CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2069 (452)

Formula C₁₀H₁₀O₅

MW 210.19

InChIKey YFXWTVLDSKSYLW-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 1.2042

PSA 86.99

MR 53.6498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.05065

PM7_Total_Energy_ev -2839.01076

PM7_Electronic_Energy_ev -15046.11392

PM7_Dipole_Debye 0.66968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 232.98

PM7_COSMO_Volue_cubic_ang 235.72

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 3.154772163120567

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

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

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

InChI 1/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+

AuxInfo 1/1/N:10,7,8,1,2,3,4,5,9,6,12,11,14,13,15/E:(12,13)/F:10,7,8,1,2,3,4,5,9,6,12,14,11,13,15/rA:25nCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;d9;s4;s6;s9;s5s10;s1;s2;s7;s8;s10;s10;s10;s12;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;0,-3,0;-1.735,2.0001,0;0,3.0104,0;1.7321,-3,0;1.735,2.0001,0;-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;-2.1673,1.7489,0;-.433,3.2604,0;1.7321,-3.5,0;

Duplicates ChEBI2069;ChEBI20582

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2069.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2069.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2069.sdf

Formula	C₁₀H₁₀O₅
MW	210.19
InChIKey	YFXWTVLDSKSYLW-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	1.2042
PSA	86.99
MR	53.6498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.05065
PM7_Total_Energy_ev	-2839.01076
PM7_Electronic_Energy_ev	-15046.11392
PM7_Dipole_Debye	0.66968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	232.98
PM7_COSMO_Volue_cubic_ang	235.72
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	3.154772163120567
OPENEYE_Name	(~{E})-3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enoic acid
SMILES	c1c(cc(c(c1O)O)OC)C=CC(=O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O)cc(c1O)O
InChI	1/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+
AuxInfo	1/1/N:10,7,8,1,2,3,4,5,9,6,12,11,14,13,15/E:(12,13)/F:10,7,8,1,2,3,4,5,9,6,12,14,11,13,15/rA:25nCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;d9;s4;s6;s9;s5s10;s1;s2;s7;s8;s10;s10;s10;s12;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;0,-3,0;-1.735,2.0001,0;0,3.0104,0;1.7321,-3,0;1.735,2.0001,0;-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;-2.1673,1.7489,0;-.433,3.2604,0;1.7321,-3.5,0;
Duplicates	ChEBI2069;ChEBI20582
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2069.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2069.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2069.sdf