CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180625 (96429)

Formula C₁₆H₂₂O₄

MW 278.35

InChIKey LQLQDKBJAIILIQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 5

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 4.23

logP 3.6004

PSA 52.6

MR 77.843

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.12303

PM7_Total_Energy_ev -3444.25713

PM7_Electronic_Energy_ev -22539.40495

PM7_Dipole_Debye 4.18518

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.265

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 344.13

PM7_COSMO_Volue_cubic_ang 354.63

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 10.265

PM7_Energy_Gap_ev 9.121

PM7_Global_Hardness_ev 4.5605

PM7_Global_Softness_ev 0.2192742023900888

PM7_Chemical_Potential_ev -5.7045

PM7_Electronigativity_ev 5.7045

PM7_Back_Donation_Energy_ev -1.140125

PM7_Electrophilicity_ev 3.5677360212695977

OPENEYE_Name dibutyl benzene-1,4-dicarboxylate

SMILES c1cc(ccc1C(=O)OCCCC)C(=O)OCCCC

Canonical_SMILES CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC

InChI 1/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

InChI_3D 1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

AuxInfo 1/0/N:9,10,11,12,13,14,1,3,2,4,15,16,5,6,7,8,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:42nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;;;s9;s10;s11;s12;s13;s14;d7;d8;s7s15;s8s16;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-5.5,0;.866,7.5104,0;.866,-4.5,0;.866,6.5104,0;.866,-3.5,0;.866,5.5104,0;.866,-2.5,0;.866,4.5104,0;-.866,-1.5,0;-.866,3.5104,0;.866,-1.5,0;.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;.366,-4.5,0;1.366,-4.5,0;.366,6.5104,0;1.366,6.5104,0;.366,-3.5,0;1.366,-3.5,0;.366,5.5104,0;1.366,5.5104,0;.366,-2.5,0;1.366,-2.5,0;.366,4.5104,0;1.366,4.5104,0;

Duplicates ChEBI180625

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180625.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180625.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180625.sdf

Formula	C₁₆H₂₂O₄
MW	278.35
InChIKey	LQLQDKBJAIILIQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	5
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	4.23
logP	3.6004
PSA	52.6
MR	77.843
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.12303
PM7_Total_Energy_ev	-3444.25713
PM7_Electronic_Energy_ev	-22539.40495
PM7_Dipole_Debye	4.18518
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.265
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	344.13
PM7_COSMO_Volue_cubic_ang	354.63
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	10.265
PM7_Energy_Gap_ev	9.121
PM7_Global_Hardness_ev	4.5605
PM7_Global_Softness_ev	0.2192742023900888
PM7_Chemical_Potential_ev	-5.7045
PM7_Electronigativity_ev	5.7045
PM7_Back_Donation_Energy_ev	-1.140125
PM7_Electrophilicity_ev	3.5677360212695977
OPENEYE_Name	dibutyl benzene-1,4-dicarboxylate
SMILES	c1cc(ccc1C(=O)OCCCC)C(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC
InChI	1/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChI_3D	1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
AuxInfo	1/0/N:9,10,11,12,13,14,1,3,2,4,15,16,5,6,7,8,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:42nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;;;s9;s10;s11;s12;s13;s14;d7;d8;s7s15;s8s16;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-5.5,0;.866,7.5104,0;.866,-4.5,0;.866,6.5104,0;.866,-3.5,0;.866,5.5104,0;.866,-2.5,0;.866,4.5104,0;-.866,-1.5,0;-.866,3.5104,0;.866,-1.5,0;.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;.366,-4.5,0;1.366,-4.5,0;.366,6.5104,0;1.366,6.5104,0;.366,-3.5,0;1.366,-3.5,0;.366,5.5104,0;1.366,5.5104,0;.366,-2.5,0;1.366,-2.5,0;.366,4.5104,0;1.366,4.5104,0;
Duplicates	ChEBI180625
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180625.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180625.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180625.sdf