CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193988_t0 (107327)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey FJZHISCDCWNQJR-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.6787

PSA 66.76

MR 51.1756

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.61065

PM7_Total_Energy_ev -2543.67532

PM7_Electronic_Energy_ev -13277.11355

PM7_Dipole_Debye 1.15637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 222.31

PM7_COSMO_Volue_cubic_ang 224.13

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.979511000122564

OPENEYE_Name (~{Z})-2-hydroxy-3-(3-methoxyphenyl)prop-2-enoic acid

SMILES c1cc(cc(c1)OC)C=C(C(=O)O)O

Canonical_SMILES COc1cccc(c1)/C=C(/C(=O)O)O

InChI 1/C10H10O4/c1-14-8-4-2-3-7(5-8)6-9(11)10(12)13/h2-6,11H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H10O4/c1-14-8-4-2-3-7(5-8)6-9(11)10(12)13/h2-6,11H,1H3,(H,12,13)/b9-6-

AuxInfo 1/1/N:10,1,2,3,4,7,5,6,8,9,12,11,13,14/E:(12,13)/F:10,1,2,3,4,7,5,6,8,9,12,13,11,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;d9;s8;s9;s6s10;s1;s2;s3;s4;s7;s10;s10;s10;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-.866,3.5104,0;2.5952,-2.505,0;.8646,-1.5025,0;3.4634,-1.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.8639,-2.0025,0;3.896,-1.2569,0;

Duplicates ChEBI193988_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193988_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193988_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193988_t0.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	FJZHISCDCWNQJR-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.6787
PSA	66.76
MR	51.1756
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.61065
PM7_Total_Energy_ev	-2543.67532
PM7_Electronic_Energy_ev	-13277.11355
PM7_Dipole_Debye	1.15637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	222.31
PM7_COSMO_Volue_cubic_ang	224.13
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.979511000122564
OPENEYE_Name	(~{Z})-2-hydroxy-3-(3-methoxyphenyl)prop-2-enoic acid
SMILES	c1cc(cc(c1)OC)C=C(C(=O)O)O
Canonical_SMILES	COc1cccc(c1)/C=C(/C(=O)O)O
InChI	1/C10H10O4/c1-14-8-4-2-3-7(5-8)6-9(11)10(12)13/h2-6,11H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H10O4/c1-14-8-4-2-3-7(5-8)6-9(11)10(12)13/h2-6,11H,1H3,(H,12,13)/b9-6-
AuxInfo	1/1/N:10,1,2,3,4,7,5,6,8,9,12,11,13,14/E:(12,13)/F:10,1,2,3,4,7,5,6,8,9,12,13,11,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;d9;s8;s9;s6s10;s1;s2;s3;s4;s7;s10;s10;s10;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-.866,3.5104,0;2.5952,-2.505,0;.8646,-1.5025,0;3.4634,-1.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.8639,-2.0025,0;3.896,-1.2569,0;
Duplicates	ChEBI193988_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193988_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193988_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193988_t0.sdf