CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188099 (102463)

Formula C₂₅H₄₆O₄

MW 410.64

InChIKey UCYPOAPUDLUXQX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 24

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.76

logP 6.2567

PSA 66.76

MR 124.95

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.61047

PM7_Total_Energy_ev -4874.21399

PM7_Electronic_Energy_ev -49191.10041

PM7_Dipole_Debye 1.59559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev 0.976

PM7_COSMO_Area_square_ang 425.29

PM7_COSMO_Volue_cubic_ang 616.06

PM7_Electron_Affinity_ev -0.976

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 10.502

PM7_Global_Hardness_ev 5.251

PM7_Global_Softness_ev 0.19043991620643688

PM7_Chemical_Potential_ev -4.275

PM7_Electronigativity_ev 4.275

PM7_Back_Donation_Energy_ev -1.31275

PM7_Electrophilicity_ev 1.7402042468101313

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(CO)O

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

InChI 1/C25H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h6-7,9-10,24,26-27H,2-5,8,11-23H2,1H3

InChI_3D 1S/C25H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h6-7,9-10,24,26-27H,2-5,8,11-23H2,1H3/b7-6-,10-9-/t24-/m0/s1

AuxInfo 1/0/N:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,22,21,19,17,14,10,23,24,25,5,27,28,26,29/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16;s17;s18;s19;s20s21;;;s23s24;d5;s23;s25;s5s24;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s27;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6.5,12.9904,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-6,12.1244,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-5.5,11.2583,0;1,-3.4641,0;-2,5.1962,0;-5,10.3923,0;-2.5,6.0622,0;-4.5,9.5263,0;-3,6.9282,0;-4,8.6603,0;-3.5,7.7942,0;-9,15.5885,0;-8,13.8564,0;-8.5,14.7224,0;-6,13.8564,0;-9.5,16.4545,0;-7.634,15.2224,0;-7.5,12.9904,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-5.567,12.3744,0;-6.433,11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-5.067,11.5083,0;-5.933,11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.567,10.6423,0;-5.433,10.1423,0;-2.933,5.8122,0;-2.067,6.3122,0;-4.067,9.7763,0;-4.933,9.2763,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.933,7.5442,0;-3.067,8.0442,0;-9.433,15.3385,0;-8.567,15.8385,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.933,14.4724,0;-10,16.4545,0;-7.634,15.7224,0;

Duplicates ChEBI188099

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188099.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188099.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188099.sdf

Formula	C₂₅H₄₆O₄
MW	410.64
InChIKey	UCYPOAPUDLUXQX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	24
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.76
logP	6.2567
PSA	66.76
MR	124.95
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.61047
PM7_Total_Energy_ev	-4874.21399
PM7_Electronic_Energy_ev	-49191.10041
PM7_Dipole_Debye	1.59559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	0.976
PM7_COSMO_Area_square_ang	425.29
PM7_COSMO_Volue_cubic_ang	616.06
PM7_Electron_Affinity_ev	-0.976
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	10.502
PM7_Global_Hardness_ev	5.251
PM7_Global_Softness_ev	0.19043991620643688
PM7_Chemical_Potential_ev	-4.275
PM7_Electronigativity_ev	4.275
PM7_Back_Donation_Energy_ev	-1.31275
PM7_Electrophilicity_ev	1.7402042468101313
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(CO)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@H](CO)O
InChI	1/C25H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h6-7,9-10,24,26-27H,2-5,8,11-23H2,1H3
InChI_3D	1S/C25H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h6-7,9-10,24,26-27H,2-5,8,11-23H2,1H3/b7-6-,10-9-/t24-/m0/s1
AuxInfo	1/0/N:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,22,21,19,17,14,10,23,24,25,5,27,28,26,29/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16;s17;s18;s19;s20s21;;;s23s24;d5;s23;s25;s5s24;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s27;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6.5,12.9904,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-6,12.1244,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-5.5,11.2583,0;1,-3.4641,0;-2,5.1962,0;-5,10.3923,0;-2.5,6.0622,0;-4.5,9.5263,0;-3,6.9282,0;-4,8.6603,0;-3.5,7.7942,0;-9,15.5885,0;-8,13.8564,0;-8.5,14.7224,0;-6,13.8564,0;-9.5,16.4545,0;-7.634,15.2224,0;-7.5,12.9904,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-5.567,12.3744,0;-6.433,11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-5.067,11.5083,0;-5.933,11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.567,10.6423,0;-5.433,10.1423,0;-2.933,5.8122,0;-2.067,6.3122,0;-4.067,9.7763,0;-4.933,9.2763,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.933,7.5442,0;-3.067,8.0442,0;-9.433,15.3385,0;-8.567,15.8385,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.933,14.4724,0;-10,16.4545,0;-7.634,15.7224,0;
Duplicates	ChEBI188099
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188099.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188099.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188099.sdf