CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183335_s0_p7 (98150)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey AXDLCFOOGCNDST-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 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.8

logP -0.4189

PSA 74.14

MR 53.6832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.09749

PM7_Total_Energy_ev -2475.11048

PM7_Electronic_Energy_ev -14024.4212

PM7_Dipole_Debye 11.23879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 224.73

PM7_COSMO_Volue_cubic_ang 241.12

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.972

PM7_Electronigativity_ev 4.972

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.8785263157894736

OPENEYE_Name (2~{S})-3-(4-hydroxyphenyl)-2-(methylammonio)propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH2+]C)O

Canonical_SMILES C[NH2+][C@H](C(=O)O)Cc1ccc(cc1)O

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

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

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,10,7,11,13,12,14/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:27cCCCCCCCCCCN+OOO-HHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s8s10;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s13;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-4,0;0,-1,0;0,-2,0;0,-3,0;-1.5,-1.134,0;0,3.0104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-4,0;-.5,-4,0;0,-4.5,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-3,0;-.433,3.2604,0;.5,-3,0;

Duplicates ChEBI183335_s0_p7;ChEBI184073_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183335_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183335_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183335_s0_p7.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	AXDLCFOOGCNDST-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	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.8
logP	-0.4189
PSA	74.14
MR	53.6832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.09749
PM7_Total_Energy_ev	-2475.11048
PM7_Electronic_Energy_ev	-14024.4212
PM7_Dipole_Debye	11.23879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	224.73
PM7_COSMO_Volue_cubic_ang	241.12
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.972
PM7_Electronigativity_ev	4.972
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.8785263157894736
OPENEYE_Name	(2~{S})-3-(4-hydroxyphenyl)-2-(methylammonio)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH2+]C)O
Canonical_SMILES	C[NH2+][C@H](C(=O)O)Cc1ccc(cc1)O
InChI	1/C10H13NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,11-12H,6H2,1H3,(H,13,14)/f/h11H
InChI_3D	1S/C10H13NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,11-12H,6H2,1H3,(H,13,14)/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,10,7,11,13,12,14/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:27cCCCCCCCCCCN+OOO-HHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s8s10;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s13;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-4,0;0,-1,0;0,-2,0;0,-3,0;-1.5,-1.134,0;0,3.0104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-4,0;-.5,-4,0;0,-4.5,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-3,0;-.433,3.2604,0;.5,-3,0;
Duplicates	ChEBI183335_s0_p7;ChEBI184073_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183335_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183335_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183335_s0_p7.sdf