CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189778 (103924)

Formula C₁₀H₁₁NO₄

MW 209.2

InChIKey JPKBHIBVUXBFSZ-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 0.9005

PSA 75.63

MR 52.509

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.74728

PM7_Total_Energy_ev -2744.2036

PM7_Electronic_Energy_ev -14940.14897

PM7_Dipole_Debye 3.99779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 237.9

PM7_COSMO_Volue_cubic_ang 242.62

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 2.783257299270073

OPENEYE_Name 2-[(3-methoxybenzoyl)amino]acetic acid

SMILES c1cc(cc(c1)OC)C(=O)NCC(=O)O

Canonical_SMILES COc1cccc(c1)C(=O)NCC(=O)O

InChI 1/C10H11NO4/c1-15-8-4-2-3-7(5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)/f/h11-12H

InChI_3D 1S/C10H11NO4/c1-15-8-4-2-3-7(5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

AuxInfo 1/1/N:9,1,2,3,4,10,5,6,8,7,11,13,14,12,15/E:(12,13)/F:9,1,2,3,4,10,5,6,8,7,11,14,13,12,15/rA:26nCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s8;s7s10;d7;d8;s8;s6s9;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;-.866,3.5104,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;4.3287,-1.5075,0;5.1969,-.0088,0;0,3.0104,0;-1.3001,.2469,0;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;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;5.6295,-.2594,0;

Duplicates ChEBI189778

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189778.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189778.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189778.sdf

Formula	C₁₀H₁₁NO₄
MW	209.2
InChIKey	JPKBHIBVUXBFSZ-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	0.9005
PSA	75.63
MR	52.509
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.74728
PM7_Total_Energy_ev	-2744.2036
PM7_Electronic_Energy_ev	-14940.14897
PM7_Dipole_Debye	3.99779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	237.9
PM7_COSMO_Volue_cubic_ang	242.62
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	2.783257299270073
OPENEYE_Name	2-[(3-methoxybenzoyl)amino]acetic acid
SMILES	c1cc(cc(c1)OC)C(=O)NCC(=O)O
Canonical_SMILES	COc1cccc(c1)C(=O)NCC(=O)O
InChI	1/C10H11NO4/c1-15-8-4-2-3-7(5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)/f/h11-12H
InChI_3D	1S/C10H11NO4/c1-15-8-4-2-3-7(5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
AuxInfo	1/1/N:9,1,2,3,4,10,5,6,8,7,11,13,14,12,15/E:(12,13)/F:9,1,2,3,4,10,5,6,8,7,11,14,13,12,15/rA:26nCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s8;s7s10;d7;d8;s8;s6s9;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;-.866,3.5104,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;4.3287,-1.5075,0;5.1969,-.0088,0;0,3.0104,0;-1.3001,.2469,0;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;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;5.6295,-.2594,0;
Duplicates	ChEBI189778
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189778.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189778.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189778.sdf