CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17691 (6553)

Formula C₁₂H₁₃NO₅

MW 251.24

InChIKey CLGNQAIRBLDHIN-JHVZOGCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

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 0.02

logP 1.0057

PSA 95.86

MR 64.2425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.9901

PM7_Total_Energy_ev -3311.70759

PM7_Electronic_Energy_ev -19126.03035

PM7_Dipole_Debye 2.42557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 282.38

PM7_COSMO_Volue_cubic_ang 290.32

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.7967733644859814

OPENEYE_Name 2-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]acetic acid

SMILES c1cc(c(cc1C=CC(=O)NCC(=O)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)NCC(=O)O)ccc1O

InChI 1/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/f/h13,16H

InChI_3D 1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+

AuxInfo 1/1/N:11,1,7,2,8,3,12,4,5,6,9,10,13,16,14,15,17,18/E:(16,17)/F:11,1,7,2,8,3,12,4,5,6,9,10,13,16,14,17,15,18/rA:31nCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;s9s12;d9;d10;s5;s10;s6s11;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.0622,-.51,0;.866,3.5104,0;5.1969,-.0088,0;4.3316,.4925,0;3.4634,-1.0063,0;6.0607,-1.51,0;-1.735,2.0001,0;6.9289,-.0113,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.9463,-.4414,0;5.4475,.4239,0;4.3323,.9925,0;-2.1673,1.7489,0;7.3616,-.2619,0;

Duplicates ChEBI17691

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17691.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17691.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17691.sdf

Formula	C₁₂H₁₃NO₅
MW	251.24
InChIKey	CLGNQAIRBLDHIN-JHVZOGCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
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	0.02
logP	1.0057
PSA	95.86
MR	64.2425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.9901
PM7_Total_Energy_ev	-3311.70759
PM7_Electronic_Energy_ev	-19126.03035
PM7_Dipole_Debye	2.42557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	282.38
PM7_COSMO_Volue_cubic_ang	290.32
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.7967733644859814
OPENEYE_Name	2-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]acetic acid
SMILES	c1cc(c(cc1C=CC(=O)NCC(=O)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)NCC(=O)O)ccc1O
InChI	1/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/f/h13,16H
InChI_3D	1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+
AuxInfo	1/1/N:11,1,7,2,8,3,12,4,5,6,9,10,13,16,14,15,17,18/E:(16,17)/F:11,1,7,2,8,3,12,4,5,6,9,10,13,16,14,17,15,18/rA:31nCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;s9s12;d9;d10;s5;s10;s6s11;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.0622,-.51,0;.866,3.5104,0;5.1969,-.0088,0;4.3316,.4925,0;3.4634,-1.0063,0;6.0607,-1.51,0;-1.735,2.0001,0;6.9289,-.0113,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.9463,-.4414,0;5.4475,.4239,0;4.3323,.9925,0;-2.1673,1.7489,0;7.3616,-.2619,0;
Duplicates	ChEBI17691
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17691.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17691.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17691.sdf