CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195299_s0 (108435)

Formula C₂₅H₂₆FN₃O₈

MW 515.5

InChIKey DHNOULBSVABTDJ-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.91

logP 2.4069

PSA 123.71

MR 133.358

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.97944

PM7_Total_Energy_ev -6807.62703

PM7_Electronic_Energy_ev -62987.42973

PM7_Dipole_Debye 4.82436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.863

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 452.11

PM7_COSMO_Volue_cubic_ang 588.52

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 7.863

PM7_Energy_Gap_ev 7.053

PM7_Global_Hardness_ev 3.5265

PM7_Global_Softness_ev 0.2835672763363108

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -0.881625

PM7_Electrophilicity_ev 2.6662742450021266

OPENEYE_Name [2-[[(5~{S})-3-(3-fluoro-4-morpholino-phenyl)-2-oxo-oxazolidin-5-yl]methylamino]-2-oxo-ethyl] 2-acetoxybenzoate

SMILES c1ccc(c(c1)C(=O)OCC(=O)NCC2CN(C(=O)O2)c3ccc(c(c3)F)N4CCOCC4)OC(=O)C

Canonical_SMILES O=C(COC(=O)c1ccccc1OC(=O)C)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCOCC1

InChI 1/C25H26FN3O8/c1-16(30)36-22-5-3-2-4-19(22)24(32)35-15-23(31)27-13-18-14-29(25(33)37-18)17-6-7-21(20(26)12-17)28-8-10-34-11-9-28/h2-7,12,18H,8-11,13-15H2,1H3,(H,27,31)/f/h27H

InChI_3D 1S/C25H26FN3O8/c1-16(30)36-22-5-3-2-4-19(22)24(32)35-15-23(31)27-13-18-14-29(25(33)37-18)17-6-7-21(20(26)12-17)28-8-10-34-11-9-28/h2-7,12,18H,8-11,13-15H2,1H3,(H,27,31)/t18-/m0/s1

AuxInfo 1/1/N:23,1,2,3,6,4,5,17,18,20,21,7,25,19,24,16,9,22,8,12,10,11,15,14,13,37,28,27,26,32,31,30,29,34,36,35,33/E:(8,9)(10,11)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4d7;s5;d6s8;s7d10;;s8;;;;;;s17;s18;s19;s16;s15;s22;s9s13s19;s10s17s18;s15s25;d13;d14;d15;d16;s13s22;s20s21;s11s16;s14s24;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s28;/rC:9.9621,-5.2447,0;10.273,-6.1951,0;8.9847,-5.033,0;-.0046,-2.9976,0;-.0045,-1.9975,0;9.5997,-6.9415,0;1.7306,-3.0026,0;8.3114,-5.7794,0;.8586,-3.5026,0;.8675,-1.4975,0;8.6155,-6.7374,0;1.7395,-1.9975,0;.0406,-5.0869,0;7.3341,-5.5677,0;4.7074,-5.8848,0;8.2538,-8.4313,0;;1.735,0,0;1.6624,-5.0939,0;0,1.0052,0;1.735,1.0052,0;1.3477,-6.0431,0;7.584,-9.1738,0;5.6848,-6.0965,0;3.0581,-6.4136,0;.8542,-4.5026,0;.8675,-.4975,0;4.0354,-6.6253,0;-.9091,-4.7735,0;7.0288,-4.6154,0;4.4021,-4.9325,0;9.2318,-8.6401,0;.3475,-6.0433,0;.8675,1.5129,0;7.9457,-7.4799,0;6.6621,-6.3082,0;2.607,-1.5001,0;10.297,-4.8734,0;10.7621,-6.2988,0;8.8314,-4.5571,0;-.4383,-3.2463,0;-.4371,-1.7469,0;9.7552,-7.4167,0;2.1621,-3.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;1.9142,-4.6619,0;2.1181,-5.2995,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.2946,-6.5403,0;7.9552,-9.5087,0;7.2127,-8.8389,0;7.2491,-9.5451,0;5.7906,-5.6078,0;5.5789,-6.5852,0;3.1639,-5.9249,0;2.9522,-6.9023,0;4.1881,-7.1014,0;

Duplicates ChEBI195299_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195299_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195299_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195299_s0.sdf

Formula	C₂₅H₂₆FN₃O₈
MW	515.5
InChIKey	DHNOULBSVABTDJ-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.91
logP	2.4069
PSA	123.71
MR	133.358
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.97944
PM7_Total_Energy_ev	-6807.62703
PM7_Electronic_Energy_ev	-62987.42973
PM7_Dipole_Debye	4.82436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.863
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	452.11
PM7_COSMO_Volue_cubic_ang	588.52
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	7.863
PM7_Energy_Gap_ev	7.053
PM7_Global_Hardness_ev	3.5265
PM7_Global_Softness_ev	0.2835672763363108
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-0.881625
PM7_Electrophilicity_ev	2.6662742450021266
OPENEYE_Name	[2-[[(5~{S})-3-(3-fluoro-4-morpholino-phenyl)-2-oxo-oxazolidin-5-yl]methylamino]-2-oxo-ethyl] 2-acetoxybenzoate
SMILES	c1ccc(c(c1)C(=O)OCC(=O)NCC2CN(C(=O)O2)c3ccc(c(c3)F)N4CCOCC4)OC(=O)C
Canonical_SMILES	O=C(COC(=O)c1ccccc1OC(=O)C)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCOCC1
InChI	1/C25H26FN3O8/c1-16(30)36-22-5-3-2-4-19(22)24(32)35-15-23(31)27-13-18-14-29(25(33)37-18)17-6-7-21(20(26)12-17)28-8-10-34-11-9-28/h2-7,12,18H,8-11,13-15H2,1H3,(H,27,31)/f/h27H
InChI_3D	1S/C25H26FN3O8/c1-16(30)36-22-5-3-2-4-19(22)24(32)35-15-23(31)27-13-18-14-29(25(33)37-18)17-6-7-21(20(26)12-17)28-8-10-34-11-9-28/h2-7,12,18H,8-11,13-15H2,1H3,(H,27,31)/t18-/m0/s1
AuxInfo	1/1/N:23,1,2,3,6,4,5,17,18,20,21,7,25,19,24,16,9,22,8,12,10,11,15,14,13,37,28,27,26,32,31,30,29,34,36,35,33/E:(8,9)(10,11)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4d7;s5;d6s8;s7d10;;s8;;;;;;s17;s18;s19;s16;s15;s22;s9s13s19;s10s17s18;s15s25;d13;d14;d15;d16;s13s22;s20s21;s11s16;s14s24;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s28;/rC:9.9621,-5.2447,0;10.273,-6.1951,0;8.9847,-5.033,0;-.0046,-2.9976,0;-.0045,-1.9975,0;9.5997,-6.9415,0;1.7306,-3.0026,0;8.3114,-5.7794,0;.8586,-3.5026,0;.8675,-1.4975,0;8.6155,-6.7374,0;1.7395,-1.9975,0;.0406,-5.0869,0;7.3341,-5.5677,0;4.7074,-5.8848,0;8.2538,-8.4313,0;;1.735,0,0;1.6624,-5.0939,0;0,1.0052,0;1.735,1.0052,0;1.3477,-6.0431,0;7.584,-9.1738,0;5.6848,-6.0965,0;3.0581,-6.4136,0;.8542,-4.5026,0;.8675,-.4975,0;4.0354,-6.6253,0;-.9091,-4.7735,0;7.0288,-4.6154,0;4.4021,-4.9325,0;9.2318,-8.6401,0;.3475,-6.0433,0;.8675,1.5129,0;7.9457,-7.4799,0;6.6621,-6.3082,0;2.607,-1.5001,0;10.297,-4.8734,0;10.7621,-6.2988,0;8.8314,-4.5571,0;-.4383,-3.2463,0;-.4371,-1.7469,0;9.7552,-7.4167,0;2.1621,-3.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;1.9142,-4.6619,0;2.1181,-5.2995,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.2946,-6.5403,0;7.9552,-9.5087,0;7.2127,-8.8389,0;7.2491,-9.5451,0;5.7906,-5.6078,0;5.5789,-6.5852,0;3.1639,-5.9249,0;2.9522,-6.9023,0;4.1881,-7.1014,0;
Duplicates	ChEBI195299_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195299_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195299_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195299_s0.sdf