,0;-.0659,-12.3569,0;1.1441,-2.8053,0;;1.735,0,0;1.0661,-8.2318,0;0,1.0052,0;1.735,1.0052,0;1.7335,-1.9975,0;.4731,-9.037,0;-.4749,-13.2695,0;-.2427,-10.6339,0;2.6864,-3.3074,0;.4806,-7.4194,0;.8675,-.4975,0;-.6517,-11.5465,0;-1.2798,-7.131,0;.0015,-1.9975,0;.9289,-12.2548,0;-.4781,-8.7275,0;.8675,1.5129,0;2.6862,-2.3028,0;3.0769,-5.107,0;.106,-4.3992,0;-.3594,-5.8246,0;2.1105,-6.6381,0;.7725,-3.1397,0;.773,-2.4703,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;1.4393,-7.899,0;1.4358,-8.5684,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.936,-1.5403,0;.9049,-9.2889,0;-.9311,-13.065,0;-.0186,-13.474,0;-.6793,-13.7257,0;.2136,-10.8384,0;-.6989,-10.4294,0;-1.149,-11.5975,0;

Duplicates CHEMBL105290_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105290_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105290_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105290_s0.sdf

Formula	C₂₀H₂₃FN₄O₆
MW	434.42
InChIKey	WYOINQVJSPWBBM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	0.4682
PSA	109.77
MR	115.911
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.23438
PM7_Total_Energy_ev	-5747.62656
PM7_Electronic_Energy_ev	-44413.76926
PM7_Dipole_Debye	6.09859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	430.14
PM7_COSMO_Volue_cubic_ang	479.98
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	3.1243482849604223
OPENEYE_Name	~{N}-[[(5~{S})-3-[3-fluoro-4-[(5~{S})-5-(morpholine-4-carbonyl)-4,5-dihydroisoxazol-3-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(cc(c1C2=NOC(C2)C(=O)N3CCOCC3)F)N4C(=O)OC(C4)CNC(=O)C
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)C1=NO[C@@H](C1)C(=O)N1CCOCC1
InChI	1/C20H23FN4O6/c1-12(26)22-10-14-11-25(20(28)30-14)13-2-3-15(16(21)8-13)17-9-18(31-23-17)19(27)24-4-6-29-7-5-24/h2-3,8,14,18H,4-7,9-11H2,1H3,(H,22,26)/f/h22H
InChI_3D	1S/C20H23FN4O6/c1-12(26)22-10-14-11-25(20(28)30-14)13-2-3-15(16(21)8-13)17-9-18(31-23-17)19(27)24-4-6-29-7-5-24/h2-3,8,14,18H,4-7,9-11H2,1H3,(H,22,26)/t14-,18-/m0/s1
AuxInfo	1/1/N:19,2,1,12,13,15,16,3,11,20,14,10,5,18,4,6,7,17,9,8,31,24,21,23,22,27,26,25,29,28,30/E:(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s7;;;;s12;s13;s9s11;s14;s10;s18;d7;s5s8s14;s9s12s13;s10s20;d8;d9;d10;s8s18;s15s16;s17s21;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s24;/rC:.4397,-4.7715,0;.1301,-5.7224,0;1.7784,-6.2644,0;1.4237,-4.566,0;.7944,-6.4699,0;2.098,-5.3114,0;1.7333,-3.6151,0;-.4738,-7.723,0;.8675,-1.4975,0;-.0659,-12.3569,0;1.1441,-2.8053,0;;1.735,0,0;1.0661,-8.2318,0;0,1.0052,0;1.735,1.0052,0;1.7335,-1.9975,0;.4731,-9.037,0;-.4749,-13.2695,0;-.2427,-10.6339,0;2.6864,-3.3074,0;.4806,-7.4194,0;.8675,-.4975,0;-.6517,-11.5465,0;-1.2798,-7.131,0;.0015,-1.9975,0;.9289,-12.2548,0;-.4781,-8.7275,0;.8675,1.5129,0;2.6862,-2.3028,0;3.0769,-5.107,0;.106,-4.3992,0;-.3594,-5.8246,0;2.1105,-6.6381,0;.7725,-3.1397,0;.773,-2.4703,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;1.4393,-7.899,0;1.4358,-8.5684,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.936,-1.5403,0;.9049,-9.2889,0;-.9311,-13.065,0;-.0186,-13.474,0;-.6793,-13.7257,0;.2136,-10.8384,0;-.6989,-10.4294,0;-1.149,-11.5975,0;
Duplicates	CHEMBL105290_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105290_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105290_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105290_s0.sdf