CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9220 (4174)

Formula C₁₁H₁₀O₅

MW 222.2

InChIKey VOWYJJSQRYBVGK-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 1.3349

PSA 94.83

MR 56.5206

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.3873

PM7_Total_Energy_ev -2962.93237

PM7_Electronic_Energy_ev -16462.16318

PM7_Dipole_Debye 3.30344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.603

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 237.26

PM7_COSMO_Volue_cubic_ang 253.63

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 9.603

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 2.971666358128576

OPENEYE_Name (~{E})-3-(4-hydroxyphenyl)pent-2-enedioic acid

SMILES c1cc(ccc1C(=CC(=O)O)CC(=O)O)O

Canonical_SMILES OC(=O)C/C(=CC(=O)O)/c1ccc(cc1)O

InChI 1/C11H10O5/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-5,12H,6H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C11H10O5/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-5,12H,6H2,(H,13,14)(H,15,16)/b8-5+

AuxInfo 1/1/N:1,2,3,4,7,11,5,8,6,9,10,14,12,15,13,16/E:(1,2)(3,4)(13,14)(15,16)/F:1,2,3,4,7,11,5,8,6,9,10,14,15,12,16,13/E:(1,2)(3,4)/rA:26nCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5w7;s7;;s8s10;d9;d10;s6;s9;s10;s1;s2;s3;s4;s7;s11;s11;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;1.7321,-2,0;.866,-1.5,0;0,-3,0;1.7321,-3,0;0,3.0104,0;-1.7321,-3,0;2.5981,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-1.25,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;-1.7321,-3.5,0;3.0311,-1.75,0;

Duplicates ChEBI9220

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9220.sdf

Formula	C₁₁H₁₀O₅
MW	222.2
InChIKey	VOWYJJSQRYBVGK-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	1.3349
PSA	94.83
MR	56.5206
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.3873
PM7_Total_Energy_ev	-2962.93237
PM7_Electronic_Energy_ev	-16462.16318
PM7_Dipole_Debye	3.30344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.603
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	237.26
PM7_COSMO_Volue_cubic_ang	253.63
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	9.603
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	2.971666358128576
OPENEYE_Name	(~{E})-3-(4-hydroxyphenyl)pent-2-enedioic acid
SMILES	c1cc(ccc1C(=CC(=O)O)CC(=O)O)O
Canonical_SMILES	OC(=O)C/C(=CC(=O)O)/c1ccc(cc1)O
InChI	1/C11H10O5/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-5,12H,6H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C11H10O5/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-5,12H,6H2,(H,13,14)(H,15,16)/b8-5+
AuxInfo	1/1/N:1,2,3,4,7,11,5,8,6,9,10,14,12,15,13,16/E:(1,2)(3,4)(13,14)(15,16)/F:1,2,3,4,7,11,5,8,6,9,10,14,15,12,16,13/E:(1,2)(3,4)/rA:26nCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5w7;s7;;s8s10;d9;d10;s6;s9;s10;s1;s2;s3;s4;s7;s11;s11;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;1.7321,-2,0;.866,-1.5,0;0,-3,0;1.7321,-3,0;0,3.0104,0;-1.7321,-3,0;2.5981,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-1.25,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;-1.7321,-3.5,0;3.0311,-1.75,0;
Duplicates	ChEBI9220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9220.sdf