CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191077_s0 (104938)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey AVOLBYOSCILFLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.96

logP 5.0167

PSA 52.6

MR 97.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.04565

PM7_Total_Energy_ev -4043.8037

PM7_Electronic_Energy_ev -34214.17745

PM7_Dipole_Debye 0.03658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.279

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 373.68

PM7_COSMO_Volue_cubic_ang 454.57

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 10.279

PM7_Energy_Gap_ev 9.473

PM7_Global_Hardness_ev 4.7365

PM7_Global_Softness_ev 0.21112635912593689

PM7_Chemical_Potential_ev -5.5425

PM7_Electronigativity_ev 5.5425

PM7_Back_Donation_Energy_ev -1.184125

PM7_Electrophilicity_ev 3.2428276417185686

OPENEYE_Name ~{O}1-butyl ~{O}2-[(2~{R})-2-ethylhexyl] benzene-1,2-dicarboxylate

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

Canonical_SMILES CCCCOC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC

InChI 1/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3

InChI_3D 1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3/t16-/m1/s1

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,1,2,17,3,4,18,19,20,5,6,7,8,21,22,23,24/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;s9;s10;s11;s12;s13;s15;s16;;s14s17s19;d7;d8;s7s18;s8s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;-.866,9.5104,0;3.2384,-2.1293,0;-2.866,5.5104,0;-.866,8.5104,0;3.2413,-1.1293,0;-1.866,5.5104,0;-.866,7.5104,0;3.2443,-.1293,0;-.866,6.5104,0;3.2472,.8707,0;-.866,4.5104,0;-.866,5.5104,0;2.3886,3.3732,0;.866,3.5104,0;3.2502,1.8707,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.366,9.5104,0;-.366,9.5104,0;-.866,10.0104,0;3.7384,-2.1308,0;2.7384,-2.1278,0;3.2369,-2.6293,0;-2.866,5.0104,0;-2.866,6.0104,0;-3.366,5.5104,0;-1.366,8.5104,0;-.366,8.5104,0;2.7413,-1.1278,0;3.7413,-1.1308,0;-1.866,6.0104,0;-1.866,5.0104,0;-.366,7.5104,0;-1.366,7.5104,0;2.7443,-.1278,0;3.7443,-.1308,0;-.366,6.5104,0;-1.366,6.5104,0;2.7472,.8722,0;3.7472,.8692,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,5.5104,0;

Duplicates ChEBI191077_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191077_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191077_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191077_s0.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	AVOLBYOSCILFLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.96
logP	5.0167
PSA	52.6
MR	97.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.04565
PM7_Total_Energy_ev	-4043.8037
PM7_Electronic_Energy_ev	-34214.17745
PM7_Dipole_Debye	0.03658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.279
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	373.68
PM7_COSMO_Volue_cubic_ang	454.57
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	10.279
PM7_Energy_Gap_ev	9.473
PM7_Global_Hardness_ev	4.7365
PM7_Global_Softness_ev	0.21112635912593689
PM7_Chemical_Potential_ev	-5.5425
PM7_Electronigativity_ev	5.5425
PM7_Back_Donation_Energy_ev	-1.184125
PM7_Electrophilicity_ev	3.2428276417185686
OPENEYE_Name	~{O}1-butyl ~{O}2-[(2~{R})-2-ethylhexyl] benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCCCC)C(=O)OCC(CC)CCCC
Canonical_SMILES	CCCCOC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC
InChI	1/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3
InChI_3D	1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3/t16-/m1/s1
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,1,2,17,3,4,18,19,20,5,6,7,8,21,22,23,24/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;s9;s10;s11;s12;s13;s15;s16;;s14s17s19;d7;d8;s7s18;s8s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;-.866,9.5104,0;3.2384,-2.1293,0;-2.866,5.5104,0;-.866,8.5104,0;3.2413,-1.1293,0;-1.866,5.5104,0;-.866,7.5104,0;3.2443,-.1293,0;-.866,6.5104,0;3.2472,.8707,0;-.866,4.5104,0;-.866,5.5104,0;2.3886,3.3732,0;.866,3.5104,0;3.2502,1.8707,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.366,9.5104,0;-.366,9.5104,0;-.866,10.0104,0;3.7384,-2.1308,0;2.7384,-2.1278,0;3.2369,-2.6293,0;-2.866,5.0104,0;-2.866,6.0104,0;-3.366,5.5104,0;-1.366,8.5104,0;-.366,8.5104,0;2.7413,-1.1278,0;3.7413,-1.1308,0;-1.866,6.0104,0;-1.866,5.0104,0;-.366,7.5104,0;-1.366,7.5104,0;2.7443,-.1278,0;3.7443,-.1308,0;-.366,6.5104,0;-1.366,6.5104,0;2.7472,.8722,0;3.7472,.8692,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,5.5104,0;
Duplicates	ChEBI191077_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191077_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191077_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191077_s0.sdf