CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28595 (8296)

Formula C₁₀H₁₁NO₄

MW 209.2

InChIKey CPPDWYIPKSSNNM-YWZGMMCPNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP 0.5264

PSA 86.63

MR 52.6255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.24359

PM7_Total_Energy_ev -2744.84285

PM7_Electronic_Energy_ev -15219.59442

PM7_Dipole_Debye 2.44803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 230.06

PM7_COSMO_Volue_cubic_ang 246.33

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 9.13

PM7_Global_Hardness_ev 4.565

PM7_Global_Softness_ev 0.21905805038335158

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.14125

PM7_Electrophilicity_ev 2.494193209200438

OPENEYE_Name 2-[[2-(4-hydroxyphenyl)acetyl]amino]acetic acid

SMILES c1cc(ccc1CC(=O)NCC(=O)O)O

Canonical_SMILES O=C(Cc1ccc(cc1)O)NCC(=O)O

InChI 1/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)/f/h11,14H

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

AuxInfo 1/1/N:1,2,3,4,9,10,5,6,7,8,11,14,12,13,15/E:(1,2)(3,4)(14,15)/F:1,2,3,4,9,10,5,6,7,8,11,14,12,15,13/E:(1,2)(3,4)/rA:26nCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;s8;s7s10;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;.866,-4.5,0;0,-1,0;.866,-3.5,0;.866,-2.5,0;-.866,-2.5,0;0,-5,0;0,3.0104,0;1.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.366,-3.5,0;1.366,-3.5,0;1.299,-2.25,0;-.433,3.2604,0;1.7321,-5.5,0;

Duplicates ChEBI28595

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28595.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28595.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28595.sdf

Formula	C₁₀H₁₁NO₄
MW	209.2
InChIKey	CPPDWYIPKSSNNM-YWZGMMCPNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	0.5264
PSA	86.63
MR	52.6255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.24359
PM7_Total_Energy_ev	-2744.84285
PM7_Electronic_Energy_ev	-15219.59442
PM7_Dipole_Debye	2.44803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	230.06
PM7_COSMO_Volue_cubic_ang	246.33
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	9.13
PM7_Global_Hardness_ev	4.565
PM7_Global_Softness_ev	0.21905805038335158
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.14125
PM7_Electrophilicity_ev	2.494193209200438
OPENEYE_Name	2-[[2-(4-hydroxyphenyl)acetyl]amino]acetic acid
SMILES	c1cc(ccc1CC(=O)NCC(=O)O)O
Canonical_SMILES	O=C(Cc1ccc(cc1)O)NCC(=O)O
InChI	1/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)
AuxInfo	1/1/N:1,2,3,4,9,10,5,6,7,8,11,14,12,13,15/E:(1,2)(3,4)(14,15)/F:1,2,3,4,9,10,5,6,7,8,11,14,12,15,13/E:(1,2)(3,4)/rA:26nCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;s8;s7s10;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;.866,-4.5,0;0,-1,0;.866,-3.5,0;.866,-2.5,0;-.866,-2.5,0;0,-5,0;0,3.0104,0;1.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.366,-3.5,0;1.366,-3.5,0;1.299,-2.25,0;-.433,3.2604,0;1.7321,-5.5,0;
Duplicates	ChEBI28595
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28595.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28595.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28595.sdf