CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI583580 (108793)

Formula C₁₂H₁₆O₅

MW 240.26

InChIKey ZCYXGVJUZBKJAI-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

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 1.15

logP 1.7296

PSA 64.99

MR 62.2698

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.96753

PM7_Total_Energy_ev -3165.81511

PM7_Electronic_Energy_ev -19395.79408

PM7_Dipole_Debye 2.18994

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 274.2

PM7_COSMO_Volue_cubic_ang 287.53

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 2.2201

OPENEYE_Name 3-(3,4,5-trimethoxyphenyl)propanoic acid

SMILES c1c(cc(c(c1OC)OC)OC)CCC(=O)O

Canonical_SMILES COc1cc(CCC(=O)O)cc(c1OC)OC

InChI 1/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)

AuxInfo 1/1/N:8,9,10,11,12,1,2,3,4,5,7,6,13,14,15,16,17/E:(1,2)(6,7)(9,10)(13,14)(15,16)/F:8,9,10,11,12,1,2,3,4,5,7,6,14,13,15,16,17/E:(1,2)(6,7)(9,10)(15,16)/rA:33nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;s3;s7s11;d7;s7;s4s8;s5s9;s6s10;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;0,-2,0;-.866,-3.5,0;.866,-3.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;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;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;.866,-4,0;

Duplicates ChEBI583580

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000583500-0000583749/ChEBI583580.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000583500-0000583749/ChEBI583580.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000583500-0000583749/ChEBI583580.sdf

Formula	C₁₂H₁₆O₅
MW	240.26
InChIKey	ZCYXGVJUZBKJAI-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
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	1.15
logP	1.7296
PSA	64.99
MR	62.2698
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.96753
PM7_Total_Energy_ev	-3165.81511
PM7_Electronic_Energy_ev	-19395.79408
PM7_Dipole_Debye	2.18994
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	274.2
PM7_COSMO_Volue_cubic_ang	287.53
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	2.2201
OPENEYE_Name	3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILES	c1c(cc(c(c1OC)OC)OC)CCC(=O)O
Canonical_SMILES	COc1cc(CCC(=O)O)cc(c1OC)OC
InChI	1/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
AuxInfo	1/1/N:8,9,10,11,12,1,2,3,4,5,7,6,13,14,15,16,17/E:(1,2)(6,7)(9,10)(13,14)(15,16)/F:8,9,10,11,12,1,2,3,4,5,7,6,14,13,15,16,17/E:(1,2)(6,7)(9,10)(15,16)/rA:33nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;s3;s7s11;d7;s7;s4s8;s5s9;s6s10;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;0,-2,0;-.866,-3.5,0;.866,-3.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;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;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;.866,-4,0;
Duplicates	ChEBI583580
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000583500-0000583749/ChEBI583580.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000583500-0000583749/ChEBI583580.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000583500-0000583749/ChEBI583580.sdf