CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI566519 (108788)

Formula C₁₂H₁₄O₅

MW 238.24

InChIKey YTFVRYKNXDADBI-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.8102

PSA 64.99

MR 62.5878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.17589

PM7_Total_Energy_ev -3138.00141

PM7_Electronic_Energy_ev -18788.95007

PM7_Dipole_Debye 3.94555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 265.97

PM7_COSMO_Volue_cubic_ang 281.98

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 3.220439027311931

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

SMILES c1c(cc(c(c1OC)OC)OC)C=CC(=O)O

Canonical_SMILES COc1cc(/C=C/C(=O)O)cc(c1OC)OC

InChI 1/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+

AuxInfo 1/1/N:10,11,12,7,8,1,2,3,4,5,9,6,13,14,15,16,17/E:(1,2)(6,7)(9,10)(13,14)(15,16)/F:10,11,12,7,8,1,2,3,4,5,9,6,14,13,15,16,17/E:(1,2)(6,7)(9,10)(15,16)/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;d9;s9;s4s10;s5s11;s6s12;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;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;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-3,0;1.7321,-3,0;-1.735,2.0001,0;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;-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;1.7321,-3.5,0;

Duplicates ChEBI566519

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566500-0000566749/ChEBI566519.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566500-0000566749/ChEBI566519.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566500-0000566749/ChEBI566519.sdf

Formula	C₁₂H₁₄O₅
MW	238.24
InChIKey	YTFVRYKNXDADBI-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.8102
PSA	64.99
MR	62.5878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.17589
PM7_Total_Energy_ev	-3138.00141
PM7_Electronic_Energy_ev	-18788.95007
PM7_Dipole_Debye	3.94555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	265.97
PM7_COSMO_Volue_cubic_ang	281.98
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	3.220439027311931
OPENEYE_Name	(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILES	c1c(cc(c(c1OC)OC)OC)C=CC(=O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O)cc(c1OC)OC
InChI	1/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
AuxInfo	1/1/N:10,11,12,7,8,1,2,3,4,5,9,6,13,14,15,16,17/E:(1,2)(6,7)(9,10)(13,14)(15,16)/F:10,11,12,7,8,1,2,3,4,5,9,6,14,13,15,16,17/E:(1,2)(6,7)(9,10)(15,16)/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;d9;s9;s4s10;s5s11;s6s12;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;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;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-3,0;1.7321,-3,0;-1.735,2.0001,0;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;-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;1.7321,-3.5,0;
Duplicates	ChEBI566519
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566500-0000566749/ChEBI566519.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566500-0000566749/ChEBI566519.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566500-0000566749/ChEBI566519.sdf