CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34709 (11187)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey ZVFDTKUVRCTHQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 20

Unbranched_Chain 8

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 9.68

logP 7.9934

PSA 52.6

MR 135.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.1285

PM7_Total_Energy_ev -5243.58151

PM7_Electronic_Energy_ev -51460.57363

PM7_Dipole_Debye 4.13777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.286

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 504.04

PM7_COSMO_Volue_cubic_ang 642.51

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 10.286

PM7_Energy_Gap_ev 9.503

PM7_Global_Hardness_ev 4.7515

PM7_Global_Softness_ev 0.2104598547827002

PM7_Chemical_Potential_ev -5.5345

PM7_Electronigativity_ev 5.5345

PM7_Back_Donation_Energy_ev -1.187875

PM7_Electrophilicity_ev 3.2232653109544356

OPENEYE_Name bis(8-methylnonyl) benzene-1,2-dicarboxylate

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

Canonical_SMILES CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C

InChI 1/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3

InChI_3D 1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,1,2,21,22,23,24,3,4,25,26,27,28,5,6,7,8,29,30,31,32/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)(29,30)(31,32)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;;;s13;s14;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s9s10s23;s11s12s24;d7;d8;s7s25;s8s26;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;s23;s24;s24;s25;s25;s26;s26;s27;s28;/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;10.037,4.6096,0;10.407,5.9746,0;-4.866,6.5104,0;-5.866,7.5104,0;6.0695,3.4874,0;-.866,7.5104,0;6.937,3.9848,0;-1.866,7.5104,0;5.202,2.9899,0;-.866,6.5104,0;7.8045,4.4822,0;-2.866,7.5104,0;4.3345,2.4925,0;-.866,5.5104,0;8.672,4.9797,0;-3.866,7.5104,0;3.467,1.995,0;-.866,4.5104,0;9.5395,5.4771,0;-4.866,7.5104,0;1.7379,3.0001,0;.866,3.5104,0;2.5995,1.4976,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;9.6032,4.3609,0;10.4707,4.8584,0;10.2857,4.1759,0;10.6557,5.5408,0;10.1583,6.4083,0;10.8408,6.2233,0;-4.366,6.5104,0;-5.366,6.5104,0;-4.866,6.0104,0;-5.866,7.0104,0;-5.866,8.0104,0;-6.366,7.5104,0;5.8208,3.9211,0;6.3183,3.0536,0;-.366,7.5104,0;-.866,8.0104,0;7.1857,3.5511,0;6.6883,4.4186,0;-1.866,7.0104,0;-1.866,8.0104,0;4.9533,3.4237,0;5.4508,2.5562,0;-.366,6.5104,0;-1.366,6.5104,0;8.0532,4.0485,0;7.5558,4.916,0;-2.866,7.0104,0;-2.866,8.0104,0;4.0858,2.9262,0;4.5833,2.0587,0;-.366,5.5104,0;-1.366,5.5104,0;8.9207,4.5459,0;8.4233,5.4134,0;-3.866,7.0104,0;-3.866,8.0104,0;3.2183,2.4288,0;3.7158,1.5613,0;-.366,4.5104,0;-1.366,4.5104,0;9.2908,5.9109,0;-4.866,8.0104,0;

Duplicates ChEBI34709

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34709.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34709.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34709.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	ZVFDTKUVRCTHQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	20
Unbranched_Chain	8
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	9.68
logP	7.9934
PSA	52.6
MR	135.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.1285
PM7_Total_Energy_ev	-5243.58151
PM7_Electronic_Energy_ev	-51460.57363
PM7_Dipole_Debye	4.13777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.286
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	504.04
PM7_COSMO_Volue_cubic_ang	642.51
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	10.286
PM7_Energy_Gap_ev	9.503
PM7_Global_Hardness_ev	4.7515
PM7_Global_Softness_ev	0.2104598547827002
PM7_Chemical_Potential_ev	-5.5345
PM7_Electronigativity_ev	5.5345
PM7_Back_Donation_Energy_ev	-1.187875
PM7_Electrophilicity_ev	3.2232653109544356
OPENEYE_Name	bis(8-methylnonyl) benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C
Canonical_SMILES	CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C
InChI	1/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
InChI_3D	1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,1,2,21,22,23,24,3,4,25,26,27,28,5,6,7,8,29,30,31,32/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)(29,30)(31,32)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;;;s13;s14;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s9s10s23;s11s12s24;d7;d8;s7s25;s8s26;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;s23;s24;s24;s25;s25;s26;s26;s27;s28;/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;10.037,4.6096,0;10.407,5.9746,0;-4.866,6.5104,0;-5.866,7.5104,0;6.0695,3.4874,0;-.866,7.5104,0;6.937,3.9848,0;-1.866,7.5104,0;5.202,2.9899,0;-.866,6.5104,0;7.8045,4.4822,0;-2.866,7.5104,0;4.3345,2.4925,0;-.866,5.5104,0;8.672,4.9797,0;-3.866,7.5104,0;3.467,1.995,0;-.866,4.5104,0;9.5395,5.4771,0;-4.866,7.5104,0;1.7379,3.0001,0;.866,3.5104,0;2.5995,1.4976,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;9.6032,4.3609,0;10.4707,4.8584,0;10.2857,4.1759,0;10.6557,5.5408,0;10.1583,6.4083,0;10.8408,6.2233,0;-4.366,6.5104,0;-5.366,6.5104,0;-4.866,6.0104,0;-5.866,7.0104,0;-5.866,8.0104,0;-6.366,7.5104,0;5.8208,3.9211,0;6.3183,3.0536,0;-.366,7.5104,0;-.866,8.0104,0;7.1857,3.5511,0;6.6883,4.4186,0;-1.866,7.0104,0;-1.866,8.0104,0;4.9533,3.4237,0;5.4508,2.5562,0;-.366,6.5104,0;-1.366,6.5104,0;8.0532,4.0485,0;7.5558,4.916,0;-2.866,7.0104,0;-2.866,8.0104,0;4.0858,2.9262,0;4.5833,2.0587,0;-.366,5.5104,0;-1.366,5.5104,0;8.9207,4.5459,0;8.4233,5.4134,0;-3.866,7.0104,0;-3.866,8.0104,0;3.2183,2.4288,0;3.7158,1.5613,0;-.366,4.5104,0;-1.366,4.5104,0;9.2908,5.9109,0;-4.866,8.0104,0;
Duplicates	ChEBI34709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34709.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34709.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34709.sdf