CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27362 (7562)

Formula C₄₀H₆₀

MW 540.91

InChIKey BIWLELKAFXRPDE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 2

XLogP3 0

XLogP 12.23

logP 13.386

PSA 0

MR 189.18

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.74681

PM7_Total_Energy_ev -5721.96385

PM7_Electronic_Energy_ev -61179.93266

PM7_Dipole_Debye 0.01794

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -7.736

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 667.72

PM7_COSMO_Volue_cubic_ang 843.06

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 7.736

PM7_Energy_Gap_ev 7.101

PM7_Global_Hardness_ev 3.5505

PM7_Global_Softness_ev 0.2816504717645402

PM7_Chemical_Potential_ev -4.1855

PM7_Electronigativity_ev 4.1855

PM7_Back_Donation_Energy_ev -0.887625

PM7_Electrophilicity_ev 2.4670342557386284

OPENEYE_Name (6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene

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

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(CC/C=C(/CCC=C(C)C)C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3

InChI_3D 1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

AuxInfo 1/0/N:27,28,29,30,23,24,31,32,25,26,1,2,33,34,3,4,35,36,11,12,7,8,39,40,5,6,13,14,9,10,37,38,19,20,15,16,21,22,17,18/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)/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;s4;;;;;s5w7;s6w8;w9;w10;d11;d12;w13;w14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s11;s12;s13;s14;s17s35;s18s36;s21s33;s22s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;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;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;1.5,2.5981,0;-.5,-4.3301,0;1,1.7321,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;1,3.4641,0;-1.5,-4.3301,0;8,3.4641,0;-4,-8.6603,0;4.5,4.3301,0;-.5,-7.7942,0;0,1.7321,0;-.5,-2.5981,0;1.5,4.3301,0;-2,-5.1962,0;8.5,4.3301,0;-4.5,-9.5263,0;5,3.4641,0;-1,-8.6603,0;-.5,2.5981,0;-1.5,-2.5981,0;1,5.1962,0;-3,-5.1962,0;8,5.1961,0;9.5,4.3301,0;-4,-10.3923,0;-5.5,-9.5263,0;4.5,2.5981,0;-.5,-9.5263,0;7,3.4641,0;-3,-8.6603,0;3.5,4.3301,0;-1,-6.9282,0;2.5,4.3301,0;-1.5,-6.0622,0;6,3.4641,0;-2,-8.6603,0;.5,0,0;-1,-.866,0;2,2.5981,0;-.25,-4.7631,0;1.25,1.299,0;.5,-3.4641,0;-1,.866,0;.5,-1.7321,0;.5,3.4641,0;-1.75,-3.8971,0;8.25,3.0311,0;-4.25,-8.2272,0;4.75,4.7631,0;0,-7.7942,0;-.067,2.8481,0;-.933,2.3481,0;-.75,3.0311,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;1.433,5.4462,0;.567,4.9462,0;.75,5.6292,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;7.567,4.9461,0;8.433,5.4461,0;7.75,5.6292,0;9.5,4.8301,0;9.5,3.8301,0;10,4.3301,0;-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;4.067,2.8481,0;4.933,2.3481,0;4.25,2.1651,0;-.067,-9.2763,0;-.933,-9.7763,0;-.25,-9.9593,0;7,2.9641,0;7,3.9641,0;-3,-8.1603,0;-3,-9.1603,0;3.5,3.8301,0;3.5,4.8301,0;-.567,-6.6782,0;-1.433,-7.1782,0;2.5,4.8301,0;2.5,3.8301,0;-1.933,-6.3122,0;-1.067,-5.8122,0;6,2.9641,0;6,3.9641,0;-2,-9.1603,0;-2,-8.1603,0;

Duplicates ChEBI27362;ChEBI28068;ChEBI48710;ChEBI48716;ChEBI48717

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27362.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27362.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27362.sdf

Formula	C₄₀H₆₀
MW	540.91
InChIKey	BIWLELKAFXRPDE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	2
XLogP3	0
XLogP	12.23
logP	13.386
PSA	0
MR	189.18
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.74681
PM7_Total_Energy_ev	-5721.96385
PM7_Electronic_Energy_ev	-61179.93266
PM7_Dipole_Debye	0.01794
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-7.736
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	667.72
PM7_COSMO_Volue_cubic_ang	843.06
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	7.736
PM7_Energy_Gap_ev	7.101
PM7_Global_Hardness_ev	3.5505
PM7_Global_Softness_ev	0.2816504717645402
PM7_Chemical_Potential_ev	-4.1855
PM7_Electronigativity_ev	4.1855
PM7_Back_Donation_Energy_ev	-0.887625
PM7_Electrophilicity_ev	2.4670342557386284
OPENEYE_Name	(6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene
SMILES	C(=CC=C(C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C=C(C=CC=C(C)CCC=C(C)CCC=C(C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(CC/C=C(/CCC=C(C)C)C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3
InChI_3D	1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
AuxInfo	1/0/N:27,28,29,30,23,24,31,32,25,26,1,2,33,34,3,4,35,36,11,12,7,8,39,40,5,6,13,14,9,10,37,38,19,20,15,16,21,22,17,18/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)/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;s4;;;;;s5w7;s6w8;w9;w10;d11;d12;w13;w14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s11;s12;s13;s14;s17s35;s18s36;s21s33;s22s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;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;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;1.5,2.5981,0;-.5,-4.3301,0;1,1.7321,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;1,3.4641,0;-1.5,-4.3301,0;8,3.4641,0;-4,-8.6603,0;4.5,4.3301,0;-.5,-7.7942,0;0,1.7321,0;-.5,-2.5981,0;1.5,4.3301,0;-2,-5.1962,0;8.5,4.3301,0;-4.5,-9.5263,0;5,3.4641,0;-1,-8.6603,0;-.5,2.5981,0;-1.5,-2.5981,0;1,5.1962,0;-3,-5.1962,0;8,5.1961,0;9.5,4.3301,0;-4,-10.3923,0;-5.5,-9.5263,0;4.5,2.5981,0;-.5,-9.5263,0;7,3.4641,0;-3,-8.6603,0;3.5,4.3301,0;-1,-6.9282,0;2.5,4.3301,0;-1.5,-6.0622,0;6,3.4641,0;-2,-8.6603,0;.5,0,0;-1,-.866,0;2,2.5981,0;-.25,-4.7631,0;1.25,1.299,0;.5,-3.4641,0;-1,.866,0;.5,-1.7321,0;.5,3.4641,0;-1.75,-3.8971,0;8.25,3.0311,0;-4.25,-8.2272,0;4.75,4.7631,0;0,-7.7942,0;-.067,2.8481,0;-.933,2.3481,0;-.75,3.0311,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;1.433,5.4462,0;.567,4.9462,0;.75,5.6292,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;7.567,4.9461,0;8.433,5.4461,0;7.75,5.6292,0;9.5,4.8301,0;9.5,3.8301,0;10,4.3301,0;-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;4.067,2.8481,0;4.933,2.3481,0;4.25,2.1651,0;-.067,-9.2763,0;-.933,-9.7763,0;-.25,-9.9593,0;7,2.9641,0;7,3.9641,0;-3,-8.1603,0;-3,-9.1603,0;3.5,3.8301,0;3.5,4.8301,0;-.567,-6.6782,0;-1.433,-7.1782,0;2.5,4.8301,0;2.5,3.8301,0;-1.933,-6.3122,0;-1.067,-5.8122,0;6,2.9641,0;6,3.9641,0;-2,-9.1603,0;-2,-8.1603,0;
Duplicates	ChEBI27362;ChEBI28068;ChEBI48710;ChEBI48716;ChEBI48717
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27362.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27362.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27362.sdf