CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49336_p7 (14229)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey GEYBMYRBIABFTA-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.56

logP -0.0672

PSA 74.17

MR 53.2509

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.17924

PM7_Total_Energy_ev -2474.91993

PM7_Electronic_Energy_ev -13815.03188

PM7_Dipole_Debye 12.00236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 227.09

PM7_COSMO_Volue_cubic_ang 237.02

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 2.78937467131588

OPENEYE_Name (2~{S})-2-azaniumyl-3-(4-methoxyphenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])OC

Canonical_SMILES COc1ccc(cc1)C[C@@H](C(=O)O)[NH3+]

InChI 1/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/f/h11H

InChI_3D 1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/p+1/t9-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,10,7,11,12,13,14/E:(2,3)(4,5)(12,13)/F:m/E:m/rA:27cCCCCCCCCCCN+OO-OHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;d7;s7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;-.866,3.5104,0;0,-1,0;0,-2,0;-1,-2,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates ChEBI49336_p7;ChEBI192376_s0_p7;ChEBI192378_p7;ChEBI193554

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49336_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49336_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49336_p7.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	GEYBMYRBIABFTA-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.56
logP	-0.0672
PSA	74.17
MR	53.2509
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.17924
PM7_Total_Energy_ev	-2474.91993
PM7_Electronic_Energy_ev	-13815.03188
PM7_Dipole_Debye	12.00236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	227.09
PM7_COSMO_Volue_cubic_ang	237.02
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	2.78937467131588
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(4-methoxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])OC
Canonical_SMILES	COc1ccc(cc1)C[C@@H](C(=O)O)[NH3+]
InChI	1/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/f/h11H
InChI_3D	1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,10,7,11,12,13,14/E:(2,3)(4,5)(12,13)/F:m/E:m/rA:27cCCCCCCCCCCN+OO-OHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;d7;s7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;-.866,3.5104,0;0,-1,0;0,-2,0;-1,-2,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	ChEBI49336_p7;ChEBI192376_s0_p7;ChEBI192378_p7;ChEBI193554
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49336_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49336_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49336_p7.sdf