CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194622 (107796)

Formula C₁₀H₁₁NO₂

MW 177.2

InChIKey OJOFMLDBXPDXLQ-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 2

Unbranched_Chain 1

Chiral_Centers 1

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 1.22

logP 1.6663

PSA 38.33

MR 52.1057

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.12435

PM7_Total_Energy_ev -2153.52033

PM7_Electronic_Energy_ev -11886.45902

PM7_Dipole_Debye 5.435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.779

PM7_LUMO_Energy_ev -0.102

PM7_COSMO_Area_square_ang 206.44

PM7_COSMO_Volue_cubic_ang 216.6

PM7_Electron_Affinity_ev 0.102

PM7_Ionization_Energy_ev 9.779

PM7_Energy_Gap_ev 9.677

PM7_Global_Hardness_ev 4.8385

PM7_Global_Softness_ev 0.2066756226103131

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -1.209625

PM7_Electrophilicity_ev 2.522325126588819

OPENEYE_Name (4~{S})-4-benzyloxazolidin-2-one

SMILES c1ccc(cc1)CC2COC(=O)N2

Canonical_SMILES O=C1OC[C@@H](N1)Cc1ccccc1

InChI 1/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,10,8,6,9,7,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:24cCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s9;s7s9;d7;s7s8;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;/rC:.4934,-4.7348,0;-.421,-4.3299,0;1.3047,-4.15,0;-.5252,-3.3301,0;1.2005,-3.1502,0;.285,-2.7352,0;1.3131,.9519,0;-.3065,.9519,0;;.1814,-1.7406,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;.5452,-5.2321,0;-.8253,-4.624,0;1.761,-4.3545,0;-.9824,-3.1276,0;1.6061,-2.8579,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;-.3159,-1.7924,0;.6787,-1.6888,0;1.2948,-.4048,0;

Duplicates ChEBI194622

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194622.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194622.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194622.sdf

Formula	C₁₀H₁₁NO₂
MW	177.2
InChIKey	OJOFMLDBXPDXLQ-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	2
Unbranched_Chain	1
Chiral_Centers	1
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	1.22
logP	1.6663
PSA	38.33
MR	52.1057
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.12435
PM7_Total_Energy_ev	-2153.52033
PM7_Electronic_Energy_ev	-11886.45902
PM7_Dipole_Debye	5.435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.779
PM7_LUMO_Energy_ev	-0.102
PM7_COSMO_Area_square_ang	206.44
PM7_COSMO_Volue_cubic_ang	216.6
PM7_Electron_Affinity_ev	0.102
PM7_Ionization_Energy_ev	9.779
PM7_Energy_Gap_ev	9.677
PM7_Global_Hardness_ev	4.8385
PM7_Global_Softness_ev	0.2066756226103131
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-1.209625
PM7_Electrophilicity_ev	2.522325126588819
OPENEYE_Name	(4~{S})-4-benzyloxazolidin-2-one
SMILES	c1ccc(cc1)CC2COC(=O)N2
Canonical_SMILES	O=C1OC[C@@H](N1)Cc1ccccc1
InChI	1/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,10,8,6,9,7,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:24cCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s9;s7s9;d7;s7s8;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;/rC:.4934,-4.7348,0;-.421,-4.3299,0;1.3047,-4.15,0;-.5252,-3.3301,0;1.2005,-3.1502,0;.285,-2.7352,0;1.3131,.9519,0;-.3065,.9519,0;;.1814,-1.7406,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;.5452,-5.2321,0;-.8253,-4.624,0;1.761,-4.3545,0;-.9824,-3.1276,0;1.6061,-2.8579,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;-.3159,-1.7924,0;.6787,-1.6888,0;1.2948,-.4048,0;
Duplicates	ChEBI194622
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194622.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194622.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194622.sdf