CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180070_s0 (95998)

Formula C₂₄H₄₈O₂

MW 368.64

InChIKey JYZDOSWMZPZDMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 23

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.29

logP 7.3276

PSA 40.46

MR 119.332

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.05488

PM7_Total_Energy_ev -4188.60836

PM7_Electronic_Energy_ev -36826.04208

PM7_Dipole_Debye 2.72842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev 1.303

PM7_COSMO_Area_square_ang 479.48

PM7_COSMO_Volue_cubic_ang 571.29

PM7_Electron_Affinity_ev -1.303

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 10.805

PM7_Global_Hardness_ev 5.4025

PM7_Global_Softness_ev 0.18509949097639983

PM7_Chemical_Potential_ev -4.0995

PM7_Electronigativity_ev 4.0995

PM7_Back_Donation_Energy_ev -1.350625

PM7_Electrophilicity_ev 1.555381790837575

OPENEYE_Name (~{E},18~{S})-tetracos-20-ene-1,18-diol

SMILES C(=CCC(CCCCCCCCCCCCCCCCCO)O)CCC

Canonical_SMILES OCCCCCCCCCCCCCCCCC[C@@H](C/C=C/CCC)O

InChI 1/C24H48O2/c1-2-3-4-18-21-24(26)22-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-23-25/h4,18,24-26H,2-3,5-17,19-23H2,1H3

InChI_3D 1S/C24H48O2/c1-2-3-4-18-21-24(26)22-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-23-25/h4,18,24-26H,2-3,5-17,19-23H2,1H3/b18-4+/t24-/m1/s1

AuxInfo 1/0/N:3,6,4,1,7,8,9,10,11,12,13,14,15,16,17,18,19,2,20,21,5,22,23,24,25,26/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3s4;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5s22;s23;s24;s1;s2;s3;s3;s3;s4;s4;s5;s5;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;s25;s26;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;5,-10.3923,0;4.5,-9.5263,0;5.5,-11.2583,0;4,-8.6603,0;6,-12.1244,0;3.5,-7.7942,0;6.5,-12.9904,0;3,-6.9282,0;7,-13.8564,0;2.5,-6.0622,0;7.5,-14.7224,0;2,-5.1962,0;8,-15.5885,0;1.5,-4.3301,0;8.5,-16.4545,0;1,-3.4641,0;9,-17.3205,0;.5,-2.5981,0;9.5,-18.1865,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;5.433,-10.1423,0;4.567,-10.6423,0;4.067,-9.7763,0;4.933,-9.2763,0;5.933,-11.0083,0;5.067,-11.5083,0;3.567,-8.9103,0;4.433,-8.4103,0;6.433,-11.8744,0;5.567,-12.3744,0;3.067,-8.0442,0;3.933,-7.5442,0;6.933,-12.7404,0;6.067,-13.2404,0;2.567,-7.1782,0;3.433,-6.6782,0;7.433,-13.6064,0;6.567,-14.1064,0;2.067,-6.3122,0;2.933,-5.8122,0;7.933,-14.4724,0;7.067,-14.9724,0;1.567,-5.4462,0;2.433,-4.9462,0;8.433,-15.3385,0;7.567,-15.8385,0;1.067,-4.5801,0;1.933,-4.0801,0;8.933,-16.2045,0;8.067,-16.7045,0;.567,-3.7141,0;1.433,-3.2141,0;9.433,-17.0705,0;8.567,-17.5705,0;.067,-2.8481,0;10,-18.1865,0;1.366,-1.5981,0;

Duplicates ChEBI180070_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180070_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180070_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180070_s0.sdf

Formula	C₂₄H₄₈O₂
MW	368.64
InChIKey	JYZDOSWMZPZDMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	23
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.29
logP	7.3276
PSA	40.46
MR	119.332
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.05488
PM7_Total_Energy_ev	-4188.60836
PM7_Electronic_Energy_ev	-36826.04208
PM7_Dipole_Debye	2.72842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	1.303
PM7_COSMO_Area_square_ang	479.48
PM7_COSMO_Volue_cubic_ang	571.29
PM7_Electron_Affinity_ev	-1.303
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	10.805
PM7_Global_Hardness_ev	5.4025
PM7_Global_Softness_ev	0.18509949097639983
PM7_Chemical_Potential_ev	-4.0995
PM7_Electronigativity_ev	4.0995
PM7_Back_Donation_Energy_ev	-1.350625
PM7_Electrophilicity_ev	1.555381790837575
OPENEYE_Name	(~{E},18~{S})-tetracos-20-ene-1,18-diol
SMILES	C(=CCC(CCCCCCCCCCCCCCCCCO)O)CCC
Canonical_SMILES	OCCCCCCCCCCCCCCCCC[C@@H](C/C=C/CCC)O
InChI	1/C24H48O2/c1-2-3-4-18-21-24(26)22-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-23-25/h4,18,24-26H,2-3,5-17,19-23H2,1H3
InChI_3D	1S/C24H48O2/c1-2-3-4-18-21-24(26)22-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-23-25/h4,18,24-26H,2-3,5-17,19-23H2,1H3/b18-4+/t24-/m1/s1
AuxInfo	1/0/N:3,6,4,1,7,8,9,10,11,12,13,14,15,16,17,18,19,2,20,21,5,22,23,24,25,26/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3s4;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5s22;s23;s24;s1;s2;s3;s3;s3;s4;s4;s5;s5;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;s25;s26;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;5,-10.3923,0;4.5,-9.5263,0;5.5,-11.2583,0;4,-8.6603,0;6,-12.1244,0;3.5,-7.7942,0;6.5,-12.9904,0;3,-6.9282,0;7,-13.8564,0;2.5,-6.0622,0;7.5,-14.7224,0;2,-5.1962,0;8,-15.5885,0;1.5,-4.3301,0;8.5,-16.4545,0;1,-3.4641,0;9,-17.3205,0;.5,-2.5981,0;9.5,-18.1865,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;5.433,-10.1423,0;4.567,-10.6423,0;4.067,-9.7763,0;4.933,-9.2763,0;5.933,-11.0083,0;5.067,-11.5083,0;3.567,-8.9103,0;4.433,-8.4103,0;6.433,-11.8744,0;5.567,-12.3744,0;3.067,-8.0442,0;3.933,-7.5442,0;6.933,-12.7404,0;6.067,-13.2404,0;2.567,-7.1782,0;3.433,-6.6782,0;7.433,-13.6064,0;6.567,-14.1064,0;2.067,-6.3122,0;2.933,-5.8122,0;7.933,-14.4724,0;7.067,-14.9724,0;1.567,-5.4462,0;2.433,-4.9462,0;8.433,-15.3385,0;7.567,-15.8385,0;1.067,-4.5801,0;1.933,-4.0801,0;8.933,-16.2045,0;8.067,-16.7045,0;.567,-3.7141,0;1.433,-3.2141,0;9.433,-17.0705,0;8.567,-17.5705,0;.067,-2.8481,0;10,-18.1865,0;1.366,-1.5981,0;
Duplicates	ChEBI180070_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180070_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180070_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180070_s0.sdf