CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195097 (108293)

Formula C₁₀H₁₁NO₂

MW 177.2

InChIKey PPIBJOQGAJBQDF-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.1848

PSA 38.33

MR 52.1057

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.28702

PM7_Total_Energy_ev -2153.47488

PM7_Electronic_Energy_ev -12098.47536

PM7_Dipole_Debye 5.51274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 202.88

PM7_COSMO_Volue_cubic_ang 215.57

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 9.705

PM7_Global_Hardness_ev 4.8525

PM7_Global_Softness_ev 0.20607934054611024

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -1.213125

PM7_Electrophilicity_ev 2.650191885625966

OPENEYE_Name (4~{R},5~{S})-4-methyl-5-phenyl-oxazolidin-2-one

SMILES c1ccc(cc1)C2C(NC(=O)O2)C

Canonical_SMILES C[C@H]1NC(=O)O[C@H]1c1ccccc1

InChI 1/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/t7-,9-/m1/s1

AuxInfo 1/1/N:10,1,2,3,4,5,9,6,8,7,11,12,13/E:(3,4)(5,6)/F:m/E:m/rA:24cCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;s7s9;d7;s7s8;s1;s2;s3;s4;s5;s8;s9;s10;s10;s10;s11;/rC:-1.8153,3.5569,0;-.8153,3.5612,0;-2.3167,2.6916,0;-.3115,2.6914,0;-1.8128,1.8218,0;-.8077,1.8172,0;1.3131,.9519,0;-.3065,.9519,0;;.1814,-1.7406,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-2.066,3.9895,0;-.5666,3.9949,0;-2.8167,2.6916,0;.1885,2.6935,0;-2.0635,1.3891,0;-.7634,.7488,0;-.4893,-.1031,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;1.2948,-.4048,0;

Duplicates ChEBI195097

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195097.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195097.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195097.sdf

Formula	C₁₀H₁₁NO₂
MW	177.2
InChIKey	PPIBJOQGAJBQDF-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.1848
PSA	38.33
MR	52.1057
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.28702
PM7_Total_Energy_ev	-2153.47488
PM7_Electronic_Energy_ev	-12098.47536
PM7_Dipole_Debye	5.51274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	202.88
PM7_COSMO_Volue_cubic_ang	215.57
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	9.705
PM7_Global_Hardness_ev	4.8525
PM7_Global_Softness_ev	0.20607934054611024
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-1.213125
PM7_Electrophilicity_ev	2.650191885625966
OPENEYE_Name	(4~{R},5~{S})-4-methyl-5-phenyl-oxazolidin-2-one
SMILES	c1ccc(cc1)C2C(NC(=O)O2)C
Canonical_SMILES	C[C@H]1NC(=O)O[C@H]1c1ccccc1
InChI	1/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/t7-,9-/m1/s1
AuxInfo	1/1/N:10,1,2,3,4,5,9,6,8,7,11,12,13/E:(3,4)(5,6)/F:m/E:m/rA:24cCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;s7s9;d7;s7s8;s1;s2;s3;s4;s5;s8;s9;s10;s10;s10;s11;/rC:-1.8153,3.5569,0;-.8153,3.5612,0;-2.3167,2.6916,0;-.3115,2.6914,0;-1.8128,1.8218,0;-.8077,1.8172,0;1.3131,.9519,0;-.3065,.9519,0;;.1814,-1.7406,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-2.066,3.9895,0;-.5666,3.9949,0;-2.8167,2.6916,0;.1885,2.6935,0;-2.0635,1.3891,0;-.7634,.7488,0;-.4893,-.1031,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;1.2948,-.4048,0;
Duplicates	ChEBI195097
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195097.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195097.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195097.sdf