CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186245 (100791)

Formula C₂₀H₂₉NO₄

MW 347.45

InChIKey BOLGBOZCCGUULF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 3.4818

PSA 66.84

MR 101.372

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.37558

PM7_Total_Energy_ev -4216.52941

PM7_Electronic_Energy_ev -36274.48905

PM7_Dipole_Debye 3.44558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 358.63

PM7_COSMO_Volue_cubic_ang 455.13

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 9.743

PM7_Global_Hardness_ev 4.8715

PM7_Global_Softness_ev 0.20527558246946526

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.217875

PM7_Electrophilicity_ev 2.4668486349173766

OPENEYE_Name (4~{S})-4-benzyl-3-[(3~{S})-3-hydroxy-2,2-dimethyl-octanoyl]oxazolidin-2-one

SMILES c1ccc(cc1)CC2COC(=O)N2C(=O)C(C)(C)C(CCCCC)O

Canonical_SMILES CCCCC[C@@H](C(C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)(C)C)O

InChI 1/C20H29NO4/c1-4-5-7-12-17(22)20(2,3)18(23)21-16(14-25-19(21)24)13-15-10-8-6-9-11-15/h6,8-11,16-17,22H,4-5,7,12-14H2,1-3H3

InChI_3D 1S/C20H29NO4/c1-4-5-7-12-17(22)20(2,3)18(23)21-16(14-25-19(21)24)13-15-10-8-6-9-11-15/h6,8-11,16-17,22H,4-5,7,12-14H2,1-3H3/t16-,17-/m0/s1

AuxInfo 1/0/N:11,12,13,15,16,1,17,2,3,4,5,18,14,9,6,10,19,8,7,20,21,25,23,22,24/E:(2,3)(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;;;s6s10;s11;s15;s16;s17;s18;s8s12s13s19;s7s8s10;d7;d8;s7s9;s19;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s25;/rC:-3.6365,-1.3844,0;-3.2316,-.47,0;-3.0518,-2.1956,0;-2.2318,-.3658,0;-2.052,-2.0914,0;-1.6369,-1.176,0;1.3131,.9519,0;2.0284,-1.417,0;-.3065,.9519,0;;8.9909,-.6932,0;2.9197,-.3189,0;3.1264,-2.3082,0;.1036,-.9946,0;7.9963,-.7966,0;7.0016,-.9,0;6.007,-1.0034,0;5.0123,-1.1068,0;4.0177,-1.2102,0;3.023,-1.3136,0;1.0014,0,0;2.2646,1.2597,0;1.6206,-2.33,0;.5007,1.5426,0;4.1211,-2.2048,0;-4.1338,-1.4362,0;-3.5257,-.0656,0;-3.2562,-2.6519,0;-2.0294,.0914,0;-1.7596,-2.4971,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;9.0426,-1.1905,0;8.9392,-.1959,0;9.4882,-.6415,0;2.4223,-.3706,0;3.417,-.2672,0;2.868,.1784,0;3.6238,-2.2565,0;2.6291,-2.3599,0;3.1781,-2.8055,0;.1555,-1.4919,0;.601,-.9428,0;7.9446,-.2993,0;8.0479,-1.2939,0;6.9499,-.4027,0;7.0533,-1.3973,0;5.9553,-.5061,0;6.0587,-1.5007,0;5.064,-1.6041,0;4.9606,-.6095,0;3.966,-.7129,0;4.5776,-2.4087,0;

Duplicates ChEBI186245;ChEBI190110

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186245.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186245.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186245.sdf

Formula	C₂₀H₂₉NO₄
MW	347.45
InChIKey	BOLGBOZCCGUULF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	3.4818
PSA	66.84
MR	101.372
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.37558
PM7_Total_Energy_ev	-4216.52941
PM7_Electronic_Energy_ev	-36274.48905
PM7_Dipole_Debye	3.44558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	358.63
PM7_COSMO_Volue_cubic_ang	455.13
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	9.743
PM7_Global_Hardness_ev	4.8715
PM7_Global_Softness_ev	0.20527558246946526
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.217875
PM7_Electrophilicity_ev	2.4668486349173766
OPENEYE_Name	(4~{S})-4-benzyl-3-[(3~{S})-3-hydroxy-2,2-dimethyl-octanoyl]oxazolidin-2-one
SMILES	c1ccc(cc1)CC2COC(=O)N2C(=O)C(C)(C)C(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](C(C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)(C)C)O
InChI	1/C20H29NO4/c1-4-5-7-12-17(22)20(2,3)18(23)21-16(14-25-19(21)24)13-15-10-8-6-9-11-15/h6,8-11,16-17,22H,4-5,7,12-14H2,1-3H3
InChI_3D	1S/C20H29NO4/c1-4-5-7-12-17(22)20(2,3)18(23)21-16(14-25-19(21)24)13-15-10-8-6-9-11-15/h6,8-11,16-17,22H,4-5,7,12-14H2,1-3H3/t16-,17-/m0/s1
AuxInfo	1/0/N:11,12,13,15,16,1,17,2,3,4,5,18,14,9,6,10,19,8,7,20,21,25,23,22,24/E:(2,3)(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;;;s6s10;s11;s15;s16;s17;s18;s8s12s13s19;s7s8s10;d7;d8;s7s9;s19;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s25;/rC:-3.6365,-1.3844,0;-3.2316,-.47,0;-3.0518,-2.1956,0;-2.2318,-.3658,0;-2.052,-2.0914,0;-1.6369,-1.176,0;1.3131,.9519,0;2.0284,-1.417,0;-.3065,.9519,0;;8.9909,-.6932,0;2.9197,-.3189,0;3.1264,-2.3082,0;.1036,-.9946,0;7.9963,-.7966,0;7.0016,-.9,0;6.007,-1.0034,0;5.0123,-1.1068,0;4.0177,-1.2102,0;3.023,-1.3136,0;1.0014,0,0;2.2646,1.2597,0;1.6206,-2.33,0;.5007,1.5426,0;4.1211,-2.2048,0;-4.1338,-1.4362,0;-3.5257,-.0656,0;-3.2562,-2.6519,0;-2.0294,.0914,0;-1.7596,-2.4971,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;9.0426,-1.1905,0;8.9392,-.1959,0;9.4882,-.6415,0;2.4223,-.3706,0;3.417,-.2672,0;2.868,.1784,0;3.6238,-2.2565,0;2.6291,-2.3599,0;3.1781,-2.8055,0;.1555,-1.4919,0;.601,-.9428,0;7.9446,-.2993,0;8.0479,-1.2939,0;6.9499,-.4027,0;7.0533,-1.3973,0;5.9553,-.5061,0;6.0587,-1.5007,0;5.064,-1.6041,0;4.9606,-.6095,0;3.966,-.7129,0;4.5776,-2.4087,0;
Duplicates	ChEBI186245;ChEBI190110
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186245.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186245.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186245.sdf