CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3058 (997)

Formula C₁₈H₁₈O₄

MW 298.34

InChIKey ODBOBZHTGBGYCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 2

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 3.15

logP 3.2534

PSA 52.6

MR 82.5

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.44042

PM7_Total_Energy_ev -3634.95398

PM7_Electronic_Energy_ev -26726.06881

PM7_Dipole_Debye 3.2673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 309.94

PM7_COSMO_Volue_cubic_ang 375.25

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 9.656

PM7_Global_Hardness_ev 4.828

PM7_Global_Softness_ev 0.2071251035625518

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -1.207

PM7_Electrophilicity_ev 2.5457502071251037

OPENEYE_Name dibenzyl butanedioate

SMILES c1ccc(cc1)COC(=O)CCC(=O)OCc2ccccc2

Canonical_SMILES O=C(OCc1ccccc1)CCC(=O)OCc1ccccc1

InChI 1/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2

InChI_3D 1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,17,18,15,16,11,12,13,14,19,20,21,22/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:40nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13;s14s17;d13;d14;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-1.7321,12.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8646,11.5233,0;-2.5996,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,10.5181,0;-2.5996,10.5181,0;0,2.0104,0;-1.7321,10.0104,0;-.866,4.5104,0;-.866,7.5104,0;0,3.0104,0;-1.7321,9.0104,0;-.866,5.5104,0;-.866,6.5104,0;-1.7321,4.0104,0;0,8.0104,0;0,4.0104,0;-1.7321,8.0104,0;0,-.5,0;-1.7321,12.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,11.7739,0;-3.0322,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,10.2694,0;-3.0333,10.2694,0;-.5,3.0104,0;.5,3.0104,0;-1.2321,9.0104,0;-2.2321,9.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,6.5104,0;-1.366,6.5104,0;

Duplicates ChEBI3058

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3058.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3058.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3058.sdf

Formula	C₁₈H₁₈O₄
MW	298.34
InChIKey	ODBOBZHTGBGYCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	2
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	3.15
logP	3.2534
PSA	52.6
MR	82.5
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.44042
PM7_Total_Energy_ev	-3634.95398
PM7_Electronic_Energy_ev	-26726.06881
PM7_Dipole_Debye	3.2673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	309.94
PM7_COSMO_Volue_cubic_ang	375.25
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	9.656
PM7_Global_Hardness_ev	4.828
PM7_Global_Softness_ev	0.2071251035625518
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-1.207
PM7_Electrophilicity_ev	2.5457502071251037
OPENEYE_Name	dibenzyl butanedioate
SMILES	c1ccc(cc1)COC(=O)CCC(=O)OCc2ccccc2
Canonical_SMILES	O=C(OCc1ccccc1)CCC(=O)OCc1ccccc1
InChI	1/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2
InChI_3D	1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,17,18,15,16,11,12,13,14,19,20,21,22/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:40nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13;s14s17;d13;d14;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-1.7321,12.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8646,11.5233,0;-2.5996,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,10.5181,0;-2.5996,10.5181,0;0,2.0104,0;-1.7321,10.0104,0;-.866,4.5104,0;-.866,7.5104,0;0,3.0104,0;-1.7321,9.0104,0;-.866,5.5104,0;-.866,6.5104,0;-1.7321,4.0104,0;0,8.0104,0;0,4.0104,0;-1.7321,8.0104,0;0,-.5,0;-1.7321,12.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,11.7739,0;-3.0322,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,10.2694,0;-3.0333,10.2694,0;-.5,3.0104,0;.5,3.0104,0;-1.2321,9.0104,0;-2.2321,9.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,6.5104,0;-1.366,6.5104,0;
Duplicates	ChEBI3058
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3058.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3058.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3058.sdf