CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28089 (8013)

Formula C₉H₁₁NO₄

MW 197.19

InChIKey CNIUEVQJABPUIJ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.73

logP 0.7576

PSA 89.79

MR 48.348

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.45835

PM7_Total_Energy_ev -2620.42317

PM7_Electronic_Energy_ev -14127.41552

PM7_Dipole_Debye 2.44805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 218.36

PM7_COSMO_Volue_cubic_ang 230.42

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 9.176

PM7_Global_Hardness_ev 4.588

PM7_Global_Softness_ev 0.21795989537925023

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -1.147

PM7_Electrophilicity_ev 2.3030088273757627

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

SMILES c1cc(ccc1CC(C(=O)O)NO)O

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

InChI 1/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13,14/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,10,12,13,11,14/E:(1,2)(3,4)/rA:25cCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s7;s10;s1;s2;s3;s4;s8;s8;s9;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;-1,-2,0;-.866,-3.5,0;0,3.0104,0;.866,-3.5,0;-1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-1.25,-2.433,0;-.433,3.2604,0;.866,-4,0;-2,-1.134,0;

Duplicates ChEBI28089

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28089.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28089.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28089.sdf

Formula	C₉H₁₁NO₄
MW	197.19
InChIKey	CNIUEVQJABPUIJ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.73
logP	0.7576
PSA	89.79
MR	48.348
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.45835
PM7_Total_Energy_ev	-2620.42317
PM7_Electronic_Energy_ev	-14127.41552
PM7_Dipole_Debye	2.44805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	218.36
PM7_COSMO_Volue_cubic_ang	230.42
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	9.176
PM7_Global_Hardness_ev	4.588
PM7_Global_Softness_ev	0.21795989537925023
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-1.147
PM7_Electrophilicity_ev	2.3030088273757627
OPENEYE_Name	(2~{S})-2-(hydroxyamino)-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NO)O
Canonical_SMILES	ON[C@H](C(=O)O)Cc1ccc(cc1)O
InChI	1/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13,14/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,10,12,13,11,14/E:(1,2)(3,4)/rA:25cCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s7;s10;s1;s2;s3;s4;s8;s8;s9;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;-1,-2,0;-.866,-3.5,0;0,3.0104,0;.866,-3.5,0;-1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-1.25,-2.433,0;-.433,3.2604,0;.866,-4,0;-2,-1.134,0;
Duplicates	ChEBI28089
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28089.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28089.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28089.sdf