CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI368997 (108728)

Formula C₁₀H₁₀NO₄

MW 208.19

InChIKey CJUMAFVKTCBCJK-NGSKOWDQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.3883

PSA 75.63

MR 52.0765

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.70415

PM7_Total_Energy_ev -2732.92225

PM7_Electronic_Energy_ev -14363.51686

PM7_Dipole_Debye 20.28566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.191

PM7_LUMO_Energy_ev 1.953

PM7_COSMO_Area_square_ang 240.41

PM7_COSMO_Volue_cubic_ang 239.72

PM7_Electron_Affinity_ev -1.953

PM7_Ionization_Energy_ev 5.191

PM7_Energy_Gap_ev 7.144

PM7_Global_Hardness_ev 3.572

PM7_Global_Softness_ev 0.2799552071668533

PM7_Chemical_Potential_ev -1.619

PM7_Electronigativity_ev 1.619

PM7_Back_Donation_Energy_ev -0.893

PM7_Electrophilicity_ev 0.3669038353863382

OPENEYE_Name 2-(benzyloxycarbonylamino)acetate

SMILES c1ccc(cc1)COC(=O)NCC(=O)[O-]

Canonical_SMILES O=C(NCC(=O)O)OCc1ccccc1

InChI 1/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-1/fC10H10NO4/h11H/q-1

InChI_3D 1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,10,9,6,7,8,11,12,13,14,15/E:(2,3)(4,5)(12,13)/F:m/E:m/rA:25nCCCCCCCCCCNO-OOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8s10;s7;d7;d8;s8s9;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;/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;0,3.0104,0;-1.7321,6.0104,0;-.866,5.5104,0;-3.4641,6.0104,0;-2.5981,7.5104,0;-1.7321,4.0104,0;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;-.5,3.0104,0;.5,3.0104,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-.433,5.7604,0;

Duplicates ChEBI368997

mol2_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000368750-0000368999/ChEBI368997.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000368750-0000368999/ChEBI368997.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000368750-0000368999/ChEBI368997.sdf

Formula	C₁₀H₁₀NO₄
MW	208.19
InChIKey	CJUMAFVKTCBCJK-NGSKOWDQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.3883
PSA	75.63
MR	52.0765
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.70415
PM7_Total_Energy_ev	-2732.92225
PM7_Electronic_Energy_ev	-14363.51686
PM7_Dipole_Debye	20.28566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.191
PM7_LUMO_Energy_ev	1.953
PM7_COSMO_Area_square_ang	240.41
PM7_COSMO_Volue_cubic_ang	239.72
PM7_Electron_Affinity_ev	-1.953
PM7_Ionization_Energy_ev	5.191
PM7_Energy_Gap_ev	7.144
PM7_Global_Hardness_ev	3.572
PM7_Global_Softness_ev	0.2799552071668533
PM7_Chemical_Potential_ev	-1.619
PM7_Electronigativity_ev	1.619
PM7_Back_Donation_Energy_ev	-0.893
PM7_Electrophilicity_ev	0.3669038353863382
OPENEYE_Name	2-(benzyloxycarbonylamino)acetate
SMILES	c1ccc(cc1)COC(=O)NCC(=O)[O-]
Canonical_SMILES	O=C(NCC(=O)O)OCc1ccccc1
InChI	1/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-1/fC10H10NO4/h11H/q-1
InChI_3D	1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,10,9,6,7,8,11,12,13,14,15/E:(2,3)(4,5)(12,13)/F:m/E:m/rA:25nCCCCCCCCCCNO-OOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8s10;s7;d7;d8;s8s9;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;/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;0,3.0104,0;-1.7321,6.0104,0;-.866,5.5104,0;-3.4641,6.0104,0;-2.5981,7.5104,0;-1.7321,4.0104,0;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;-.5,3.0104,0;.5,3.0104,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-.433,5.7604,0;
Duplicates	ChEBI368997
mol2_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000368750-0000368999/ChEBI368997.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000368750-0000368999/ChEBI368997.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000368750-0000368999/ChEBI368997.sdf