CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178062 (94233)

Formula C₂₄H₃₈O₄

MW 390.56

InChIKey KIYUVQCUDDMZRE-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 3

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 -215.23103

PM7_Total_Energy_ev -4643.56243

PM7_Electronic_Energy_ev -44422.19916

PM7_Dipole_Debye 0.07081

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.276

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 421.1

PM7_COSMO_Volue_cubic_ang 548

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 10.276

PM7_Energy_Gap_ev 9.473

PM7_Global_Hardness_ev 4.7365

PM7_Global_Softness_ev 0.21112635912593689

PM7_Chemical_Potential_ev -5.5395

PM7_Electronigativity_ev 5.5395

PM7_Back_Donation_Energy_ev -1.184125

PM7_Electrophilicity_ev 3.239318088250818

OPENEYE_Name bis(2-propylpentyl) benzene-1,2-dicarboxylate

SMILES c1ccc(c(c1)C(=O)OCC(CCC)CCC)C(=O)OCC(CCC)CCC

Canonical_SMILES CCCC(COC(=O)c1ccccc1C(=O)OCC(CCC)CCC)CCC

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

InChI_3D 1S/C24H38O4/c1-5-11-19(12-6-2)17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-20(13-7-3)14-8-4/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;;;;;s9;s10;s11;s12;s13;s14;s15;s16;;;s17s18s21;s19s20s22;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;4.9653,1.3925,0;6.0754,5.4874,0;-3.866,5.5104,0;-.866,8.5104,0;4.4678,2.26,0;5.2079,4.9899,0;-2.866,5.5104,0;-.866,7.5104,0;3.9704,3.1275,0;4.3404,4.4925,0;-1.866,5.5104,0;-.866,6.5104,0;2.6054,3.4976,0;-.866,4.5104,0;3.4729,3.995,0;-.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;5.399,1.6413,0;4.5315,1.1438,0;5.214,.9588,0;6.3242,5.0536,0;5.8267,5.9211,0;6.5092,5.7361,0;-3.866,6.0104,0;-3.866,5.0104,0;-4.366,5.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-.866,9.0104,0;4.9016,2.5088,0;4.0341,2.0113,0;4.9592,5.4237,0;5.4567,4.5562,0;-2.866,5.0104,0;-2.866,6.0104,0;-1.366,7.5104,0;-.366,7.5104,0;4.4041,3.3762,0;3.5366,2.8788,0;4.0917,4.9262,0;4.5892,4.0587,0;-1.866,6.0104,0;-1.866,5.0104,0;-1.366,6.5104,0;-.366,6.5104,0;2.3567,3.9313,0;2.8542,3.0638,0;-.366,4.5104,0;-1.366,4.5104,0;3.2242,4.4288,0;-.366,5.5104,0;

Duplicates ChEBI178062

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178062.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178062.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178062.sdf

Formula	C₂₄H₃₈O₄
MW	390.56
InChIKey	KIYUVQCUDDMZRE-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	3
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	-215.23103
PM7_Total_Energy_ev	-4643.56243
PM7_Electronic_Energy_ev	-44422.19916
PM7_Dipole_Debye	0.07081
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.276
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	421.1
PM7_COSMO_Volue_cubic_ang	548
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	10.276
PM7_Energy_Gap_ev	9.473
PM7_Global_Hardness_ev	4.7365
PM7_Global_Softness_ev	0.21112635912593689
PM7_Chemical_Potential_ev	-5.5395
PM7_Electronigativity_ev	5.5395
PM7_Back_Donation_Energy_ev	-1.184125
PM7_Electrophilicity_ev	3.239318088250818
OPENEYE_Name	bis(2-propylpentyl) benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCC(CCC)CCC)C(=O)OCC(CCC)CCC
Canonical_SMILES	CCCC(COC(=O)c1ccccc1C(=O)OCC(CCC)CCC)CCC
InChI	1/C24H38O4/c1-5-11-19(12-6-2)17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-20(13-7-3)14-8-4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3
InChI_3D	1S/C24H38O4/c1-5-11-19(12-6-2)17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-20(13-7-3)14-8-4/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;;;;;s9;s10;s11;s12;s13;s14;s15;s16;;;s17s18s21;s19s20s22;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;4.9653,1.3925,0;6.0754,5.4874,0;-3.866,5.5104,0;-.866,8.5104,0;4.4678,2.26,0;5.2079,4.9899,0;-2.866,5.5104,0;-.866,7.5104,0;3.9704,3.1275,0;4.3404,4.4925,0;-1.866,5.5104,0;-.866,6.5104,0;2.6054,3.4976,0;-.866,4.5104,0;3.4729,3.995,0;-.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;5.399,1.6413,0;4.5315,1.1438,0;5.214,.9588,0;6.3242,5.0536,0;5.8267,5.9211,0;6.5092,5.7361,0;-3.866,6.0104,0;-3.866,5.0104,0;-4.366,5.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-.866,9.0104,0;4.9016,2.5088,0;4.0341,2.0113,0;4.9592,5.4237,0;5.4567,4.5562,0;-2.866,5.0104,0;-2.866,6.0104,0;-1.366,7.5104,0;-.366,7.5104,0;4.4041,3.3762,0;3.5366,2.8788,0;4.0917,4.9262,0;4.5892,4.0587,0;-1.866,6.0104,0;-1.866,5.0104,0;-1.366,6.5104,0;-.366,6.5104,0;2.3567,3.9313,0;2.8542,3.0638,0;-.366,4.5104,0;-1.366,4.5104,0;3.2242,4.4288,0;-.366,5.5104,0;
Duplicates	ChEBI178062
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178062.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178062.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178062.sdf