CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186672 (101176)

Formula C₁₂H₁₈O₄

MW 226.27

InChIKey DCSNNHVJJADJBX-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

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 0.05

logP 2.6086

PSA 74.6

MR 62.3936

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.19592

PM7_Total_Energy_ev -2899.10092

PM7_Electronic_Energy_ev -18726.33518

PM7_Dipole_Debye 3.45846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev -0.068

PM7_COSMO_Area_square_ang 244.65

PM7_COSMO_Volue_cubic_ang 292.36

PM7_Electron_Affinity_ev 0.068

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 9.522

PM7_Global_Hardness_ev 4.761

PM7_Global_Softness_ev 0.21003990758244068

PM7_Chemical_Potential_ev -4.829

PM7_Electronigativity_ev 4.829

PM7_Back_Donation_Energy_ev -1.19025

PM7_Electrophilicity_ev 2.4489856122663305

OPENEYE_Name (2~{E},6~{E})-3,7-dimethyldeca-2,6-dienedioic acid

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

Canonical_SMILES C/C(=CCC/C(=C/C(=O)O)/C)/CCC(=O)O

InChI 1/C12H18O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h4,8H,3,5-7H2,1-2H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H18O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h4,8H,3,5-7H2,1-2H3,(H,13,14)(H,15,16)/b9-4+,10-8+

AuxInfo 1/1/N:8,7,9,2,10,11,12,1,4,3,6,5,14,16,13,15/E:(13,14)(15,16)/F:8,7,9,2,10,11,12,1,4,3,6,5,16,14,15,13/rA:34nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;;s3;s4;s2;s3s9;s4;s6s11;d5;d6;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;-3.5,-.866,0;-.5,-.866,0;-4,0,0;-.5,.866,0;-7,0,0;0,-1.7321,0;-3.5,.866,0;-2.5,-.866,0;-1.5,-.866,0;-5,0,0;-6,0,0;-1.5,.866,0;-7.5,-.866,0;0,1.7321,0;-7.5,.866,0;.5,0,0;-3.75,-1.299,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-3.067,.616,0;-3.933,1.116,0;-3.25,1.299,0;-2.5,-.366,0;-2.5,-1.366,0;-1.5,-1.366,0;-1.5,-.366,0;-5,.5,0;-5,-.5,0;-6,-.5,0;-6,.5,0;-.25,2.1651,0;-8,.866,0;

Duplicates ChEBI186672

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186672.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186672.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186672.sdf

Formula	C₁₂H₁₈O₄
MW	226.27
InChIKey	DCSNNHVJJADJBX-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
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	0.05
logP	2.6086
PSA	74.6
MR	62.3936
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.19592
PM7_Total_Energy_ev	-2899.10092
PM7_Electronic_Energy_ev	-18726.33518
PM7_Dipole_Debye	3.45846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	-0.068
PM7_COSMO_Area_square_ang	244.65
PM7_COSMO_Volue_cubic_ang	292.36
PM7_Electron_Affinity_ev	0.068
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	9.522
PM7_Global_Hardness_ev	4.761
PM7_Global_Softness_ev	0.21003990758244068
PM7_Chemical_Potential_ev	-4.829
PM7_Electronigativity_ev	4.829
PM7_Back_Donation_Energy_ev	-1.19025
PM7_Electrophilicity_ev	2.4489856122663305
OPENEYE_Name	(2~{E},6~{E})-3,7-dimethyldeca-2,6-dienedioic acid
SMILES	C(=C(C)CCC=C(C)CCC(=O)O)C(=O)O
Canonical_SMILES	C/C(=CCC/C(=C/C(=O)O)/C)/CCC(=O)O
InChI	1/C12H18O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h4,8H,3,5-7H2,1-2H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H18O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h4,8H,3,5-7H2,1-2H3,(H,13,14)(H,15,16)/b9-4+,10-8+
AuxInfo	1/1/N:8,7,9,2,10,11,12,1,4,3,6,5,14,16,13,15/E:(13,14)(15,16)/F:8,7,9,2,10,11,12,1,4,3,6,5,16,14,15,13/rA:34nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;;s3;s4;s2;s3s9;s4;s6s11;d5;d6;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;-3.5,-.866,0;-.5,-.866,0;-4,0,0;-.5,.866,0;-7,0,0;0,-1.7321,0;-3.5,.866,0;-2.5,-.866,0;-1.5,-.866,0;-5,0,0;-6,0,0;-1.5,.866,0;-7.5,-.866,0;0,1.7321,0;-7.5,.866,0;.5,0,0;-3.75,-1.299,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-3.067,.616,0;-3.933,1.116,0;-3.25,1.299,0;-2.5,-.366,0;-2.5,-1.366,0;-1.5,-1.366,0;-1.5,-.366,0;-5,.5,0;-5,-.5,0;-6,-.5,0;-6,.5,0;-.25,2.1651,0;-8,.866,0;
Duplicates	ChEBI186672
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186672.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186672.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186672.sdf