CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34710 (11188)

Formula C₂₄H₃₈O₄

MW 390.56

InChIKey IJFPVINAQGWBRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 7.7

logP 6.433

PSA 52.6

MR 116.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.93

PM7_Total_Energy_ev -4643.63411

PM7_Electronic_Energy_ev -43895.75708

PM7_Dipole_Debye 0.29191

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.284

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 424.03

PM7_COSMO_Volue_cubic_ang 540.45

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 10.284

PM7_Energy_Gap_ev 9.479

PM7_Global_Hardness_ev 4.7395

PM7_Global_Softness_ev 0.2109927207511341

PM7_Chemical_Potential_ev -5.5445

PM7_Electronigativity_ev 5.5445

PM7_Back_Donation_Energy_ev -1.184875

PM7_Electrophilicity_ev 3.243114278932377

OPENEYE_Name bis(6-methylheptyl) benzene-1,2-dicarboxylate

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

Canonical_SMILES CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C

InChI 1/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3

InChI_3D 1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,1,2,17,18,19,20,3,4,21,22,23,24,5,6,7,8,25,26,27,28/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;;;s13;s14;s13;s14;s15;s16;s17;s18;s9s10s19;s11s12s20;d7;d8;s7s21;s8s22;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/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;6.4455,6.8523,0;7.8104,6.4822,0;-4.866,4.5104,0;-5.866,5.5104,0;4.3404,4.4925,0;-1.866,5.5104,0;5.2079,4.9899,0;-2.866,5.5104,0;3.4729,3.995,0;-.866,5.5104,0;6.0754,5.4874,0;-3.866,5.5104,0;2.6054,3.4976,0;-.866,4.5104,0;6.9429,5.9848,0;-4.866,5.5104,0;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;6.8792,7.101,0;6.0117,6.6036,0;6.1968,7.286,0;7.5617,6.916,0;8.0591,6.0485,0;8.2442,6.731,0;-4.366,4.5104,0;-5.366,4.5104,0;-4.866,4.0104,0;-5.866,5.0104,0;-5.866,6.0104,0;-6.366,5.5104,0;4.5892,4.0587,0;4.0917,4.9262,0;-1.866,6.0104,0;-1.866,5.0104,0;4.9592,5.4237,0;5.4567,4.5562,0;-2.866,5.0104,0;-2.866,6.0104,0;3.7217,3.5613,0;3.2242,4.4288,0;-.366,5.5104,0;-.866,6.0104,0;5.8267,5.9211,0;6.3242,5.0536,0;-3.866,5.0104,0;-3.866,6.0104,0;2.8542,3.0638,0;2.3567,3.9313,0;-.366,4.5104,0;-1.366,4.5104,0;7.1916,5.551,0;-4.866,6.0104,0;

Duplicates ChEBI34710

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34710.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34710.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34710.sdf

Formula	C₂₄H₃₈O₄
MW	390.56
InChIKey	IJFPVINAQGWBRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	7.7
logP	6.433
PSA	52.6
MR	116.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.93
PM7_Total_Energy_ev	-4643.63411
PM7_Electronic_Energy_ev	-43895.75708
PM7_Dipole_Debye	0.29191
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.284
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	424.03
PM7_COSMO_Volue_cubic_ang	540.45
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	10.284
PM7_Energy_Gap_ev	9.479
PM7_Global_Hardness_ev	4.7395
PM7_Global_Softness_ev	0.2109927207511341
PM7_Chemical_Potential_ev	-5.5445
PM7_Electronigativity_ev	5.5445
PM7_Back_Donation_Energy_ev	-1.184875
PM7_Electrophilicity_ev	3.243114278932377
OPENEYE_Name	bis(6-methylheptyl) benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCCCCCC(C)C)C(=O)OCCCCCC(C)C
Canonical_SMILES	CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C
InChI	1/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3
InChI_3D	1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,1,2,17,18,19,20,3,4,21,22,23,24,5,6,7,8,25,26,27,28/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;;;s13;s14;s13;s14;s15;s16;s17;s18;s9s10s19;s11s12s20;d7;d8;s7s21;s8s22;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/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;6.4455,6.8523,0;7.8104,6.4822,0;-4.866,4.5104,0;-5.866,5.5104,0;4.3404,4.4925,0;-1.866,5.5104,0;5.2079,4.9899,0;-2.866,5.5104,0;3.4729,3.995,0;-.866,5.5104,0;6.0754,5.4874,0;-3.866,5.5104,0;2.6054,3.4976,0;-.866,4.5104,0;6.9429,5.9848,0;-4.866,5.5104,0;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;6.8792,7.101,0;6.0117,6.6036,0;6.1968,7.286,0;7.5617,6.916,0;8.0591,6.0485,0;8.2442,6.731,0;-4.366,4.5104,0;-5.366,4.5104,0;-4.866,4.0104,0;-5.866,5.0104,0;-5.866,6.0104,0;-6.366,5.5104,0;4.5892,4.0587,0;4.0917,4.9262,0;-1.866,6.0104,0;-1.866,5.0104,0;4.9592,5.4237,0;5.4567,4.5562,0;-2.866,5.0104,0;-2.866,6.0104,0;3.7217,3.5613,0;3.2242,4.4288,0;-.366,5.5104,0;-.866,6.0104,0;5.8267,5.9211,0;6.3242,5.0536,0;-3.866,5.0104,0;-3.866,6.0104,0;2.8542,3.0638,0;2.3567,3.9313,0;-.366,4.5104,0;-1.366,4.5104,0;7.1916,5.551,0;-4.866,6.0104,0;
Duplicates	ChEBI34710
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34710.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34710.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34710.sdf