CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184041_s0 (98775)

Formula C₂₆H₄₂O₄

MW 418.62

InChIKey MZHUXOCCLPGHKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 18

Unbranched_Chain 7

Chiral_Centers 2

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 9.25

logP 7.4982

PSA 52.6

MR 125.913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.85208

PM7_Total_Energy_ev -4943.94915

PM7_Electronic_Energy_ev -47706.85556

PM7_Dipole_Debye 4.01192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.232

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 469.99

PM7_COSMO_Volue_cubic_ang 597.67

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 10.232

PM7_Energy_Gap_ev 9.478

PM7_Global_Hardness_ev 4.739

PM7_Global_Softness_ev 0.21101498206372651

PM7_Chemical_Potential_ev -5.493

PM7_Electronigativity_ev 5.493

PM7_Back_Donation_Energy_ev -1.18475

PM7_Electrophilicity_ev 3.183482696771471

OPENEYE_Name bis[(1~{R})-1-methyloctyl] benzene-1,2-dicarboxylate

SMILES c1ccc(c(c1)C(=O)OC(C)CCCCCCC)C(=O)OC(C)CCCCCCC

Canonical_SMILES CCCCCCC[C@H](OC(=O)c1ccccc1C(=O)O[C@@H](CCCCCCC)C)C

InChI 1/C26H42O4/c1-5-7-9-11-13-17-21(3)29-25(27)23-19-15-16-20-24(23)26(28)30-22(4)18-14-12-10-8-6-2/h15-16,19-22H,5-14,17-18H2,1-4H3

InChI_3D 1S/C26H42O4/c1-5-7-9-11-13-17-21(3)29-25(27)23-19-15-16-20-24(23)26(28)30-22(4)18-14-12-10-8-6-2/h15-16,19-22H,5-14,17-18H2,1-4H3/t21-,22-/m1/s1

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,21,22,1,2,23,24,3,4,25,26,5,6,7,8,27,28,29,30/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)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s11s23;s12s24;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;s26;/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;-.8767,9.5701,0;-7.866,4.5104,0;3.1029,2.6301,0;.134,4.5104,0;-.3792,8.7026,0;-6.866,4.5104,0;.1182,7.8351,0;-5.866,4.5104,0;.6157,6.9676,0;-4.866,4.5104,0;1.1131,6.1001,0;-3.866,4.5104,0;1.6106,5.2326,0;-2.866,4.5104,0;2.108,4.3651,0;-1.866,4.5104,0;2.6054,3.4976,0;-.866,4.5104,0;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;-.4429,9.8188,0;-1.3104,9.3213,0;-1.1254,10.0038,0;-7.866,5.0104,0;-7.866,4.0104,0;-8.366,4.5104,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;.0545,8.9513,0;-.813,8.4538,0;-6.866,5.0104,0;-6.866,4.0104,0;.552,8.0838,0;-.3155,7.5863,0;-5.866,5.0104,0;-5.866,4.0104,0;1.0494,7.2163,0;.1819,6.7188,0;-4.866,5.0104,0;-4.866,4.0104,0;1.5469,6.3488,0;.6794,5.8514,0;-3.866,5.0104,0;-3.866,4.0104,0;2.0443,5.4813,0;1.1768,4.9839,0;-2.866,5.0104,0;-2.866,4.0104,0;2.5417,4.6138,0;1.6743,4.1164,0;-1.866,5.0104,0;-1.866,4.0104,0;3.0392,3.7463,0;-.866,5.0104,0;

Duplicates ChEBI184041_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184041_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184041_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184041_s0.sdf

Formula	C₂₆H₄₂O₄
MW	418.62
InChIKey	MZHUXOCCLPGHKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	18
Unbranched_Chain	7
Chiral_Centers	2
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	9.25
logP	7.4982
PSA	52.6
MR	125.913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.85208
PM7_Total_Energy_ev	-4943.94915
PM7_Electronic_Energy_ev	-47706.85556
PM7_Dipole_Debye	4.01192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.232
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	469.99
PM7_COSMO_Volue_cubic_ang	597.67
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	10.232
PM7_Energy_Gap_ev	9.478
PM7_Global_Hardness_ev	4.739
PM7_Global_Softness_ev	0.21101498206372651
PM7_Chemical_Potential_ev	-5.493
PM7_Electronigativity_ev	5.493
PM7_Back_Donation_Energy_ev	-1.18475
PM7_Electrophilicity_ev	3.183482696771471
OPENEYE_Name	bis[(1~{R})-1-methyloctyl] benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OC(C)CCCCCCC)C(=O)OC(C)CCCCCCC
Canonical_SMILES	CCCCCCC[C@H](OC(=O)c1ccccc1C(=O)O[C@@H](CCCCCCC)C)C
InChI	1/C26H42O4/c1-5-7-9-11-13-17-21(3)29-25(27)23-19-15-16-20-24(23)26(28)30-22(4)18-14-12-10-8-6-2/h15-16,19-22H,5-14,17-18H2,1-4H3
InChI_3D	1S/C26H42O4/c1-5-7-9-11-13-17-21(3)29-25(27)23-19-15-16-20-24(23)26(28)30-22(4)18-14-12-10-8-6-2/h15-16,19-22H,5-14,17-18H2,1-4H3/t21-,22-/m1/s1
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,21,22,1,2,23,24,3,4,25,26,5,6,7,8,27,28,29,30/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)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s11s23;s12s24;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;s26;/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;-.8767,9.5701,0;-7.866,4.5104,0;3.1029,2.6301,0;.134,4.5104,0;-.3792,8.7026,0;-6.866,4.5104,0;.1182,7.8351,0;-5.866,4.5104,0;.6157,6.9676,0;-4.866,4.5104,0;1.1131,6.1001,0;-3.866,4.5104,0;1.6106,5.2326,0;-2.866,4.5104,0;2.108,4.3651,0;-1.866,4.5104,0;2.6054,3.4976,0;-.866,4.5104,0;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;-.4429,9.8188,0;-1.3104,9.3213,0;-1.1254,10.0038,0;-7.866,5.0104,0;-7.866,4.0104,0;-8.366,4.5104,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;.0545,8.9513,0;-.813,8.4538,0;-6.866,5.0104,0;-6.866,4.0104,0;.552,8.0838,0;-.3155,7.5863,0;-5.866,5.0104,0;-5.866,4.0104,0;1.0494,7.2163,0;.1819,6.7188,0;-4.866,5.0104,0;-4.866,4.0104,0;1.5469,6.3488,0;.6794,5.8514,0;-3.866,5.0104,0;-3.866,4.0104,0;2.0443,5.4813,0;1.1768,4.9839,0;-2.866,5.0104,0;-2.866,4.0104,0;2.5417,4.6138,0;1.6743,4.1164,0;-1.866,5.0104,0;-1.866,4.0104,0;3.0392,3.7463,0;-.866,5.0104,0;
Duplicates	ChEBI184041_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184041_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184041_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184041_s0.sdf