CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34712 (11190)

Formula C₁₄H₁₈O₄

MW 250.29

InChIKey QWDBCIAVABMJPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

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 3.32

logP 2.817

PSA 52.6

MR 68.229

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.37035

PM7_Total_Energy_ev -3144.48277

PM7_Electronic_Energy_ev -21631.98995

PM7_Dipole_Debye 0.06205

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.248

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 273.84

PM7_COSMO_Volue_cubic_ang 318.29

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 10.248

PM7_Energy_Gap_ev 9.485

PM7_Global_Hardness_ev 4.7425

PM7_Global_Softness_ev 0.21085925144965736

PM7_Chemical_Potential_ev -5.5055

PM7_Electronigativity_ev 5.5055

PM7_Back_Donation_Energy_ev -1.185625

PM7_Electrophilicity_ev 3.1956278597785976

OPENEYE_Name diisopropyl benzene-1,2-dicarboxylate

SMILES c1ccc(c(c1)C(=O)OC(C)C)C(=O)OC(C)C

Canonical_SMILES CC(OC(=O)c1ccccc1C(=O)OC(C)C)C

InChI 1/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3

InChI_3D 1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3

AuxInfo 1/0/N:9,10,11,12,1,2,3,4,13,14,5,6,7,8,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;s9s10;s11s12;d7;d8;s7s13;s8s14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;/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;3.1029,2.6301,0;2.108,4.3651,0;.134,4.5104,0;-1.866,4.5104,0;2.6054,3.4976,0;-.866,4.5104,0;2.5995,1.4976,0;.866,3.5104,0;1.7379,3.0001,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;1.6743,4.1164,0;2.5417,4.6138,0;1.8593,4.7988,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;3.0392,3.7463,0;-.866,5.0104,0;

Duplicates ChEBI34712

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34712.sdf

Formula	C₁₄H₁₈O₄
MW	250.29
InChIKey	QWDBCIAVABMJPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
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	3.32
logP	2.817
PSA	52.6
MR	68.229
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.37035
PM7_Total_Energy_ev	-3144.48277
PM7_Electronic_Energy_ev	-21631.98995
PM7_Dipole_Debye	0.06205
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.248
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	273.84
PM7_COSMO_Volue_cubic_ang	318.29
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	10.248
PM7_Energy_Gap_ev	9.485
PM7_Global_Hardness_ev	4.7425
PM7_Global_Softness_ev	0.21085925144965736
PM7_Chemical_Potential_ev	-5.5055
PM7_Electronigativity_ev	5.5055
PM7_Back_Donation_Energy_ev	-1.185625
PM7_Electrophilicity_ev	3.1956278597785976
OPENEYE_Name	diisopropyl benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OC(C)C)C(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)c1ccccc1C(=O)OC(C)C)C
InChI	1/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3
InChI_3D	1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3
AuxInfo	1/0/N:9,10,11,12,1,2,3,4,13,14,5,6,7,8,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;s9s10;s11s12;d7;d8;s7s13;s8s14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;/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;3.1029,2.6301,0;2.108,4.3651,0;.134,4.5104,0;-1.866,4.5104,0;2.6054,3.4976,0;-.866,4.5104,0;2.5995,1.4976,0;.866,3.5104,0;1.7379,3.0001,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;1.6743,4.1164,0;2.5417,4.6138,0;1.8593,4.7988,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;3.0392,3.7463,0;-.866,5.0104,0;
Duplicates	ChEBI34712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34712.sdf