CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190370 (104432)

Formula C₁₀H₁₁NO₅

MW 225.2

InChIKey QRODIANDORLRBY-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP 0.6061

PSA 95.86

MR 54.532

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.37944

PM7_Total_Energy_ev -3039.66039

PM7_Electronic_Energy_ev -16982.05706

PM7_Dipole_Debye 4.34085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 241.01

PM7_COSMO_Volue_cubic_ang 252.51

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.699

PM7_Global_Hardness_ev 4.3495

PM7_Global_Softness_ev 0.22991148407862974

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -1.087375

PM7_Electrophilicity_ev 2.867574462581906

OPENEYE_Name 2-[(3-hydroxy-5-methoxy-benzoyl)amino]acetic acid

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

Canonical_SMILES COc1cc(O)cc(c1)C(=O)NCC(=O)O

InChI 1/C10H11NO5/c1-16-8-3-6(2-7(12)4-8)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H11NO5/c1-16-8-3-6(2-7(12)4-8)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)

AuxInfo 1/1/N:9,1,2,3,10,4,5,6,8,7,11,14,13,15,12,16/E:(13,14)/F:9,1,2,3,10,4,5,6,8,7,11,14,15,13,12,16/rA:27nCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;s8;s7s10;d7;d8;s5;s8;s6s9;s1;s2;s3;s9;s9;s9;s10;s10;s11;s14;s15;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-3.4619,-2.0063,0;-.866,3.5104,0;-2.5966,-1.505,0;-1.7313,-1.0038,0;-2.5995,.495,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-3.4605,-3.0063,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;-1.298,-1.2531,0;2.1662,.2456,0;-3.8931,-3.2569,0;

Duplicates ChEBI190370

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190370.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190370.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190370.sdf

Formula	C₁₀H₁₁NO₅
MW	225.2
InChIKey	QRODIANDORLRBY-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	0.6061
PSA	95.86
MR	54.532
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.37944
PM7_Total_Energy_ev	-3039.66039
PM7_Electronic_Energy_ev	-16982.05706
PM7_Dipole_Debye	4.34085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	241.01
PM7_COSMO_Volue_cubic_ang	252.51
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.699
PM7_Global_Hardness_ev	4.3495
PM7_Global_Softness_ev	0.22991148407862974
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-1.087375
PM7_Electrophilicity_ev	2.867574462581906
OPENEYE_Name	2-[(3-hydroxy-5-methoxy-benzoyl)amino]acetic acid
SMILES	c1c(cc(cc1O)OC)C(=O)NCC(=O)O
Canonical_SMILES	COc1cc(O)cc(c1)C(=O)NCC(=O)O
InChI	1/C10H11NO5/c1-16-8-3-6(2-7(12)4-8)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H11NO5/c1-16-8-3-6(2-7(12)4-8)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)
AuxInfo	1/1/N:9,1,2,3,10,4,5,6,8,7,11,14,13,15,12,16/E:(13,14)/F:9,1,2,3,10,4,5,6,8,7,11,14,15,13,12,16/rA:27nCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;s8;s7s10;d7;d8;s5;s8;s6s9;s1;s2;s3;s9;s9;s9;s10;s10;s11;s14;s15;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-3.4619,-2.0063,0;-.866,3.5104,0;-2.5966,-1.505,0;-1.7313,-1.0038,0;-2.5995,.495,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-3.4605,-3.0063,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;-1.298,-1.2531,0;2.1662,.2456,0;-3.8931,-3.2569,0;
Duplicates	ChEBI190370
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190370.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190370.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190370.sdf