CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34711 (11189)

Formula C₁₂H₂₂O₄

MW 230.3

InChIKey ZDQWESQEGGJUCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.45

PSA 52.6

MR 62.368

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.13979

PM7_Total_Energy_ev -2953.93706

PM7_Electronic_Energy_ev -19202.86855

PM7_Dipole_Debye 3.46932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.461

PM7_LUMO_Energy_ev 1.084

PM7_COSMO_Area_square_ang 286.66

PM7_COSMO_Volue_cubic_ang 311.2

PM7_Electron_Affinity_ev -1.084

PM7_Ionization_Energy_ev 10.461

PM7_Energy_Gap_ev 11.545

PM7_Global_Hardness_ev 5.7725

PM7_Global_Softness_ev 0.17323516673884798

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -1.443125

PM7_Electrophilicity_ev 1.9040305110437419

OPENEYE_Name diisopropyl hexanedioate

SMILES C(=O)(CCCCC(=O)OC(C)C)OC(C)C

Canonical_SMILES CC(OC(=O)CCCCC(=O)OC(C)C)C

InChI 1/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3

InChI_3D 1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3

AuxInfo 1/0/N:3,4,5,6,9,10,7,8,11,12,1,2,13,14,15,16/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s3s4;s5s6;d1;d2;s1s11;s2s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-2.5,-4.3301,0;-.866,2.2321,0;.866,1.2321,0;-3.134,-5.6962,0;-4.866,-4.6962,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;0,1.7321,0;-4,-5.1962,0;1,0,0;-2,-5.1962,0;-.5,.866,0;-3.5,-4.3301,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-3.384,-6.1292,0;-2.884,-5.2631,0;-2.701,-5.9462,0;-4.616,-4.2631,0;-5.116,-5.1292,0;-5.299,-4.4462,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;.25,2.1651,0;-4.25,-5.6292,0;

Duplicates ChEBI34711

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34711.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34711.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34711.sdf

Formula	C₁₂H₂₂O₄
MW	230.3
InChIKey	ZDQWESQEGGJUCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.45
PSA	52.6
MR	62.368
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.13979
PM7_Total_Energy_ev	-2953.93706
PM7_Electronic_Energy_ev	-19202.86855
PM7_Dipole_Debye	3.46932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.461
PM7_LUMO_Energy_ev	1.084
PM7_COSMO_Area_square_ang	286.66
PM7_COSMO_Volue_cubic_ang	311.2
PM7_Electron_Affinity_ev	-1.084
PM7_Ionization_Energy_ev	10.461
PM7_Energy_Gap_ev	11.545
PM7_Global_Hardness_ev	5.7725
PM7_Global_Softness_ev	0.17323516673884798
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-1.443125
PM7_Electrophilicity_ev	1.9040305110437419
OPENEYE_Name	diisopropyl hexanedioate
SMILES	C(=O)(CCCCC(=O)OC(C)C)OC(C)C
Canonical_SMILES	CC(OC(=O)CCCCC(=O)OC(C)C)C
InChI	1/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
InChI_3D	1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
AuxInfo	1/0/N:3,4,5,6,9,10,7,8,11,12,1,2,13,14,15,16/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s3s4;s5s6;d1;d2;s1s11;s2s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-2.5,-4.3301,0;-.866,2.2321,0;.866,1.2321,0;-3.134,-5.6962,0;-4.866,-4.6962,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;0,1.7321,0;-4,-5.1962,0;1,0,0;-2,-5.1962,0;-.5,.866,0;-3.5,-4.3301,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-3.384,-6.1292,0;-2.884,-5.2631,0;-2.701,-5.9462,0;-4.616,-4.2631,0;-5.116,-5.1292,0;-5.299,-4.4462,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;.25,2.1651,0;-4.25,-5.6292,0;
Duplicates	ChEBI34711
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34711.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34711.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34711.sdf