CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191079 (104940)

Formula C₁₈H₂₄O₆

MW 336.38

InChIKey GOJCZVPJCKEBQV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 3.1436

PSA 78.9

MR 88.742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.60458

PM7_Total_Energy_ev -4307.17407

PM7_Electronic_Energy_ev -32917.75367

PM7_Dipole_Debye 1.70635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.311

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 368.5

PM7_COSMO_Volue_cubic_ang 420.99

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 10.311

PM7_Energy_Gap_ev 9.4

PM7_Global_Hardness_ev 4.7

PM7_Global_Softness_ev 0.2127659574468085

PM7_Chemical_Potential_ev -5.611

PM7_Electronigativity_ev 5.611

PM7_Back_Donation_Energy_ev -1.175

PM7_Electrophilicity_ev 3.3492894680851064

OPENEYE_Name ~{O}2-(2-butoxy-2-oxo-ethyl) ~{O}1-butyl benzene-1,2-dicarboxylate

SMILES c1ccc(c(c1)C(=O)OCC(=O)OCCCC)C(=O)OCCCC

Canonical_SMILES CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC

InChI 1/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3

InChI_3D 1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3

AuxInfo 1/0/N:11,10,14,13,16,15,2,1,4,3,18,17,12,6,5,9,8,7,21,20,19,24,23,22/rA:48nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;s9;s10;s11;s13;s14;s15;s16;d7;d8;d9;s7s12;s8s17;s9s18;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;3.4729,3.995,0;.866,7.5104,0;6.9459,6.9848,0;2.6054,3.4976,0;.866,6.5104,0;6.0784,6.4873,0;.866,5.5104,0;5.2109,5.9899,0;.866,4.5104,0;4.3434,5.4925,0;2.5995,1.4976,0;-.866,3.5104,0;4.3375,3.4925,0;1.7379,3.0001,0;.866,3.5104,0;3.4759,4.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;7.1946,6.551,0;6.6972,7.4185,0;7.3796,7.2335,0;2.8542,3.0638,0;2.3567,3.9313,0;.366,6.5104,0;1.366,6.5104,0;5.8297,6.9211,0;6.3271,6.0536,0;.366,5.5104,0;1.366,5.5104,0;4.9622,6.4237,0;5.4596,5.5562,0;.366,4.5104,0;1.366,4.5104,0;4.5921,5.0587,0;4.0947,5.9262,0;

Duplicates ChEBI191079

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191079.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191079.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191079.sdf

Formula	C₁₈H₂₄O₆
MW	336.38
InChIKey	GOJCZVPJCKEBQV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	3.1436
PSA	78.9
MR	88.742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.60458
PM7_Total_Energy_ev	-4307.17407
PM7_Electronic_Energy_ev	-32917.75367
PM7_Dipole_Debye	1.70635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.311
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	368.5
PM7_COSMO_Volue_cubic_ang	420.99
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	10.311
PM7_Energy_Gap_ev	9.4
PM7_Global_Hardness_ev	4.7
PM7_Global_Softness_ev	0.2127659574468085
PM7_Chemical_Potential_ev	-5.611
PM7_Electronigativity_ev	5.611
PM7_Back_Donation_Energy_ev	-1.175
PM7_Electrophilicity_ev	3.3492894680851064
OPENEYE_Name	~{O}2-(2-butoxy-2-oxo-ethyl) ~{O}1-butyl benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCC(=O)OCCCC)C(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC
InChI	1/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3
InChI_3D	1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3
AuxInfo	1/0/N:11,10,14,13,16,15,2,1,4,3,18,17,12,6,5,9,8,7,21,20,19,24,23,22/rA:48nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;s9;s10;s11;s13;s14;s15;s16;d7;d8;d9;s7s12;s8s17;s9s18;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;3.4729,3.995,0;.866,7.5104,0;6.9459,6.9848,0;2.6054,3.4976,0;.866,6.5104,0;6.0784,6.4873,0;.866,5.5104,0;5.2109,5.9899,0;.866,4.5104,0;4.3434,5.4925,0;2.5995,1.4976,0;-.866,3.5104,0;4.3375,3.4925,0;1.7379,3.0001,0;.866,3.5104,0;3.4759,4.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;7.1946,6.551,0;6.6972,7.4185,0;7.3796,7.2335,0;2.8542,3.0638,0;2.3567,3.9313,0;.366,6.5104,0;1.366,6.5104,0;5.8297,6.9211,0;6.3271,6.0536,0;.366,5.5104,0;1.366,5.5104,0;4.9622,6.4237,0;5.4596,5.5562,0;.366,4.5104,0;1.366,4.5104,0;4.5921,5.0587,0;4.0947,5.9262,0;
Duplicates	ChEBI191079
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191079.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191079.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191079.sdf