CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187361 (101791)

Formula C₂₆H₄₂O₄

MW 418.62

InChIKey CZCDHKINCYAFPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 21

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 5.459

PSA 58.92

MR 128.746

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.9551

PM7_Total_Energy_ev -4939.04206

PM7_Electronic_Energy_ev -49153.90624

PM7_Dipole_Debye 2.49511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev 1.092

PM7_COSMO_Area_square_ang 431.4

PM7_COSMO_Volue_cubic_ang 598.49

PM7_Electron_Affinity_ev -1.092

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 10.43

PM7_Global_Hardness_ev 5.215

PM7_Global_Softness_ev 0.19175455417066156

PM7_Chemical_Potential_ev -4.123

PM7_Electronigativity_ev 4.123

PM7_Back_Donation_Energy_ev -1.30375

PM7_Electrophilicity_ev 1.6298302013422818

OPENEYE_Name (2~{S})-3-[(2~{R},4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-2-methoxydocosa-4,7,10,13,16,19-hexaenoxy]propane-1,2-diol

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCC(COCC(CO)O)OC

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CC[C@H](COC[C@H](CO)O)OC

InChI 1/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29-2)24-30-23-25(28)22-27/h4-5,7-8,10-11,13-14,16-17,19-20,25-28H,3,6,9,12,15,18,21-24H2,1-2H3

InChI_3D 1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29-2)24-30-23-25(28)22-27/h4-5,7-8,10-11,13-14,16-17,19-20,25-28H,3,6,9,12,15,18,21-24H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t25-,26+/m0/s1

AuxInfo 1/0/N:13,14,20,11,9,18,7,5,16,3,1,15,2,4,17,6,8,19,10,12,21,22,24,23,26,25,27,28,29,30/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s13;s12;;;;s21s23;s22s24;s22;s26;s14s25;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-1.5,7.7942,0;-4.5,-4.3301,0;-4.232,8.5263,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-2,8.6603,0;-5,13.8564,0;-3,10.3923,0;-4,12.1244,0;-2.5,9.5263,0;-4.5,12.9904,0;-5.5,14.7224,0;-3.634,13.4904,0;-3.366,9.0263,0;-3.5,11.2583,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;-6,-2.5981,0;-1,7.7942,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-3.982,8.0933,0;-4.482,8.9593,0;-4.6651,8.2763,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.433,8.4103,0;-1.567,8.9103,0;-5.433,13.6064,0;-4.567,14.1064,0;-3.433,10.1423,0;-2.567,10.6423,0;-3.567,12.3744,0;-4.433,11.8744,0;-2.067,9.7763,0;-4.933,12.7404,0;-6,14.7224,0;-3.634,13.9904,0;

Duplicates ChEBI187361

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187361.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187361.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187361.sdf

Formula	C₂₆H₄₂O₄
MW	418.62
InChIKey	CZCDHKINCYAFPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	21
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	5.459
PSA	58.92
MR	128.746
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.9551
PM7_Total_Energy_ev	-4939.04206
PM7_Electronic_Energy_ev	-49153.90624
PM7_Dipole_Debye	2.49511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	1.092
PM7_COSMO_Area_square_ang	431.4
PM7_COSMO_Volue_cubic_ang	598.49
PM7_Electron_Affinity_ev	-1.092
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	10.43
PM7_Global_Hardness_ev	5.215
PM7_Global_Softness_ev	0.19175455417066156
PM7_Chemical_Potential_ev	-4.123
PM7_Electronigativity_ev	4.123
PM7_Back_Donation_Energy_ev	-1.30375
PM7_Electrophilicity_ev	1.6298302013422818
OPENEYE_Name	(2~{S})-3-[(2~{R},4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-2-methoxydocosa-4,7,10,13,16,19-hexaenoxy]propane-1,2-diol
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCC(COCC(CO)O)OC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CC[C@H](COC[C@H](CO)O)OC
InChI	1/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29-2)24-30-23-25(28)22-27/h4-5,7-8,10-11,13-14,16-17,19-20,25-28H,3,6,9,12,15,18,21-24H2,1-2H3
InChI_3D	1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29-2)24-30-23-25(28)22-27/h4-5,7-8,10-11,13-14,16-17,19-20,25-28H,3,6,9,12,15,18,21-24H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t25-,26+/m0/s1
AuxInfo	1/0/N:13,14,20,11,9,18,7,5,16,3,1,15,2,4,17,6,8,19,10,12,21,22,24,23,26,25,27,28,29,30/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s13;s12;;;;s21s23;s22s24;s22;s26;s14s25;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-1.5,7.7942,0;-4.5,-4.3301,0;-4.232,8.5263,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-2,8.6603,0;-5,13.8564,0;-3,10.3923,0;-4,12.1244,0;-2.5,9.5263,0;-4.5,12.9904,0;-5.5,14.7224,0;-3.634,13.4904,0;-3.366,9.0263,0;-3.5,11.2583,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;-6,-2.5981,0;-1,7.7942,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-3.982,8.0933,0;-4.482,8.9593,0;-4.6651,8.2763,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.433,8.4103,0;-1.567,8.9103,0;-5.433,13.6064,0;-4.567,14.1064,0;-3.433,10.1423,0;-2.567,10.6423,0;-3.567,12.3744,0;-4.433,11.8744,0;-2.067,9.7763,0;-4.933,12.7404,0;-6,14.7224,0;-3.634,13.9904,0;
Duplicates	ChEBI187361
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187361.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187361.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187361.sdf