CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182786 (97757)

Formula C₈H₉NO₄

MW 183.16

InChIKey IFXDBKRFNXPGNO-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.68

logP 0.6673

PSA 89.79

MR 46.3725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.98465

PM7_Total_Energy_ev -2471.85656

PM7_Electronic_Energy_ev -12227.19309

PM7_Dipole_Debye 4.24526

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev 0.06

PM7_COSMO_Area_square_ang 206.39

PM7_COSMO_Volue_cubic_ang 204.67

PM7_Electron_Affinity_ev -0.06

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.778

PM7_Global_Hardness_ev 4.389

PM7_Global_Softness_ev 0.227842333105491

PM7_Chemical_Potential_ev -4.329

PM7_Electronigativity_ev 4.329

PM7_Back_Donation_Energy_ev -1.09725

PM7_Electrophilicity_ev 2.13491011619959

OPENEYE_Name 2-(3,5-dihydroxyanilino)acetic acid

SMILES c1c(cc(cc1O)O)NCC(=O)O

Canonical_SMILES OC(=O)CNc1cc(O)cc(c1)O

InChI 1/C8H9NO4/c10-6-1-5(2-7(11)3-6)9-4-8(12)13/h1-3,9-11H,4H2,(H,12,13)/f/h12H

InChI_3D 1S/C8H9NO4/c10-6-1-5(2-7(11)3-6)9-4-8(12)13/h1-3,9-11H,4H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,9,11,12,10,13/E:(1,2)(6,7)(10,11)(12,13)/F:1,2,3,8,4,5,6,7,9,11,12,13,10/E:(1,2)(6,7)(10,11)/rA:22nCCCCCCCCNOOOOHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s4s8;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7299,-2.0038,0;-1.7313,-1.0038,0;-1.7328,-.0038,0;-2.5952,-2.505,0;1.7328,-.0038,0;0,3.0104,0;-.8631,-2.5025,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;-2.1662,.2456,0;2.1662,.2456,0;-.433,3.2604,0;-.8624,-3.0025,0;

Duplicates ChEBI182786

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182786.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182786.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182786.sdf

Formula	C₈H₉NO₄
MW	183.16
InChIKey	IFXDBKRFNXPGNO-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.68
logP	0.6673
PSA	89.79
MR	46.3725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.98465
PM7_Total_Energy_ev	-2471.85656
PM7_Electronic_Energy_ev	-12227.19309
PM7_Dipole_Debye	4.24526
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	0.06
PM7_COSMO_Area_square_ang	206.39
PM7_COSMO_Volue_cubic_ang	204.67
PM7_Electron_Affinity_ev	-0.06
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.778
PM7_Global_Hardness_ev	4.389
PM7_Global_Softness_ev	0.227842333105491
PM7_Chemical_Potential_ev	-4.329
PM7_Electronigativity_ev	4.329
PM7_Back_Donation_Energy_ev	-1.09725
PM7_Electrophilicity_ev	2.13491011619959
OPENEYE_Name	2-(3,5-dihydroxyanilino)acetic acid
SMILES	c1c(cc(cc1O)O)NCC(=O)O
Canonical_SMILES	OC(=O)CNc1cc(O)cc(c1)O
InChI	1/C8H9NO4/c10-6-1-5(2-7(11)3-6)9-4-8(12)13/h1-3,9-11H,4H2,(H,12,13)/f/h12H
InChI_3D	1S/C8H9NO4/c10-6-1-5(2-7(11)3-6)9-4-8(12)13/h1-3,9-11H,4H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,9,11,12,10,13/E:(1,2)(6,7)(10,11)(12,13)/F:1,2,3,8,4,5,6,7,9,11,12,13,10/E:(1,2)(6,7)(10,11)/rA:22nCCCCCCCCNOOOOHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s4s8;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7299,-2.0038,0;-1.7313,-1.0038,0;-1.7328,-.0038,0;-2.5952,-2.505,0;1.7328,-.0038,0;0,3.0104,0;-.8631,-2.5025,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;-2.1662,.2456,0;2.1662,.2456,0;-.433,3.2604,0;-.8624,-3.0025,0;
Duplicates	ChEBI182786
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182786.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182786.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182786.sdf