CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193400 (106742)

Formula C₁₁H₁₂O₅

MW 224.21

InChIKey NDGIDRFOPAADDX-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.5072

PSA 75.99

MR 58.1188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.65533

PM7_Total_Energy_ev -2988.51809

PM7_Electronic_Energy_ev -16873.18106

PM7_Dipole_Debye 1.66757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 249.29

PM7_COSMO_Volue_cubic_ang 259.19

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -5.2305

PM7_Electronigativity_ev 5.2305

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 3.2910056838686397

OPENEYE_Name (~{E})-3-(3-hydroxy-4,5-dimethoxy-phenyl)prop-2-enoic acid

SMILES c1c(cc(c(c1O)OC)OC)C=CC(=O)O

Canonical_SMILES COc1c(O)cc(cc1OC)/C=C/C(=O)O

InChI 1/C11H12O5/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6,12H,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H12O5/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6,12H,1-2H3,(H,13,14)/b4-3+

AuxInfo 1/1/N:10,11,7,8,1,2,3,4,5,9,6,13,12,14,15,16/E:(13,14)/F:10,11,7,8,1,2,3,4,5,9,6,13,14,12,15,16/rA:28nCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;d9;s4;s9;s5s10;s6s11;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7379,3.0001,0;-.866,3.5104,0;0,-3,0;-1.735,2.0001,0;1.7321,-3,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;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;-2.1673,1.7489,0;1.7321,-3.5,0;

Duplicates ChEBI193400

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193400.sdf

Formula	C₁₁H₁₂O₅
MW	224.21
InChIKey	NDGIDRFOPAADDX-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.5072
PSA	75.99
MR	58.1188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.65533
PM7_Total_Energy_ev	-2988.51809
PM7_Electronic_Energy_ev	-16873.18106
PM7_Dipole_Debye	1.66757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	249.29
PM7_COSMO_Volue_cubic_ang	259.19
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-5.2305
PM7_Electronigativity_ev	5.2305
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	3.2910056838686397
OPENEYE_Name	(~{E})-3-(3-hydroxy-4,5-dimethoxy-phenyl)prop-2-enoic acid
SMILES	c1c(cc(c(c1O)OC)OC)C=CC(=O)O
Canonical_SMILES	COc1c(O)cc(cc1OC)/C=C/C(=O)O
InChI	1/C11H12O5/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6,12H,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H12O5/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6,12H,1-2H3,(H,13,14)/b4-3+
AuxInfo	1/1/N:10,11,7,8,1,2,3,4,5,9,6,13,12,14,15,16/E:(13,14)/F:10,11,7,8,1,2,3,4,5,9,6,13,14,12,15,16/rA:28nCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;d9;s4;s9;s5s10;s6s11;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7379,3.0001,0;-.866,3.5104,0;0,-3,0;-1.735,2.0001,0;1.7321,-3,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;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;-2.1673,1.7489,0;1.7321,-3.5,0;
Duplicates	ChEBI193400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193400.sdf