CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183335_s0_p0 (98149)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey AXDLCFOOGCNDST-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

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 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.51

logP 0.9982

PSA 69.56

MR 52.4255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.34167

PM7_Total_Energy_ev -2475.91575

PM7_Electronic_Energy_ev -14025.25311

PM7_Dipole_Debye 4.38914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 225.69

PM7_COSMO_Volue_cubic_ang 240.47

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 9.16

PM7_Global_Hardness_ev 4.58

PM7_Global_Softness_ev 0.2183406113537118

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -1.145

PM7_Electrophilicity_ev 2.373752074235808

OPENEYE_Name (2~{S})-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC)O

Canonical_SMILES CN[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/h13H

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)/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:8,1,2,3,4,9,5,6,10,7,11,13,14,12/E:(2,3)(4,5)/rA:27cCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s8s10;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;-.866,-3.5,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,3.2604,0;2,-1.134,0;

Duplicates ChEBI183335_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183335_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183335_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183335_s0_p0.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	AXDLCFOOGCNDST-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
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	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.51
logP	0.9982
PSA	69.56
MR	52.4255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.34167
PM7_Total_Energy_ev	-2475.91575
PM7_Electronic_Energy_ev	-14025.25311
PM7_Dipole_Debye	4.38914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	225.69
PM7_COSMO_Volue_cubic_ang	240.47
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	9.16
PM7_Global_Hardness_ev	4.58
PM7_Global_Softness_ev	0.2183406113537118
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-1.145
PM7_Electrophilicity_ev	2.373752074235808
OPENEYE_Name	(2~{S})-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC)O
Canonical_SMILES	CN[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/h13H
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)/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:8,1,2,3,4,9,5,6,10,7,11,13,14,12/E:(2,3)(4,5)/rA:27cCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s8s10;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;-.866,-3.5,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,3.2604,0;2,-1.134,0;
Duplicates	ChEBI183335_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183335_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183335_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183335_s0_p0.sdf