CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08587 (8202)

Formula C₁₁H₁₂O₅

MW 224.21

InChIKey PCMORTLOPMLEFB-XWKXFZRBNA-N

Entry_Date 2023-09-01

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 -165.47099

PM7_Total_Energy_ev -2988.58048

PM7_Electronic_Energy_ev -16795.57215

PM7_Dipole_Debye 3.71645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 250.59

PM7_COSMO_Volue_cubic_ang 255.99

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 3.0188877883650953

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

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

Canonical_SMILES COc1cc(/C=C/C(=O)O)cc(c1O)OC

InChI 1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/f/h12H

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

AuxInfo 1/1/N:10,11,7,8,1,2,3,4,5,9,6,12,14,13,15,16/E:(1,2)(5,6)(8,9)(12,13)(15,16)/F:10,11,7,8,1,2,3,4,5,9,6,14,12,13,15,16/E:(1,2)(5,6)(8,9)(15,16)/rA:28nCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;d9;s6;s9;s4s10;s5s11;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;-2.3886,3.3732,0;1.7379,3.0001,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;1.7321,-3.5,0;

Duplicates DB08587

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08587.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08587.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08587.sdf

Formula	C₁₁H₁₂O₅
MW	224.21
InChIKey	PCMORTLOPMLEFB-XWKXFZRBNA-N
Entry_Date	2023-09-01
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	-165.47099
PM7_Total_Energy_ev	-2988.58048
PM7_Electronic_Energy_ev	-16795.57215
PM7_Dipole_Debye	3.71645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	250.59
PM7_COSMO_Volue_cubic_ang	255.99
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	3.0188877883650953
OPENEYE_Name	(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid
SMILES	c1c(cc(c(c1OC)O)OC)C=CC(=O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O)cc(c1O)OC
InChI	1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
AuxInfo	1/1/N:10,11,7,8,1,2,3,4,5,9,6,12,14,13,15,16/E:(1,2)(5,6)(8,9)(12,13)(15,16)/F:10,11,7,8,1,2,3,4,5,9,6,14,12,13,15,16/E:(1,2)(5,6)(8,9)(15,16)/rA:28nCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;d9;s6;s9;s4s10;s5s11;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;-2.3886,3.3732,0;1.7379,3.0001,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;1.7321,-3.5,0;
Duplicates	DB08587
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08587.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08587.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08587.sdf