CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188953 (103230)

Formula C₁₀H₁₀O₅

MW 210.19

InChIKey QVTORZSLDIMFQS-NDKGDYFDNA-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 0.02

logP 1.2042

PSA 86.99

MR 53.6498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.38941

PM7_Total_Energy_ev -2839.12453

PM7_Electronic_Energy_ev -15094.9801

PM7_Dipole_Debye 2.75597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 233.23

PM7_COSMO_Volue_cubic_ang 236.09

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 2.9699885479137427

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

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

Canonical_SMILES COc1cc(/C=C/C(=O)O)c(cc1O)O

InChI 1/C10H10O5/c1-15-9-4-6(2-3-10(13)14)7(11)5-8(9)12/h2-5,11-12H,1H3,(H,13,14)/f/h13H

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

AuxInfo 1/1/N:10,7,8,1,2,3,5,6,4,9,12,13,11,14,15/E:(13,14)/F:10,7,8,1,2,3,5,6,4,9,12,13,14,11,15/rA:25nCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;w7;s8;;d9;s5;s6;s9;s4s10;s1;s2;s7;s8;s10;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-2.3886,3.3732,0;0,-3,0;1.7328,-.0038,0;0,3.0104,0;1.7321,-3,0;-2.3856,2.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;.433,3.2604,0;1.7321,-3.5,0;

Duplicates ChEBI188953

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188953.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188953.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188953.sdf

Formula	C₁₀H₁₀O₅
MW	210.19
InChIKey	QVTORZSLDIMFQS-NDKGDYFDNA-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	0.02
logP	1.2042
PSA	86.99
MR	53.6498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.38941
PM7_Total_Energy_ev	-2839.12453
PM7_Electronic_Energy_ev	-15094.9801
PM7_Dipole_Debye	2.75597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	233.23
PM7_COSMO_Volue_cubic_ang	236.09
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	2.9699885479137427
OPENEYE_Name	(~{E})-3-(2,4-dihydroxy-5-methoxy-phenyl)prop-2-enoic acid
SMILES	c1c(c(cc(c1OC)O)O)C=CC(=O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O)c(cc1O)O
InChI	1/C10H10O5/c1-15-9-4-6(2-3-10(13)14)7(11)5-8(9)12/h2-5,11-12H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H10O5/c1-15-9-4-6(2-3-10(13)14)7(11)5-8(9)12/h2-5,11-12H,1H3,(H,13,14)/b3-2+
AuxInfo	1/1/N:10,7,8,1,2,3,5,6,4,9,12,13,11,14,15/E:(13,14)/F:10,7,8,1,2,3,5,6,4,9,12,13,14,11,15/rA:25nCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;w7;s8;;d9;s5;s6;s9;s4s10;s1;s2;s7;s8;s10;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-2.3886,3.3732,0;0,-3,0;1.7328,-.0038,0;0,3.0104,0;1.7321,-3,0;-2.3856,2.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;.433,3.2604,0;1.7321,-3.5,0;
Duplicates	ChEBI188953
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188953.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188953.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188953.sdf