CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181618 (97099)

Formula C₁₂H₁₆O₅

MW 240.26

InChIKey UGHPWKLKDZLPNM-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 0.93

logP 1.7296

PSA 64.99

MR 62.2698

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.68057

PM7_Total_Energy_ev -3165.88619

PM7_Electronic_Energy_ev -19427.78019

PM7_Dipole_Debye 2.84153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.194

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 274.69

PM7_COSMO_Volue_cubic_ang 287.78

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 8.194

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -4.1005

PM7_Electronigativity_ev 4.1005

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 2.0537559850983267

OPENEYE_Name 3-(2,4,5-trimethoxyphenyl)propanoic acid

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

Canonical_SMILES COc1cc(OC)c(cc1CCC(=O)O)OC

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

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

AuxInfo 1/1/N:9,8,10,11,12,1,2,3,5,4,6,7,13,14,16,15,17/E:(13,14)/F:9,8,10,11,12,1,2,3,5,4,6,7,14,13,16,15,17/rA:33nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;;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;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-3,0;-2.3886,3.3732,0;2.5995,.495,0;.866,3.5104,0;0,-1,0;0,-2,0;-.866,-3.5,0;.866,-3.5,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;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 ChEBI181618

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181618.sdf

Formula	C₁₂H₁₆O₅
MW	240.26
InChIKey	UGHPWKLKDZLPNM-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	0.93
logP	1.7296
PSA	64.99
MR	62.2698
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.68057
PM7_Total_Energy_ev	-3165.88619
PM7_Electronic_Energy_ev	-19427.78019
PM7_Dipole_Debye	2.84153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.194
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	274.69
PM7_COSMO_Volue_cubic_ang	287.78
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	8.194
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-4.1005
PM7_Electronigativity_ev	4.1005
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	2.0537559850983267
OPENEYE_Name	3-(2,4,5-trimethoxyphenyl)propanoic acid
SMILES	c1c(c(cc(c1OC)OC)OC)CCC(=O)O
Canonical_SMILES	COc1cc(OC)c(cc1CCC(=O)O)OC
InChI	1/C12H16O5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H16O5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)
AuxInfo	1/1/N:9,8,10,11,12,1,2,3,5,4,6,7,13,14,16,15,17/E:(13,14)/F:9,8,10,11,12,1,2,3,5,4,6,7,14,13,16,15,17/rA:33nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;;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;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-3,0;-2.3886,3.3732,0;2.5995,.495,0;.866,3.5104,0;0,-1,0;0,-2,0;-.866,-3.5,0;.866,-3.5,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;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	ChEBI181618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181618.sdf