CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13716 (11493)

Formula C₁₆H₂₂O₄

MW 278.35

InChIKey DOIRQSBPFJWKBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -173.74707

PM7_Total_Energy_ev -3444.03239

PM7_Electronic_Energy_ev -25464.13841

PM7_Dipole_Debye 0.09531

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.284

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 312.91

PM7_COSMO_Volue_cubic_ang 361.38

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 10.284

PM7_Energy_Gap_ev 9.471

PM7_Global_Hardness_ev 4.7355

PM7_Global_Softness_ev 0.21117094287825997

PM7_Chemical_Potential_ev -5.5485

PM7_Electronigativity_ev 5.5485

PM7_Back_Donation_Energy_ev -1.183875

PM7_Electrophilicity_ev 3.2505387234716503

OPENEYE_Name dibutyl benzene-1,2-dicarboxylate

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

Canonical_SMILES CCCCOC(=O)c1ccccc1C(=O)OCCCC

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

AuxInfo 1/0/N:9,10,11,12,13,14,1,2,3,4,15,16,5,6,7,8,17,18,19,20/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;s1;s2;d3;d4s5;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;3.2384,-2.1293,0;.866,7.5104,0;3.2413,-1.1293,0;.866,6.5104,0;3.2443,-.1293,0;.866,5.5104,0;3.2472,.8707,0;.866,4.5104,0;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;3.7384,-2.1308,0;2.7384,-2.1278,0;3.2369,-2.6293,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;2.7413,-1.1278,0;3.7413,-1.1308,0;.366,6.5104,0;1.366,6.5104,0;2.7443,-.1278,0;3.7443,-.1308,0;.366,5.5104,0;1.366,5.5104,0;2.7472,.8722,0;3.7472,.8692,0;.366,4.5104,0;1.366,4.5104,0;

Duplicates DB13716

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13716.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13716.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13716.sdf

Formula	C₁₆H₂₂O₄
MW	278.35
InChIKey	DOIRQSBPFJWKBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-173.74707
PM7_Total_Energy_ev	-3444.03239
PM7_Electronic_Energy_ev	-25464.13841
PM7_Dipole_Debye	0.09531
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.284
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	312.91
PM7_COSMO_Volue_cubic_ang	361.38
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	10.284
PM7_Energy_Gap_ev	9.471
PM7_Global_Hardness_ev	4.7355
PM7_Global_Softness_ev	0.21117094287825997
PM7_Chemical_Potential_ev	-5.5485
PM7_Electronigativity_ev	5.5485
PM7_Back_Donation_Energy_ev	-1.183875
PM7_Electrophilicity_ev	3.2505387234716503
OPENEYE_Name	dibutyl benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCCCC)C(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChI	1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(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)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
AuxInfo	1/0/N:9,10,11,12,13,14,1,2,3,4,15,16,5,6,7,8,17,18,19,20/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;s1;s2;d3;d4s5;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;3.2384,-2.1293,0;.866,7.5104,0;3.2413,-1.1293,0;.866,6.5104,0;3.2443,-.1293,0;.866,5.5104,0;3.2472,.8707,0;.866,4.5104,0;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;3.7384,-2.1308,0;2.7384,-2.1278,0;3.2369,-2.6293,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;2.7413,-1.1278,0;3.7413,-1.1308,0;.366,6.5104,0;1.366,6.5104,0;2.7443,-.1278,0;3.7443,-.1308,0;.366,5.5104,0;1.366,5.5104,0;2.7472,.8722,0;3.7472,.8692,0;.366,4.5104,0;1.366,4.5104,0;
Duplicates	DB13716
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13716.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13716.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13716.sdf