CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187550 (101965)

Formula C₄₀H₇₂O₂

MW 585.01

InChIKey VENRANXIYUDIIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 34

Unbranched_Chain 23

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 14.76

logP 13.717

PSA 26.3

MR 193.783

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.21792

PM7_Total_Energy_ev -6477.8667

PM7_Electronic_Energy_ev -81573.45893

PM7_Dipole_Debye 2.78971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev 0.986

PM7_COSMO_Area_square_ang 635

PM7_COSMO_Volue_cubic_ang 939.39

PM7_Electron_Affinity_ev -0.986

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 10.498

PM7_Global_Hardness_ev 5.249

PM7_Global_Softness_ev 0.19051247856734616

PM7_Chemical_Potential_ev -4.263

PM7_Electronigativity_ev 4.263

PM7_Back_Donation_Energy_ev -1.31225

PM7_Electrophilicity_ev 1.73110773480663

OPENEYE_Name [(~{Z})-docos-11-enyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

SMILES C(=CCC=CCCCCCCCC(=O)OCCCCCCCCCCC=CCCCCCCCCCC)CC=CCC

Canonical_SMILES CCCCCCCCCC/C=CCCCCCCCCCCOC(=O)CCCCCCC/C=CC/C=CC/C=CCC

InChI 1/C40H72O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,24H,3-5,7,9-11,13,15-17,19,22-23,25-39H2,1-2H3

InChI_3D 1S/C40H72O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,24H,3-5,7,9-11,13,15-17,19,22-23,25-39H2,1-2H3/b8-6-,14-12-,21-20-,24-18-

AuxInfo 1/0/N:11,10,19,14,24,5,29,3,33,12,34,1,31,2,26,13,21,4,16,7,8,17,22,6,27,15,32,20,35,25,36,30,37,28,38,23,39,18,40,9,41,42/rA:114nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s1s3;s2s4;s5s10;s6;s7;s8;s9;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26;s27;s29;s31s33;s32;s35;s36;s37;s38;s39;d9;s9s40;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;10,-20.7846,0;9,-20.7846,0;4,-10.3923,0;-1.5,4.3301,0;15,-29.4449,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;10.5,-21.6506,0;8.5,-19.9186,0;3.5,-9.5263,0;14.5,-28.5789,0;1,-5.1962,0;11,-22.5167,0;8,-19.0526,0;3,-8.6603,0;14,-27.7128,0;1.5,-6.0622,0;11.5,-23.3827,0;7.5,-18.1865,0;2.5,-7.7942,0;13.5,-26.8468,0;2,-6.9282,0;12,-24.2487,0;7,-17.3205,0;13,-25.9808,0;12.5,-25.1147,0;6.5,-16.4545,0;6,-15.5885,0;5.5,-14.7224,0;5,-13.8564,0;4.5,-12.9904,0;4,-12.1244,0;5,-10.3923,0;3.5,-11.2583,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;10.25,-20.3516,0;8.75,-21.2176,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;14.567,-29.6949,0;15.433,-29.1949,0;15.25,-29.8779,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;10.067,-21.9006,0;10.933,-21.4006,0;8.933,-19.6686,0;8.067,-20.1686,0;3.067,-9.7763,0;3.933,-9.2763,0;14.933,-28.3289,0;14.067,-28.8289,0;1.433,-4.9462,0;.567,-5.4462,0;10.567,-22.7667,0;11.433,-22.2667,0;8.433,-18.8026,0;7.567,-19.3026,0;2.567,-8.9103,0;3.433,-8.4103,0;14.433,-27.4628,0;13.567,-27.9628,0;1.933,-5.8122,0;1.067,-6.3122,0;11.067,-23.6327,0;11.933,-23.1327,0;7.933,-17.9365,0;7.067,-18.4365,0;2.067,-8.0442,0;2.933,-7.5442,0;13.933,-26.5968,0;13.067,-27.0968,0;2.433,-6.6782,0;1.567,-7.1782,0;11.567,-24.4987,0;12.433,-23.9987,0;7.433,-17.0705,0;6.567,-17.5705,0;13.433,-25.7308,0;12.567,-26.2308,0;12.067,-25.3647,0;12.933,-24.8647,0;6.933,-16.2045,0;6.067,-16.7045,0;6.433,-15.3385,0;5.567,-15.8385,0;5.933,-14.4724,0;5.067,-14.9724,0;5.433,-13.6064,0;4.567,-14.1064,0;4.933,-12.7404,0;4.067,-13.2404,0;4.433,-11.8744,0;3.567,-12.3744,0;

Duplicates ChEBI187550

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187550.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187550.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187550.sdf

Formula	C₄₀H₇₂O₂
MW	585.01
InChIKey	VENRANXIYUDIIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	34
Unbranched_Chain	23
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	14.76
logP	13.717
PSA	26.3
MR	193.783
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.21792
PM7_Total_Energy_ev	-6477.8667
PM7_Electronic_Energy_ev	-81573.45893
PM7_Dipole_Debye	2.78971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	0.986
PM7_COSMO_Area_square_ang	635
PM7_COSMO_Volue_cubic_ang	939.39
PM7_Electron_Affinity_ev	-0.986
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	10.498
PM7_Global_Hardness_ev	5.249
PM7_Global_Softness_ev	0.19051247856734616
PM7_Chemical_Potential_ev	-4.263
PM7_Electronigativity_ev	4.263
PM7_Back_Donation_Energy_ev	-1.31225
PM7_Electrophilicity_ev	1.73110773480663
OPENEYE_Name	[(~{Z})-docos-11-enyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OCCCCCCCCCCC=CCCCCCCCCCC)CC=CCC
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCCOC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI	1/C40H72O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,24H,3-5,7,9-11,13,15-17,19,22-23,25-39H2,1-2H3
InChI_3D	1S/C40H72O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,24H,3-5,7,9-11,13,15-17,19,22-23,25-39H2,1-2H3/b8-6-,14-12-,21-20-,24-18-
AuxInfo	1/0/N:11,10,19,14,24,5,29,3,33,12,34,1,31,2,26,13,21,4,16,7,8,17,22,6,27,15,32,20,35,25,36,30,37,28,38,23,39,18,40,9,41,42/rA:114nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s1s3;s2s4;s5s10;s6;s7;s8;s9;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26;s27;s29;s31s33;s32;s35;s36;s37;s38;s39;d9;s9s40;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;10,-20.7846,0;9,-20.7846,0;4,-10.3923,0;-1.5,4.3301,0;15,-29.4449,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;10.5,-21.6506,0;8.5,-19.9186,0;3.5,-9.5263,0;14.5,-28.5789,0;1,-5.1962,0;11,-22.5167,0;8,-19.0526,0;3,-8.6603,0;14,-27.7128,0;1.5,-6.0622,0;11.5,-23.3827,0;7.5,-18.1865,0;2.5,-7.7942,0;13.5,-26.8468,0;2,-6.9282,0;12,-24.2487,0;7,-17.3205,0;13,-25.9808,0;12.5,-25.1147,0;6.5,-16.4545,0;6,-15.5885,0;5.5,-14.7224,0;5,-13.8564,0;4.5,-12.9904,0;4,-12.1244,0;5,-10.3923,0;3.5,-11.2583,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;10.25,-20.3516,0;8.75,-21.2176,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;14.567,-29.6949,0;15.433,-29.1949,0;15.25,-29.8779,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;10.067,-21.9006,0;10.933,-21.4006,0;8.933,-19.6686,0;8.067,-20.1686,0;3.067,-9.7763,0;3.933,-9.2763,0;14.933,-28.3289,0;14.067,-28.8289,0;1.433,-4.9462,0;.567,-5.4462,0;10.567,-22.7667,0;11.433,-22.2667,0;8.433,-18.8026,0;7.567,-19.3026,0;2.567,-8.9103,0;3.433,-8.4103,0;14.433,-27.4628,0;13.567,-27.9628,0;1.933,-5.8122,0;1.067,-6.3122,0;11.067,-23.6327,0;11.933,-23.1327,0;7.933,-17.9365,0;7.067,-18.4365,0;2.067,-8.0442,0;2.933,-7.5442,0;13.933,-26.5968,0;13.067,-27.0968,0;2.433,-6.6782,0;1.567,-7.1782,0;11.567,-24.4987,0;12.433,-23.9987,0;7.433,-17.0705,0;6.567,-17.5705,0;13.433,-25.7308,0;12.567,-26.2308,0;12.067,-25.3647,0;12.933,-24.8647,0;6.933,-16.2045,0;6.067,-16.7045,0;6.433,-15.3385,0;5.567,-15.8385,0;5.933,-14.4724,0;5.067,-14.9724,0;5.433,-13.6064,0;4.567,-14.1064,0;4.933,-12.7404,0;4.067,-13.2404,0;4.433,-11.8744,0;3.567,-12.3744,0;
Duplicates	ChEBI187550
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187550.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187550.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187550.sdf