CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189758 (103906)

Formula C₁₀H₁₁NO₄

MW 209.2

InChIKey BBPLIEPYXSKRMQ-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 -143.59082

PM7_Total_Energy_ev -2744.2274

PM7_Electronic_Energy_ev -15640.47129

PM7_Dipole_Debye 2.74375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.909

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 225.94

PM7_COSMO_Volue_cubic_ang 242.8

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.909

PM7_Energy_Gap_ev 9.295

PM7_Global_Hardness_ev 4.6475

PM7_Global_Softness_ev 0.2151694459386767

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -1.161875

PM7_Electrophilicity_ev 2.9783090102205487

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

SMILES c1ccc(c(c1)C(=O)NCC(=O)O)OC

Canonical_SMILES COc1ccccc1C(=O)NCC(=O)O

InChI 1/C10H11NO4/c1-15-8-5-3-2-4-7(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/c1-15-8-5-3-2-4-7(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;s2;d3;d4s5;s5;;;s8;s7s10;d7;d8;s8;s6s9;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.4729,3.995,0;-.866,3.5104,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;3.4759,4.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;3.9096,5.2437,0;

Duplicates ChEBI189758

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189758.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189758.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189758.sdf

Formula	C₁₀H₁₁NO₄
MW	209.2
InChIKey	BBPLIEPYXSKRMQ-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	-143.59082
PM7_Total_Energy_ev	-2744.2274
PM7_Electronic_Energy_ev	-15640.47129
PM7_Dipole_Debye	2.74375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.909
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	225.94
PM7_COSMO_Volue_cubic_ang	242.8
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.909
PM7_Energy_Gap_ev	9.295
PM7_Global_Hardness_ev	4.6475
PM7_Global_Softness_ev	0.2151694459386767
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-1.161875
PM7_Electrophilicity_ev	2.9783090102205487
OPENEYE_Name	2-[(2-methoxybenzoyl)amino]acetic acid
SMILES	c1ccc(c(c1)C(=O)NCC(=O)O)OC
Canonical_SMILES	COc1ccccc1C(=O)NCC(=O)O
InChI	1/C10H11NO4/c1-15-8-5-3-2-4-7(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/c1-15-8-5-3-2-4-7(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;s2;d3;d4s5;s5;;;s8;s7s10;d7;d8;s8;s6s9;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.4729,3.995,0;-.866,3.5104,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;3.4759,4.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;3.9096,5.2437,0;
Duplicates	ChEBI189758
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189758.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189758.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189758.sdf