CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34556 (11062)

Formula C₁₁H₁₃NO₄

MW 223.23

InChIKey XEGGRYVFLWGFHI-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.303

PSA 56.79

MR 56.8467

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.51502

PM7_Total_Energy_ev -2893.5512

PM7_Electronic_Energy_ev -17786.08036

PM7_Dipole_Debye 2.66419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 245.94

PM7_COSMO_Volue_cubic_ang 259.05

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 2.2891132816982216

OPENEYE_Name (2,2-dimethyl-1,3-benzodioxol-4-yl) ~{N}-methylcarbamate

SMILES c1cc2c(c(c1)OC(=O)NC)OC(O2)(C)C

Canonical_SMILES CNC(=O)Oc1cccc2c1OC(O2)(C)C

InChI 1/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)

AuxInfo 1/1/N:9,10,11,1,3,2,6,4,5,7,8,12,13,16,14,15/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s8;s8;;s7s11;d7;s4s8;s5s8;s6s7;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;1.7332,-3.0042,0;3.2858,-.5036,0;4.5862,.6675,0;4.029,-1.1727,0;.8663,-4.5037,0;1.7326,-4.0042,0;2.5995,-2.5047,0;2.6938,.311,0;2.6938,-1.3184,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.9208,.2959,0;4.2516,1.039,0;4.9578,1.0021,0;3.6944,-1.5443,0;4.3635,-.8011,0;4.4006,-1.5073,0;1.1161,-4.9369,0;.6166,-4.0705,0;.4332,-4.7535,0;2.1655,-4.2544,0;

Duplicates ChEBI34556

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34556.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34556.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34556.sdf

Formula	C₁₁H₁₃NO₄
MW	223.23
InChIKey	XEGGRYVFLWGFHI-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.303
PSA	56.79
MR	56.8467
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.51502
PM7_Total_Energy_ev	-2893.5512
PM7_Electronic_Energy_ev	-17786.08036
PM7_Dipole_Debye	2.66419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	245.94
PM7_COSMO_Volue_cubic_ang	259.05
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	2.2891132816982216
OPENEYE_Name	(2,2-dimethyl-1,3-benzodioxol-4-yl) ~{N}-methylcarbamate
SMILES	c1cc2c(c(c1)OC(=O)NC)OC(O2)(C)C
Canonical_SMILES	CNC(=O)Oc1cccc2c1OC(O2)(C)C
InChI	1/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)
AuxInfo	1/1/N:9,10,11,1,3,2,6,4,5,7,8,12,13,16,14,15/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s8;s8;;s7s11;d7;s4s8;s5s8;s6s7;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;1.7332,-3.0042,0;3.2858,-.5036,0;4.5862,.6675,0;4.029,-1.1727,0;.8663,-4.5037,0;1.7326,-4.0042,0;2.5995,-2.5047,0;2.6938,.311,0;2.6938,-1.3184,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.9208,.2959,0;4.2516,1.039,0;4.9578,1.0021,0;3.6944,-1.5443,0;4.3635,-.8011,0;4.4006,-1.5073,0;1.1161,-4.9369,0;.6166,-4.0705,0;.4332,-4.7535,0;2.1655,-4.2544,0;
Duplicates	ChEBI34556
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34556.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34556.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34556.sdf