CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35330 (11510)

Formula C₄₁H₆₀O

MW 568.92

InChIKey FJOCMTHZSURUFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 101

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 10.96

logP 12.7869

PSA 9.23

MR 194.636

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.68909

PM7_Total_Energy_ev -6139.10418

PM7_Electronic_Energy_ev -60861.75764

PM7_Dipole_Debye 2.82574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.795

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 716.69

PM7_COSMO_Volue_cubic_ang 852.48

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 7.795

PM7_Energy_Gap_ev 7.106

PM7_Global_Hardness_ev 3.553

PM7_Global_Softness_ev 0.28145229383619474

PM7_Chemical_Potential_ev -4.242

PM7_Electronigativity_ev 4.242

PM7_Back_Donation_Energy_ev -0.88825

PM7_Electrophilicity_ev 2.532305657191106

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

SMILES C(=CC=C(C=CC=C(C)CCC=C(C)CCC=C(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(/CC/C=C(/CCC=C(C)C)C)C)C)/C)/C)/C)(C)C

InChI 1/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3

InChI_3D 1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

AuxInfo 1/0/N:30,31,27,25,32,29,26,28,33,34,35,2,1,37,5,3,38,4,15,16,10,9,40,8,6,17,13,11,39,7,12,14,36,23,20,18,24,22,19,21,41,42/E:(1,2)(9,10)/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;s5;;w14;;;s6w9;s7w11;s8w10;w12s14;w13;d16;w17;s18;s19;s20;s21;s22;s23;s23;s24;;;;s15;s16;s17;s22s38;s24s37;s33s34s36;s35s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s26;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;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;-1.5,2.5981,0;1.5,4.3301,0;-.5,-4.3301,0;-2,1.7321,0;1,3.4641,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;-.5,2.5981,0;2.5,4.3301,0;-1.5,-4.3301,0;4,5.1962,0;4.5,6.0622,0;-4,-8.6603,0;-.5,-7.7942,0;-1.5,.866,0;0,3.4641,0;-.5,-2.5981,0;3,5.1962,0;-2,-5.1962,0;-4.5,-9.5263,0;-1,-8.6603,0;-2,0,0;-.5,4.3301,0;-1.5,-2.5981,0;2.5,6.0622,0;-3,-5.1962,0;-4,-10.3923,0;-5.5,-9.5263,0;-.5,-9.5263,0;6.5,7.0622,0;7.5,6.0622,0;6.5,4.0622,0;5.5,6.0622,0;-3,-8.6603,0;-1,-6.9282,0;-1.5,-6.0622,0;-2,-8.6603,0;6.5,6.0622,0;6.5,5.0622,0;.5,0,0;-1,-.866,0;-1.75,3.0311,0;1.25,4.7631,0;-.25,-4.7631,0;-2.5,1.7321,0;1.25,3.0311,0;.5,-3.4641,0;-.25,1.299,0;.5,-1.7321,0;-.25,2.1651,0;2.75,3.8971,0;-1.75,-3.8971,0;4.25,4.7631,0;4.25,6.4952,0;-4.25,-8.2272,0;0,-7.7942,0;-2.433,.25,0;-1.567,-.25,0;-2.25,-.433,0;-.067,4.5801,0;-.933,4.0801,0;-.75,4.7631,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;2.933,6.3122,0;2.067,5.8122,0;2.25,6.4952,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;-3.567,-10.1423,0;-3.75,-10.8253,0;-4.433,-10.6423,0;-5.5,-10.0263,0;-5.5,-9.0263,0;-6,-9.5263,0;-.067,-9.2763,0;-.933,-9.7763,0;-.25,-9.9593,0;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;7,4.0622,0;6,4.0622,0;6.5,3.5622,0;5.5,5.5622,0;5.5,6.5622,0;-3,-8.1603,0;-3,-9.1603,0;-.567,-6.6782,0;-1.433,-7.1782,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-2,-9.1603,0;-2,-8.1603,0;

Duplicates ChEBI35330;ChEBI45657

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35330.sdf

Formula	C₄₁H₆₀O
MW	568.92
InChIKey	FJOCMTHZSURUFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	101
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	10.96
logP	12.7869
PSA	9.23
MR	194.636
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.68909
PM7_Total_Energy_ev	-6139.10418
PM7_Electronic_Energy_ev	-60861.75764
PM7_Dipole_Debye	2.82574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.795
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	716.69
PM7_COSMO_Volue_cubic_ang	852.48
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	7.795
PM7_Energy_Gap_ev	7.106
PM7_Global_Hardness_ev	3.553
PM7_Global_Softness_ev	0.28145229383619474
PM7_Chemical_Potential_ev	-4.242
PM7_Electronigativity_ev	4.242
PM7_Back_Donation_Energy_ev	-0.88825
PM7_Electrophilicity_ev	2.532305657191106
OPENEYE_Name	(6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene
SMILES	C(=CC=C(C=CC=C(C)CCC=C(C)CCC=C(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(/CC/C=C(/CCC=C(C)C)C)C)C)/C)/C)/C)(C)C
InChI	1/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3
InChI_3D	1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
AuxInfo	1/0/N:30,31,27,25,32,29,26,28,33,34,35,2,1,37,5,3,38,4,15,16,10,9,40,8,6,17,13,11,39,7,12,14,36,23,20,18,24,22,19,21,41,42/E:(1,2)(9,10)/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;s5;;w14;;;s6w9;s7w11;s8w10;w12s14;w13;d16;w17;s18;s19;s20;s21;s22;s23;s23;s24;;;;s15;s16;s17;s22s38;s24s37;s33s34s36;s35s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s26;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;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;-1.5,2.5981,0;1.5,4.3301,0;-.5,-4.3301,0;-2,1.7321,0;1,3.4641,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;-.5,2.5981,0;2.5,4.3301,0;-1.5,-4.3301,0;4,5.1962,0;4.5,6.0622,0;-4,-8.6603,0;-.5,-7.7942,0;-1.5,.866,0;0,3.4641,0;-.5,-2.5981,0;3,5.1962,0;-2,-5.1962,0;-4.5,-9.5263,0;-1,-8.6603,0;-2,0,0;-.5,4.3301,0;-1.5,-2.5981,0;2.5,6.0622,0;-3,-5.1962,0;-4,-10.3923,0;-5.5,-9.5263,0;-.5,-9.5263,0;6.5,7.0622,0;7.5,6.0622,0;6.5,4.0622,0;5.5,6.0622,0;-3,-8.6603,0;-1,-6.9282,0;-1.5,-6.0622,0;-2,-8.6603,0;6.5,6.0622,0;6.5,5.0622,0;.5,0,0;-1,-.866,0;-1.75,3.0311,0;1.25,4.7631,0;-.25,-4.7631,0;-2.5,1.7321,0;1.25,3.0311,0;.5,-3.4641,0;-.25,1.299,0;.5,-1.7321,0;-.25,2.1651,0;2.75,3.8971,0;-1.75,-3.8971,0;4.25,4.7631,0;4.25,6.4952,0;-4.25,-8.2272,0;0,-7.7942,0;-2.433,.25,0;-1.567,-.25,0;-2.25,-.433,0;-.067,4.5801,0;-.933,4.0801,0;-.75,4.7631,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;2.933,6.3122,0;2.067,5.8122,0;2.25,6.4952,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;-3.567,-10.1423,0;-3.75,-10.8253,0;-4.433,-10.6423,0;-5.5,-10.0263,0;-5.5,-9.0263,0;-6,-9.5263,0;-.067,-9.2763,0;-.933,-9.7763,0;-.25,-9.9593,0;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;7,4.0622,0;6,4.0622,0;6.5,3.5622,0;5.5,5.5622,0;5.5,6.5622,0;-3,-8.1603,0;-3,-9.1603,0;-.567,-6.6782,0;-1.433,-7.1782,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-2,-9.1603,0;-2,-8.1603,0;
Duplicates	ChEBI35330;ChEBI45657
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35330.sdf