CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183306 (98129)

Formula C₁₂H₂₂O₄

MW 230.3

InChIKey WTLUAUFKSDHGHB-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 11

Unbranched_Chain 8

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 3.58

logP 2.4532

PSA 52.6

MR 62.368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.75259

PM7_Total_Energy_ev -2952.92099

PM7_Electronic_Energy_ev -17465.56095

PM7_Dipole_Debye 0.10003

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.573

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 308.78

PM7_COSMO_Volue_cubic_ang 305.43

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 10.573

PM7_Energy_Gap_ev 10.201

PM7_Global_Hardness_ev 5.1005

PM7_Global_Softness_ev 0.19605920988138417

PM7_Chemical_Potential_ev -5.4725

PM7_Electronigativity_ev 5.4725

PM7_Back_Donation_Energy_ev -1.275125

PM7_Electrophilicity_ev 2.9358157288501125

OPENEYE_Name ~{O}2-heptyl ~{O}1-propyl oxalate

SMILES C(=O)(C(=O)OCCCCCCC)OCCC

Canonical_SMILES CCCCCCCOC(=O)C(=O)OCCC

InChI 1/C12H22O4/c1-3-5-6-7-8-10-16-12(14)11(13)15-9-4-2/h3-10H2,1-2H3

InChI_3D 1S/C12H22O4/c1-3-5-6-7-8-10-16-12(14)11(13)15-9-4-2/h3-10H2,1-2H3

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,11,12,1,2,13,14,15,16/rA:38nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s7;s8;s9;s6;s10;d1;d2;s1s11;s2s12;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.5,-.866,0;-3.5,-7.7942,0;1,3.4641,0;-3,-6.9282,0;.5,2.5981,0;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,-3.4641,0;0,1.7321,0;-.5,-2.5981,0;1,0,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-3.75,-8.2272,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-3.433,-6.6782,0;-2.567,-7.1782,0;.933,2.3481,0;.067,2.8481,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,-3.2141,0;-.567,-3.7141,0;.433,1.4821,0;-.433,1.9821,0;-.933,-2.3481,0;-.067,-2.8481,0;

Duplicates ChEBI183306

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183306.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183306.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183306.sdf

Formula	C₁₂H₂₂O₄
MW	230.3
InChIKey	WTLUAUFKSDHGHB-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	11
Unbranched_Chain	8
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	3.58
logP	2.4532
PSA	52.6
MR	62.368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.75259
PM7_Total_Energy_ev	-2952.92099
PM7_Electronic_Energy_ev	-17465.56095
PM7_Dipole_Debye	0.10003
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.573
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	308.78
PM7_COSMO_Volue_cubic_ang	305.43
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	10.573
PM7_Energy_Gap_ev	10.201
PM7_Global_Hardness_ev	5.1005
PM7_Global_Softness_ev	0.19605920988138417
PM7_Chemical_Potential_ev	-5.4725
PM7_Electronigativity_ev	5.4725
PM7_Back_Donation_Energy_ev	-1.275125
PM7_Electrophilicity_ev	2.9358157288501125
OPENEYE_Name	~{O}2-heptyl ~{O}1-propyl oxalate
SMILES	C(=O)(C(=O)OCCCCCCC)OCCC
Canonical_SMILES	CCCCCCCOC(=O)C(=O)OCCC
InChI	1/C12H22O4/c1-3-5-6-7-8-10-16-12(14)11(13)15-9-4-2/h3-10H2,1-2H3
InChI_3D	1S/C12H22O4/c1-3-5-6-7-8-10-16-12(14)11(13)15-9-4-2/h3-10H2,1-2H3
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,11,12,1,2,13,14,15,16/rA:38nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s7;s8;s9;s6;s10;d1;d2;s1s11;s2s12;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.5,-.866,0;-3.5,-7.7942,0;1,3.4641,0;-3,-6.9282,0;.5,2.5981,0;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,-3.4641,0;0,1.7321,0;-.5,-2.5981,0;1,0,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-3.75,-8.2272,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-3.433,-6.6782,0;-2.567,-7.1782,0;.933,2.3481,0;.067,2.8481,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,-3.2141,0;-.567,-3.7141,0;.433,1.4821,0;-.433,1.9821,0;-.933,-2.3481,0;-.067,-2.8481,0;
Duplicates	ChEBI183306
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183306.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183306.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183306.sdf