CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34595 (11097)

Formula C₁₉H₂₀O₄

MW 312.36

InChIKey IRIAEXORFWYRCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

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 4.53

logP 4.0005

PSA 52.6

MR 87.909

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.02923

PM7_Total_Energy_ev -3784.78343

PM7_Electronic_Energy_ev -28923.55416

PM7_Dipole_Debye 3.95176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.802

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 328.69

PM7_COSMO_Volue_cubic_ang 399.18

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.802

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -5.294

PM7_Electronigativity_ev 5.294

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 3.108522182786158

OPENEYE_Name ~{O}2-benzyl ~{O}1-butyl benzene-1,2-dicarboxylate

SMILES c1ccc(cc1)COC(=O)c2ccccc2C(=O)OCCCC

Canonical_SMILES CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1

InChI 1/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3

InChI_3D 1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3

AuxInfo 1/0/N:15,17,18,1,4,5,3,2,8,9,7,6,19,16,12,11,10,14,13,21,20,23,22/E:(5,6)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;s12;s15;s17;s18;d13;d14;s13s16;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;.006,7.0105,0;-.8571,7.5155,0;-.8675,.4975,0;.8675,.4975,0;.006,6.0104,0;-1.7291,7.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.5104,0;-1.738,6.0104,0;0,2.0104,0;-.866,4.5104,0;-2.6055,5.513,0;-6.94,4.0257,0;0,3.0104,0;-6.0725,4.5232,0;-5.205,5.0206,0;-4.3375,5.5181,0;-1.7321,4.0104,0;-2.6084,4.513,0;0,4.0104,0;-3.47,6.0155,0;0,-.5,0;.4398,7.2592,0;-.8549,8.0155,0;-1.3001,.2469,0;1.3001,.2469,0;.4386,5.7598,0;-2.1606,7.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1887,4.4595,0;-6.6913,3.592,0;-7.3738,3.777,0;-.5,3.0104,0;.5,3.0104,0;-5.8238,4.0894,0;-6.3212,4.9569,0;-4.9563,4.5869,0;-5.4537,5.4544,0;-4.0888,5.0843,0;-4.5862,5.9518,0;

Duplicates ChEBI34595

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34595.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34595.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34595.sdf

Formula	C₁₉H₂₀O₄
MW	312.36
InChIKey	IRIAEXORFWYRCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
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	4.53
logP	4.0005
PSA	52.6
MR	87.909
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.02923
PM7_Total_Energy_ev	-3784.78343
PM7_Electronic_Energy_ev	-28923.55416
PM7_Dipole_Debye	3.95176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.802
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	328.69
PM7_COSMO_Volue_cubic_ang	399.18
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.802
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-5.294
PM7_Electronigativity_ev	5.294
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	3.108522182786158
OPENEYE_Name	~{O}2-benzyl ~{O}1-butyl benzene-1,2-dicarboxylate
SMILES	c1ccc(cc1)COC(=O)c2ccccc2C(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
InChI	1/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChI_3D	1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
AuxInfo	1/0/N:15,17,18,1,4,5,3,2,8,9,7,6,19,16,12,11,10,14,13,21,20,23,22/E:(5,6)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;s12;s15;s17;s18;d13;d14;s13s16;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;.006,7.0105,0;-.8571,7.5155,0;-.8675,.4975,0;.8675,.4975,0;.006,6.0104,0;-1.7291,7.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.5104,0;-1.738,6.0104,0;0,2.0104,0;-.866,4.5104,0;-2.6055,5.513,0;-6.94,4.0257,0;0,3.0104,0;-6.0725,4.5232,0;-5.205,5.0206,0;-4.3375,5.5181,0;-1.7321,4.0104,0;-2.6084,4.513,0;0,4.0104,0;-3.47,6.0155,0;0,-.5,0;.4398,7.2592,0;-.8549,8.0155,0;-1.3001,.2469,0;1.3001,.2469,0;.4386,5.7598,0;-2.1606,7.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1887,4.4595,0;-6.6913,3.592,0;-7.3738,3.777,0;-.5,3.0104,0;.5,3.0104,0;-5.8238,4.0894,0;-6.3212,4.9569,0;-4.9563,4.5869,0;-5.4537,5.4544,0;-4.0888,5.0843,0;-4.5862,5.9518,0;
Duplicates	ChEBI34595
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34595.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34595.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34595.sdf