CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195072 (108267)

Formula C₁₁H₁₃NO₂

MW 191.23

InChIKey HSQRCAULDOQKPF-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

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 2.05

logP 2.5749

PSA 38.33

MR 56.9507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.03612

PM7_Total_Energy_ev -2303.61235

PM7_Electronic_Energy_ev -13883.03697

PM7_Dipole_Debye 5.80668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.821

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 216.48

PM7_COSMO_Volue_cubic_ang 238.63

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 9.821

PM7_Energy_Gap_ev 9.517

PM7_Global_Hardness_ev 4.7585

PM7_Global_Softness_ev 0.21015025743406535

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.189625

PM7_Electrophilicity_ev 2.692960623095513

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

SMILES c1ccc(cc1)C2C(OC(=O)N2)(C)C

Canonical_SMILES O=C1N[C@H](C(O1)(C)C)c1ccccc1

InChI 1/C11H13NO2/c1-11(2)9(12-10(13)14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H13NO2/c1-11(2)9(12-10(13)14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,12,13)/t9-/m0/s1

AuxInfo 1/1/N:10,11,1,2,3,4,5,6,8,7,9,12,13,14/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:27cCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;s9;s7s8;d7;s7s9;s1;s2;s3;s4;s5;s8;s10;s10;s10;s11;s11;s11;s12;/rC:.3898,-3.7401,0;-.5246,-3.3352,0;1.201,-3.1554,0;-.6288,-2.3355,0;1.0968,-2.1556,0;.1814,-1.7406,0;1.3131,.9519,0;;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;.4416,-4.2375,0;-.929,-3.6294,0;1.6573,-3.3598,0;-1.086,-2.133,0;1.5025,-1.8633,0;-.4893,-.1031,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;1.2948,-.4048,0;

Duplicates ChEBI195072

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195072.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195072.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195072.sdf

Formula	C₁₁H₁₃NO₂
MW	191.23
InChIKey	HSQRCAULDOQKPF-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
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	2.05
logP	2.5749
PSA	38.33
MR	56.9507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.03612
PM7_Total_Energy_ev	-2303.61235
PM7_Electronic_Energy_ev	-13883.03697
PM7_Dipole_Debye	5.80668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.821
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	216.48
PM7_COSMO_Volue_cubic_ang	238.63
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	9.821
PM7_Energy_Gap_ev	9.517
PM7_Global_Hardness_ev	4.7585
PM7_Global_Softness_ev	0.21015025743406535
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.189625
PM7_Electrophilicity_ev	2.692960623095513
OPENEYE_Name	(4~{S})-5,5-dimethyl-4-phenyl-oxazolidin-2-one
SMILES	c1ccc(cc1)C2C(OC(=O)N2)(C)C
Canonical_SMILES	O=C1N[C@H](C(O1)(C)C)c1ccccc1
InChI	1/C11H13NO2/c1-11(2)9(12-10(13)14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H13NO2/c1-11(2)9(12-10(13)14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,12,13)/t9-/m0/s1
AuxInfo	1/1/N:10,11,1,2,3,4,5,6,8,7,9,12,13,14/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:27cCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;s9;s7s8;d7;s7s9;s1;s2;s3;s4;s5;s8;s10;s10;s10;s11;s11;s11;s12;/rC:.3898,-3.7401,0;-.5246,-3.3352,0;1.201,-3.1554,0;-.6288,-2.3355,0;1.0968,-2.1556,0;.1814,-1.7406,0;1.3131,.9519,0;;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;.4416,-4.2375,0;-.929,-3.6294,0;1.6573,-3.3598,0;-1.086,-2.133,0;1.5025,-1.8633,0;-.4893,-.1031,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;1.2948,-.4048,0;
Duplicates	ChEBI195072
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195072.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195072.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195072.sdf