CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189893 (104005)

Formula C₁₂H₁₅NO₆

MW 269.25

InChIKey WIGPKROUXMWBRT-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 0.9177

PSA 94.09

MR 65.493

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.14864

PM7_Total_Energy_ev -3633.71401

PM7_Electronic_Energy_ev -23524.69547

PM7_Dipole_Debye 3.01

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 279.45

PM7_COSMO_Volue_cubic_ang 308.51

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.824

PM7_Global_Hardness_ev 4.412

PM7_Global_Softness_ev 0.22665457842248413

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.103

PM7_Electrophilicity_ev 2.7032475067996375

OPENEYE_Name 2-[(2,3,4-trimethoxybenzoyl)amino]acetic acid

SMILES c1cc(c(c(c1C(=O)NCC(=O)O)OC)OC)OC

Canonical_SMILES COc1c(ccc(c1OC)OC)C(=O)NCC(=O)O

InChI 1/C12H15NO6/c1-17-8-5-4-7(10(18-2)11(8)19-3)12(16)13-6-9(14)15/h4-5H,6H2,1-3H3,(H,13,16)(H,14,15)/f/h13-14H

InChI_3D 1S/C12H15NO6/c1-17-8-5-4-7(10(18-2)11(8)19-3)12(16)13-6-9(14)15/h4-5H,6H2,1-3H3,(H,13,16)(H,14,15)

AuxInfo 1/1/N:9,10,11,1,2,12,3,4,8,5,6,7,13,15,16,14,17,18,19/E:(14,15)/F:9,10,11,1,2,12,3,4,8,5,6,7,13,16,15,14,17,18,19/rA:34nCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;;;;;s8;s7s12;d7;d8;s8;s4s9;s5s10;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.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;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-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 ChEBI189893

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189893.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189893.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189893.sdf

Formula	C₁₂H₁₅NO₆
MW	269.25
InChIKey	WIGPKROUXMWBRT-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	0.9177
PSA	94.09
MR	65.493
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.14864
PM7_Total_Energy_ev	-3633.71401
PM7_Electronic_Energy_ev	-23524.69547
PM7_Dipole_Debye	3.01
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	279.45
PM7_COSMO_Volue_cubic_ang	308.51
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.824
PM7_Global_Hardness_ev	4.412
PM7_Global_Softness_ev	0.22665457842248413
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.103
PM7_Electrophilicity_ev	2.7032475067996375
OPENEYE_Name	2-[(2,3,4-trimethoxybenzoyl)amino]acetic acid
SMILES	c1cc(c(c(c1C(=O)NCC(=O)O)OC)OC)OC
Canonical_SMILES	COc1c(ccc(c1OC)OC)C(=O)NCC(=O)O
InChI	1/C12H15NO6/c1-17-8-5-4-7(10(18-2)11(8)19-3)12(16)13-6-9(14)15/h4-5H,6H2,1-3H3,(H,13,16)(H,14,15)/f/h13-14H
InChI_3D	1S/C12H15NO6/c1-17-8-5-4-7(10(18-2)11(8)19-3)12(16)13-6-9(14)15/h4-5H,6H2,1-3H3,(H,13,16)(H,14,15)
AuxInfo	1/1/N:9,10,11,1,2,12,3,4,8,5,6,7,13,15,16,14,17,18,19/E:(14,15)/F:9,10,11,1,2,12,3,4,8,5,6,7,13,16,15,14,17,18,19/rA:34nCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;;;;;s8;s7s12;d7;d8;s8;s4s9;s5s10;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.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;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-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	ChEBI189893
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189893.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189893.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189893.sdf