CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6797_s0 (3059)

Formula C₁₂H₁₅NO₃

MW 221.26

InChIKey IMWZZHHPURKASS-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.1194

PSA 47.56

MR 63.5637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.2395

PM7_Total_Energy_ev -2748.55954

PM7_Electronic_Energy_ev -16480.24676

PM7_Dipole_Debye 6.27865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev 0.224

PM7_COSMO_Area_square_ang 260.59

PM7_COSMO_Volue_cubic_ang 266.02

PM7_Electron_Affinity_ev -0.224

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 9.267

PM7_Global_Hardness_ev 4.6335

PM7_Global_Softness_ev 0.21581957483543757

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -1.158375

PM7_Electrophilicity_ev 2.0981644814934715

OPENEYE_Name (5~{S})-5-[(3,5-dimethylphenoxy)methyl]oxazolidin-2-one

SMILES c1c(cc(cc1C)OCC2CNC(=O)O2)C

Canonical_SMILES O=C1NC[C@H](O1)COc1cc(C)cc(c1)C

InChI 1/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)/t11-/m0/s1

AuxInfo 1/1/N:10,11,1,2,3,8,12,4,5,6,9,7,13,14,16,15/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:31cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;s4;s5;s9;s7s8;d7;s7s9;s6s12;s1;s2;s3;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-.1833,5.9407,0;-.1809,4.2056,0;-1.6847,5.071,0;.3205,5.0768,0;-1.1833,5.9422,0;-1.186,4.1983,0;1.3131,.9519,0;;-.3065,.9519,0;1.3205,5.0797,0;-1.6833,6.8083,0;-1.1836,2.4662,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;.0661,6.3741,0;.071,3.7737,0;-2.1847,5.0718,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.319,5.5797,0;1.3219,4.5797,0;1.8205,5.0811,0;-1.2502,7.0583,0;-2.1163,6.5583,0;-1.9332,7.2413,0;-1.6163,2.2156,0;-.751,2.7168,0;1.2948,-.4048,0;

Duplicates ChEBI6797_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6797_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6797_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6797_s0.sdf

Formula	C₁₂H₁₅NO₃
MW	221.26
InChIKey	IMWZZHHPURKASS-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.1194
PSA	47.56
MR	63.5637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.2395
PM7_Total_Energy_ev	-2748.55954
PM7_Electronic_Energy_ev	-16480.24676
PM7_Dipole_Debye	6.27865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	0.224
PM7_COSMO_Area_square_ang	260.59
PM7_COSMO_Volue_cubic_ang	266.02
PM7_Electron_Affinity_ev	-0.224
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	9.267
PM7_Global_Hardness_ev	4.6335
PM7_Global_Softness_ev	0.21581957483543757
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-1.158375
PM7_Electrophilicity_ev	2.0981644814934715
OPENEYE_Name	(5~{S})-5-[(3,5-dimethylphenoxy)methyl]oxazolidin-2-one
SMILES	c1c(cc(cc1C)OCC2CNC(=O)O2)C
Canonical_SMILES	O=C1NC[C@H](O1)COc1cc(C)cc(c1)C
InChI	1/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)/t11-/m0/s1
AuxInfo	1/1/N:10,11,1,2,3,8,12,4,5,6,9,7,13,14,16,15/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:31cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;s4;s5;s9;s7s8;d7;s7s9;s6s12;s1;s2;s3;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-.1833,5.9407,0;-.1809,4.2056,0;-1.6847,5.071,0;.3205,5.0768,0;-1.1833,5.9422,0;-1.186,4.1983,0;1.3131,.9519,0;;-.3065,.9519,0;1.3205,5.0797,0;-1.6833,6.8083,0;-1.1836,2.4662,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;.0661,6.3741,0;.071,3.7737,0;-2.1847,5.0718,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.319,5.5797,0;1.3219,4.5797,0;1.8205,5.0811,0;-1.2502,7.0583,0;-2.1163,6.5583,0;-1.9332,7.2413,0;-1.6163,2.2156,0;-.751,2.7168,0;1.2948,-.4048,0;
Duplicates	ChEBI6797_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6797_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6797_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6797_s0.sdf