CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101349 (1430)

Formula C₁₁H₁₃NO₄

MW 223.23

InChIKey DZYBBBYFLOPVOL-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.4767

PSA 64.63

MR 56.3967

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.12793

PM7_Total_Energy_ev -2893.96533

PM7_Electronic_Energy_ev -16558.98987

PM7_Dipole_Debye 3.79198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.929

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 262.28

PM7_COSMO_Volue_cubic_ang 267.26

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 9.929

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 2.676207278644488

OPENEYE_Name methyl 2-(benzyloxycarbonylamino)acetate

SMILES c1ccc(cc1)COC(=O)NCC(=O)OC

Canonical_SMILES COC(=O)CNC(=O)OCc1ccccc1

InChI 1/C11H13NO4/c1-15-10(13)7-12-11(14)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)/f/h12H

InChI_3D 1S/C11H13NO4/c1-15-10(13)7-12-11(14)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)

AuxInfo 1/1/N:9,1,2,3,4,5,11,10,6,7,8,12,13,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s8s11;d7;d8;s7s9;s8s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,6.5104,0;-.866,4.5104,0;-3.4641,8.0104,0;0,3.0104,0;-1.7321,6.0104,0;-.866,5.5104,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-2.5981,7.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,8.4434,0;-3.7141,7.5774,0;-3.8971,8.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-.433,5.7604,0;

Duplicates CHEMBL101349

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101349.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101349.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101349.sdf

Formula	C₁₁H₁₃NO₄
MW	223.23
InChIKey	DZYBBBYFLOPVOL-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.4767
PSA	64.63
MR	56.3967
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.12793
PM7_Total_Energy_ev	-2893.96533
PM7_Electronic_Energy_ev	-16558.98987
PM7_Dipole_Debye	3.79198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.929
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	262.28
PM7_COSMO_Volue_cubic_ang	267.26
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	9.929
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	2.676207278644488
OPENEYE_Name	methyl 2-(benzyloxycarbonylamino)acetate
SMILES	c1ccc(cc1)COC(=O)NCC(=O)OC
Canonical_SMILES	COC(=O)CNC(=O)OCc1ccccc1
InChI	1/C11H13NO4/c1-15-10(13)7-12-11(14)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)/f/h12H
InChI_3D	1S/C11H13NO4/c1-15-10(13)7-12-11(14)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)
AuxInfo	1/1/N:9,1,2,3,4,5,11,10,6,7,8,12,13,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s8s11;d7;d8;s7s9;s8s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,6.5104,0;-.866,4.5104,0;-3.4641,8.0104,0;0,3.0104,0;-1.7321,6.0104,0;-.866,5.5104,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-2.5981,7.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,8.4434,0;-3.7141,7.5774,0;-3.8971,8.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-.433,5.7604,0;
Duplicates	CHEMBL101349
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101349.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101349.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101349.sdf