CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35328 (11509)

Formula C₄₂H₆₀O₂

MW 596.93

InChIKey VAZQBTJCYODOSV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 11.93

logP 12.1878

PSA 18.46

MR 200.092

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.68444

PM7_Total_Energy_ev -6556.32513

PM7_Electronic_Energy_ev -60869.85967

PM7_Dipole_Debye 3.42264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.838

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 781.39

PM7_COSMO_Volue_cubic_ang 863.21

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 7.838

PM7_Energy_Gap_ev 7.065

PM7_Global_Hardness_ev 3.5325

PM7_Global_Softness_ev 0.28308563340410475

PM7_Chemical_Potential_ev -4.3055

PM7_Electronigativity_ev 4.3055

PM7_Back_Donation_Energy_ev -0.883125

PM7_Electrophilicity_ev 2.623825937721161

OPENEYE_Name (4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

SMILES C(=CC=C(C=CC=C(C=CC=C(C=CCC(C)(C)OC)C)C)C)C=C(C=CC=C(C=CC=C(C=CCC(C)(C)OC)C)C)C

Canonical_SMILES COC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(OC)(C)C)C)C)C)/C)/C)/C)(C)C

InChI 1/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3

InChI_3D 1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+

AuxInfo 1/0/N:27,28,29,30,31,32,33,34,35,36,37,38,1,2,3,4,5,6,19,20,11,12,7,8,13,14,9,10,15,16,17,18,39,40,21,22,23,24,25,26,41,42,43,44/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)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;;w17;w18;s7w11;s8w12;s9w13;s10w14;w15s17;w16s18;s21;s22;s23;s24;s25;s26;;;;;;;s19;s20;s33s34s39;s35s36s40;s37s41;s38s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,-4.3301,0;1.5,4.3301,0;-3.5,-6.0622,0;-2,1.7321,0;0,-3.4641,0;1,3.4641,0;-3,-5.1962,0;-.5,.866,0;0,-1.7321,0;-.5,2.5981,0;-1.5,-4.3301,0;2.5,4.3301,0;-4.5,-6.0622,0;4,5.1962,0;-6,-6.9282,0;4.5,6.0622,0;-6.5,-7.7942,0;-1.5,.866,0;-.5,-2.5981,0;0,3.4641,0;-2,-5.1962,0;3,5.1962,0;-5,-6.9282,0;-2,0,0;-1.5,-2.5981,0;-.5,4.3301,0;-1.5,-6.0622,0;2.5,6.0622,0;-4.5,-7.7942,0;6.5,7.0622,0;7.5,6.0622,0;-8.5,-6.7942,0;-9.5,-7.7942,0;6.5,4.0622,0;-8.5,-9.7942,0;5.5,6.0622,0;-7.5,-7.7942,0;6.5,6.0622,0;-8.5,-7.7942,0;6.5,5.0622,0;-8.5,-8.7942,0;.5,0,0;-1,-.866,0;-1.75,3.0311,0;-.25,-4.7631,0;1.25,4.7631,0;-3.25,-6.4952,0;-2.5,1.7321,0;.5,-3.4641,0;1.25,3.0311,0;-3.25,-4.7631,0;-.25,1.299,0;.5,-1.7321,0;-.25,2.1651,0;-1.75,-3.8971,0;2.75,3.8971,0;-4.75,-5.6292,0;4.25,4.7631,0;-6.25,-6.4952,0;4.25,6.4952,0;-6.25,-8.2272,0;-2.433,.25,0;-1.567,-.25,0;-2.25,-.433,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-.067,4.5801,0;-.933,4.0801,0;-.75,4.7631,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-1.25,-6.4952,0;2.933,6.3122,0;2.067,5.8122,0;2.25,6.4952,0;-4.933,-8.0442,0;-4.067,-7.5442,0;-4.25,-8.2272,0;6,7.0622,0;7,7.0622,0;6.5,7.5622,0;7.5,6.5622,0;7.5,5.5622,0;8,6.0622,0;-8,-6.7942,0;-9,-6.7942,0;-8.5,-6.2942,0;-9.5,-7.2942,0;-9.5,-8.2942,0;-10,-7.7942,0;7,4.0622,0;6,4.0622,0;6.5,3.5622,0;-9,-9.7942,0;-8,-9.7942,0;-8.5,-10.2942,0;5.5,5.5622,0;5.5,6.5622,0;-7.5,-7.2942,0;-7.5,-8.2942,0;

Duplicates ChEBI35328

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35328.sdf

Formula	C₄₂H₆₀O₂
MW	596.93
InChIKey	VAZQBTJCYODOSV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	11.93
logP	12.1878
PSA	18.46
MR	200.092
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.68444
PM7_Total_Energy_ev	-6556.32513
PM7_Electronic_Energy_ev	-60869.85967
PM7_Dipole_Debye	3.42264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.838
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	781.39
PM7_COSMO_Volue_cubic_ang	863.21
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	7.838
PM7_Energy_Gap_ev	7.065
PM7_Global_Hardness_ev	3.5325
PM7_Global_Softness_ev	0.28308563340410475
PM7_Chemical_Potential_ev	-4.3055
PM7_Electronigativity_ev	4.3055
PM7_Back_Donation_Energy_ev	-0.883125
PM7_Electrophilicity_ev	2.623825937721161
OPENEYE_Name	(4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene
SMILES	C(=CC=C(C=CC=C(C=CC=C(C=CCC(C)(C)OC)C)C)C)C=C(C=CC=C(C=CC=C(C=CCC(C)(C)OC)C)C)C
Canonical_SMILES	COC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(OC)(C)C)C)C)C)/C)/C)/C)(C)C
InChI	1/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3
InChI_3D	1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
AuxInfo	1/0/N:27,28,29,30,31,32,33,34,35,36,37,38,1,2,3,4,5,6,19,20,11,12,7,8,13,14,9,10,15,16,17,18,39,40,21,22,23,24,25,26,41,42,43,44/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)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;;w17;w18;s7w11;s8w12;s9w13;s10w14;w15s17;w16s18;s21;s22;s23;s24;s25;s26;;;;;;;s19;s20;s33s34s39;s35s36s40;s37s41;s38s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,-4.3301,0;1.5,4.3301,0;-3.5,-6.0622,0;-2,1.7321,0;0,-3.4641,0;1,3.4641,0;-3,-5.1962,0;-.5,.866,0;0,-1.7321,0;-.5,2.5981,0;-1.5,-4.3301,0;2.5,4.3301,0;-4.5,-6.0622,0;4,5.1962,0;-6,-6.9282,0;4.5,6.0622,0;-6.5,-7.7942,0;-1.5,.866,0;-.5,-2.5981,0;0,3.4641,0;-2,-5.1962,0;3,5.1962,0;-5,-6.9282,0;-2,0,0;-1.5,-2.5981,0;-.5,4.3301,0;-1.5,-6.0622,0;2.5,6.0622,0;-4.5,-7.7942,0;6.5,7.0622,0;7.5,6.0622,0;-8.5,-6.7942,0;-9.5,-7.7942,0;6.5,4.0622,0;-8.5,-9.7942,0;5.5,6.0622,0;-7.5,-7.7942,0;6.5,6.0622,0;-8.5,-7.7942,0;6.5,5.0622,0;-8.5,-8.7942,0;.5,0,0;-1,-.866,0;-1.75,3.0311,0;-.25,-4.7631,0;1.25,4.7631,0;-3.25,-6.4952,0;-2.5,1.7321,0;.5,-3.4641,0;1.25,3.0311,0;-3.25,-4.7631,0;-.25,1.299,0;.5,-1.7321,0;-.25,2.1651,0;-1.75,-3.8971,0;2.75,3.8971,0;-4.75,-5.6292,0;4.25,4.7631,0;-6.25,-6.4952,0;4.25,6.4952,0;-6.25,-8.2272,0;-2.433,.25,0;-1.567,-.25,0;-2.25,-.433,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-.067,4.5801,0;-.933,4.0801,0;-.75,4.7631,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-1.25,-6.4952,0;2.933,6.3122,0;2.067,5.8122,0;2.25,6.4952,0;-4.933,-8.0442,0;-4.067,-7.5442,0;-4.25,-8.2272,0;6,7.0622,0;7,7.0622,0;6.5,7.5622,0;7.5,6.5622,0;7.5,5.5622,0;8,6.0622,0;-8,-6.7942,0;-9,-6.7942,0;-8.5,-6.2942,0;-9.5,-7.2942,0;-9.5,-8.2942,0;-10,-7.7942,0;7,4.0622,0;6,4.0622,0;6.5,3.5622,0;-9,-9.7942,0;-8,-9.7942,0;-8.5,-10.2942,0;5.5,5.5622,0;5.5,6.5622,0;-7.5,-7.2942,0;-7.5,-8.2942,0;
Duplicates	ChEBI35328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35328.sdf