CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180336 (96205)

Formula C₁₀H₁₆O₄

MW 200.23

InChIKey KWIQWVWDQRSGSQ-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 1.9083

PSA 74.6

MR 53.2536

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.74793

PM7_Total_Energy_ev -2626.64689

PM7_Electronic_Energy_ev -14685.16901

PM7_Dipole_Debye 1.7189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.29

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 243.16

PM7_COSMO_Volue_cubic_ang 259.52

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 10.29

PM7_Energy_Gap_ev 10.058

PM7_Global_Hardness_ev 5.029

PM7_Global_Softness_ev 0.19884668920262477

PM7_Chemical_Potential_ev -5.261

PM7_Electronigativity_ev 5.261

PM7_Back_Donation_Energy_ev -1.25725

PM7_Electrophilicity_ev 2.751851362099821

OPENEYE_Name (~{E},6~{R})-2,6-dimethyloct-2-enedioic acid

SMILES C(=C(C(=O)O)C)CCC(C)CC(=O)O

Canonical_SMILES OC(=O)C[C@@H](CC/C=C(/C(=O)O)C)C

InChI 1/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/b8-5+/t7-/m1/s1

AuxInfo 1/1/N:6,5,7,9,1,8,10,2,4,3,12,14,11,13/E:(11,12)(13,14)/F:6,5,7,9,1,8,10,2,4,3,14,12,13,11/rA:30cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:w1;s2;;s2;;s1;s4;s7;s6s8s9;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;/rC:;-.5,-.866,0;0,-1.7321,0;-2.5,4.3301,0;-1.5,-.866,0;-.634,3.0981,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;-.5,-2.5981,0;-3.5,4.3301,0;1,-1.7321,0;-2,5.1962,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.384,2.6651,0;-.201,3.3481,0;-.884,3.5311,0;-.067,1.116,0;-.933,.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;1.25,-2.1651,0;-2.25,5.6292,0;

Duplicates ChEBI180336

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180336.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180336.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180336.sdf

Formula	C₁₀H₁₆O₄
MW	200.23
InChIKey	KWIQWVWDQRSGSQ-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	1.9083
PSA	74.6
MR	53.2536
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.74793
PM7_Total_Energy_ev	-2626.64689
PM7_Electronic_Energy_ev	-14685.16901
PM7_Dipole_Debye	1.7189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.29
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	243.16
PM7_COSMO_Volue_cubic_ang	259.52
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	10.29
PM7_Energy_Gap_ev	10.058
PM7_Global_Hardness_ev	5.029
PM7_Global_Softness_ev	0.19884668920262477
PM7_Chemical_Potential_ev	-5.261
PM7_Electronigativity_ev	5.261
PM7_Back_Donation_Energy_ev	-1.25725
PM7_Electrophilicity_ev	2.751851362099821
OPENEYE_Name	(~{E},6~{R})-2,6-dimethyloct-2-enedioic acid
SMILES	C(=C(C(=O)O)C)CCC(C)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H](CC/C=C(/C(=O)O)C)C
InChI	1/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/b8-5+/t7-/m1/s1
AuxInfo	1/1/N:6,5,7,9,1,8,10,2,4,3,12,14,11,13/E:(11,12)(13,14)/F:6,5,7,9,1,8,10,2,4,3,14,12,13,11/rA:30cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:w1;s2;;s2;;s1;s4;s7;s6s8s9;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;/rC:;-.5,-.866,0;0,-1.7321,0;-2.5,4.3301,0;-1.5,-.866,0;-.634,3.0981,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;-.5,-2.5981,0;-3.5,4.3301,0;1,-1.7321,0;-2,5.1962,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.384,2.6651,0;-.201,3.3481,0;-.884,3.5311,0;-.067,1.116,0;-.933,.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;1.25,-2.1651,0;-2.25,5.6292,0;
Duplicates	ChEBI180336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180336.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180336.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180336.sdf