CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192994 (106459)

Formula C₁₀H₁₃NO₄

MW 211.22

InChIKey QRXPIKKZQGWJMW-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.22

logP -0.3616

PSA 94.4

MR 55.2739

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.49957

PM7_Total_Energy_ev -2769.93875

PM7_Electronic_Energy_ev -15758.71538

PM7_Dipole_Debye 11.44482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 235.24

PM7_COSMO_Volue_cubic_ang 247.05

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -4.421

PM7_Electronigativity_ev 4.421

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 2.2585210307372314

OPENEYE_Name (2~{S})-2-azaniumyl-3-(3-hydroxy-4-methoxy-phenyl)propanoate

SMILES c1cc(c(cc1CC(C(=O)[O-])[NH3+])O)OC

Canonical_SMILES COc1ccc(cc1O)C[C@@H](C(=O)O)[NH3+]

InChI 1/C10H13NO4/c1-15-9-3-2-6(5-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/f/h11H

InChI_3D 1S/C10H13NO4/c1-15-9-3-2-6(5-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/p+1/t7-/m0/s1

AuxInfo 1/1/N:8,1,2,9,3,4,10,6,5,7,11,14,12,13,15/E:(13,14)/F:m/E:m/rA:28cCCCCCCCCCCN+O-OOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;s10;s7;d7;s6;s5s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s11;s11;s11;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;2.5956,-2.2371,0;1.0968,-1.3689,0;0,3.0104,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;.433,3.2604,0;

Duplicates ChEBI192994;ChEBI193023_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192994.sdf

Formula	C₁₀H₁₃NO₄
MW	211.22
InChIKey	QRXPIKKZQGWJMW-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.22
logP	-0.3616
PSA	94.4
MR	55.2739
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.49957
PM7_Total_Energy_ev	-2769.93875
PM7_Electronic_Energy_ev	-15758.71538
PM7_Dipole_Debye	11.44482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	235.24
PM7_COSMO_Volue_cubic_ang	247.05
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-4.421
PM7_Electronigativity_ev	4.421
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	2.2585210307372314
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3-hydroxy-4-methoxy-phenyl)propanoate
SMILES	c1cc(c(cc1CC(C(=O)[O-])[NH3+])O)OC
Canonical_SMILES	COc1ccc(cc1O)C[C@@H](C(=O)O)[NH3+]
InChI	1/C10H13NO4/c1-15-9-3-2-6(5-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/f/h11H
InChI_3D	1S/C10H13NO4/c1-15-9-3-2-6(5-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/p+1/t7-/m0/s1
AuxInfo	1/1/N:8,1,2,9,3,4,10,6,5,7,11,14,12,13,15/E:(13,14)/F:m/E:m/rA:28cCCCCCCCCCCN+O-OOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;s10;s7;d7;s6;s5s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s11;s11;s11;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;2.5956,-2.2371,0;1.0968,-1.3689,0;0,3.0104,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;.433,3.2604,0;
Duplicates	ChEBI192994;ChEBI193023_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192994.sdf