CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09245_s0 (8903)

Formula C₁₁H₁₃NO₃

MW 207.23

InChIKey MXUNKHLAEDCYJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.3775

PSA 49.77

MR 58.8858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.35496

PM7_Total_Energy_ev -2598.58031

PM7_Electronic_Energy_ev -15337.0231

PM7_Dipole_Debye 6.03711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 234.86

PM7_COSMO_Volue_cubic_ang 244.96

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 2.2702075662326

OPENEYE_Name (5~{S})-5-(hydroxymethyl)-3-(m-tolyl)oxazolidin-2-one

SMILES c1cc(cc(c1)N2C(=O)OC(C2)CO)C

Canonical_SMILES OC[C@H]1OC(=O)N(C1)c1cccc(c1)C

InChI 1/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3

InChI_3D 1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:10,1,2,3,4,8,11,5,6,9,7,12,15,13,14/rA:28cCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s5;s9;s6s7s8;d7;s7s9;s11;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s11;s11;s15;/rC:1.7737,-2.5438,0;2.7681,-2.4375,0;1.1838,-1.7299,0;2.5886,-.7117,0;3.1785,-1.5256,0;1.5883,-.8097,0;1.3131,.9519,0;;-.3065,.9519,0;4.1733,-1.4236,0;-1.1836,2.4662,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;1.5705,-3.0006,0;3.0615,-2.8423,0;.6866,-1.783,0;2.7939,-.2557,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;4.1223,-.9262,0;4.2243,-1.921,0;4.6707,-1.3726,0;-1.6163,2.2156,0;-.751,2.7168,0;-2.1848,3.3308,0;

Duplicates DB09245_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09245_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09245_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09245_s0.sdf

Formula	C₁₁H₁₃NO₃
MW	207.23
InChIKey	MXUNKHLAEDCYJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.3775
PSA	49.77
MR	58.8858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.35496
PM7_Total_Energy_ev	-2598.58031
PM7_Electronic_Energy_ev	-15337.0231
PM7_Dipole_Debye	6.03711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	234.86
PM7_COSMO_Volue_cubic_ang	244.96
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	2.2702075662326
OPENEYE_Name	(5~{S})-5-(hydroxymethyl)-3-(m-tolyl)oxazolidin-2-one
SMILES	c1cc(cc(c1)N2C(=O)OC(C2)CO)C
Canonical_SMILES	OC[C@H]1OC(=O)N(C1)c1cccc(c1)C
InChI	1/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3
InChI_3D	1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:10,1,2,3,4,8,11,5,6,9,7,12,15,13,14/rA:28cCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s5;s9;s6s7s8;d7;s7s9;s11;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s11;s11;s15;/rC:1.7737,-2.5438,0;2.7681,-2.4375,0;1.1838,-1.7299,0;2.5886,-.7117,0;3.1785,-1.5256,0;1.5883,-.8097,0;1.3131,.9519,0;;-.3065,.9519,0;4.1733,-1.4236,0;-1.1836,2.4662,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;1.5705,-3.0006,0;3.0615,-2.8423,0;.6866,-1.783,0;2.7939,-.2557,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;4.1223,-.9262,0;4.2243,-1.921,0;4.6707,-1.3726,0;-1.6163,2.2156,0;-.751,2.7168,0;-2.1848,3.3308,0;
Duplicates	DB09245_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09245_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09245_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09245_s0.sdf