CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181475 (97011)

Formula C₁₀H₁₄O₄

MW 198.22

InChIKey MQFYOYGIGPVWSJ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 1.5267

PSA 63.6

MR 52.2928

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.33672

PM7_Total_Energy_ev -2598.62214

PM7_Electronic_Energy_ev -14509.59067

PM7_Dipole_Debye 0.85687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.013

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 242.38

PM7_COSMO_Volue_cubic_ang 245.32

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 10.013

PM7_Energy_Gap_ev 9.7

PM7_Global_Hardness_ev 4.85

PM7_Global_Softness_ev 0.20618556701030927

PM7_Chemical_Potential_ev -5.163

PM7_Electronigativity_ev 5.163

PM7_Back_Donation_Energy_ev -1.2125

PM7_Electrophilicity_ev 2.7480998969072163

OPENEYE_Name (~{Z})-2-[[(~{Z})-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid

SMILES C(=C(C(=O)OCC(=CC)C(=O)O)C)C

Canonical_SMILES C/C=C(C(=O)O)/COC(=O)/C(=CC)/C

InChI 1/C10H14O4/c1-4-7(3)10(13)14-6-8(5-2)9(11)12/h4-5H,6H2,1-3H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H14O4/c1-4-7(3)10(13)14-6-8(5-2)9(11)12/h4-5H,6H2,1-3H3,(H,11,12)/b7-4-,8-5-

AuxInfo 1/1/N:7,8,9,1,2,10,3,4,6,5,12,13,11,14/E:(11,12)/F:7,8,9,1,2,10,3,4,6,5,13,12,11,14/rA:28nCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;w1;w2;s3;s4;s1;s2;s3;s4;d5;d6;s6;s5s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;/rC:;3,-3.4641,0;-.5,-.866,0;2,-3.4641,0;0,-1.7321,0;1.5,-4.3301,0;-.5,.866,0;3.5,-2.5981,0;-1.5,-.866,0;1.5,-2.5981,0;-.5,-2.5981,0;.5,-4.3301,0;2,-5.1962,0;1,-1.7321,0;.5,0,0;3.25,-3.8971,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;3.933,-2.8481,0;3.067,-2.3481,0;3.75,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;1.067,-2.8481,0;1.933,-2.3481,0;1.75,-5.6292,0;

Duplicates ChEBI181475

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181475.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181475.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181475.sdf

Formula	C₁₀H₁₄O₄
MW	198.22
InChIKey	MQFYOYGIGPVWSJ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	1.5267
PSA	63.6
MR	52.2928
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.33672
PM7_Total_Energy_ev	-2598.62214
PM7_Electronic_Energy_ev	-14509.59067
PM7_Dipole_Debye	0.85687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.013
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	242.38
PM7_COSMO_Volue_cubic_ang	245.32
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	10.013
PM7_Energy_Gap_ev	9.7
PM7_Global_Hardness_ev	4.85
PM7_Global_Softness_ev	0.20618556701030927
PM7_Chemical_Potential_ev	-5.163
PM7_Electronigativity_ev	5.163
PM7_Back_Donation_Energy_ev	-1.2125
PM7_Electrophilicity_ev	2.7480998969072163
OPENEYE_Name	(~{Z})-2-[[(~{Z})-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid
SMILES	C(=C(C(=O)OCC(=CC)C(=O)O)C)C
Canonical_SMILES	C/C=C(C(=O)O)/COC(=O)/C(=CC)/C
InChI	1/C10H14O4/c1-4-7(3)10(13)14-6-8(5-2)9(11)12/h4-5H,6H2,1-3H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H14O4/c1-4-7(3)10(13)14-6-8(5-2)9(11)12/h4-5H,6H2,1-3H3,(H,11,12)/b7-4-,8-5-
AuxInfo	1/1/N:7,8,9,1,2,10,3,4,6,5,12,13,11,14/E:(11,12)/F:7,8,9,1,2,10,3,4,6,5,13,12,11,14/rA:28nCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;w1;w2;s3;s4;s1;s2;s3;s4;d5;d6;s6;s5s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;/rC:;3,-3.4641,0;-.5,-.866,0;2,-3.4641,0;0,-1.7321,0;1.5,-4.3301,0;-.5,.866,0;3.5,-2.5981,0;-1.5,-.866,0;1.5,-2.5981,0;-.5,-2.5981,0;.5,-4.3301,0;2,-5.1962,0;1,-1.7321,0;.5,0,0;3.25,-3.8971,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;3.933,-2.8481,0;3.067,-2.3481,0;3.75,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;1.067,-2.8481,0;1.933,-2.3481,0;1.75,-5.6292,0;
Duplicates	ChEBI181475
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181475.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181475.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181475.sdf