CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33128 (10500)

Formula C₆₀

MW 720.66

InChIKey XMWRBQBLMFGWIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 60

Number_Rings 31

Number_Bonds 90

Rotat_Bonds 0

Unbranched_Chain 0

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 13.85

logP 17.73

PSA 0

MR 260.76

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1397.86041

PM7_Total_Energy_ev -7322.76402

PM7_Electronic_Energy_ev -107166.56177

PM7_Dipole_Debye 0.00046

PM7_Point_Group Ih

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 374.22

PM7_COSMO_Volue_cubic_ang 574.32

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 6.308

PM7_Global_Hardness_ev 3.154

PM7_Global_Softness_ev 0.31705770450221943

PM7_Chemical_Potential_ev -6.708

PM7_Electronigativity_ev 6.708

PM7_Back_Donation_Energy_ev -0.7885

PM7_Electrophilicity_ev 7.133364616360177

OPENEYE_Name [60]fullerene

SMILES c12c3c4c5c1c6c7c8c2c9c1c3c2c3c4c4c%10c5c5c6c6c7c7c%11c8c9c8c9c1c2c1c2c3c4c3c4c%10c5c5c6c6c7c7c%11c8c8c9c1c1c2c3c2c4c5c6c3c7c8c1c23

Canonical_SMILES c12c3c4c5c2c2c6c7c1c1c8c3c3c9c4c4c%10c5c5c2c2c6c6c%11c7c1c1c7c8c3c3c8c9c4c4c9c%10c5c5c2c2c6c6c%11c1c1c7c3c3c8c4c4c9c5c2c2c6c1c3c42

InChI 1/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59

InChI_3D 1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,17,18,13,14,15,16,21,22,19,20,25,26,27,28,23,24,29,30,31,32,33,34,35,36,37,38,41,42,39,40,47,48,45,46,43,44,49,50,53,54,55,56,51,52,57,58,59,60/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/rB:d1;s1;s1;s2;d3s5;d4;s4;s2;s3;s7d9;d8s10;s7;s8d13;s9;d10;d5;s6;d15s17;s16d18;s11;s12;s15d21;s16d22;s17;s18d25;s13;s14;s21d27;s22d28;s19;s20;s25d31;s26d32;s27;s28d35;s23;s24;s31d37;s32d38;s29;s30;s37d41;s38d42;s35s41;s36s42;s33;s34d47;s39;s40;s43d49;s44s50;s47s49;s48d50;d45;d46s55;d53s54;s51s55;d52s56;s57d58s59;/rC:;-1.1524,-1.5758,0;1.0255,0,0;.8078,.5898,0;-.844,-2.5617,0;.5174,-1.5758,0;.4902,-.3963,0;2.659,1.198,0;-1.4611,-2.5342,0;2.8406,.5898,0;-.6262,-1.9351,0;3.6755,1.198,0;2.16,-.3963,0;3.5121,.5898,0;-1.4611,-4.4877,0;4.1837,-.3963,0;-.844,-4.4601,0;1.8242,-2.5342,0;-1.1524,-5.4552,0;3.6937,-1.9351,0;-.136,-3.511,0;5.545,.5898,0;-.6262,-5.1051,0;5.8626,-.3963,0;.5174,-5.4552,0;1.8242,-4.4877,0;2.65,-1.9351,0;5.309,0,0;1.4884,-3.511,0;6.3527,0,0;0,-7.0402,0;4.8462,-3.511,0;1.0255,-7.0402,0;3.6937,-5.1051,0;4.5285,-2.5342,0;5.8263,-1.5758,0;.4902,-6.6348,0;6.9697,-1.9351,0;.8078,-7.6301,0;6.4706,-3.511,0;2.65,-5.1051,0;7.5053,-1.5758,0;2.16,-6.6348,0;7.8229,-2.5342,0;4.5285,-4.4877,0;7.1877,-2.5617,0;2.8406,-7.6301,0;4.1837,-6.6348,0;2.659,-8.2198,0;6.9697,-5.1051,0;3.5121,-7.6301,0;7.8229,-4.4877,0;3.6755,-8.2198,0;5.8626,-6.6348,0;5.8263,-5.4552,0;7.1877,-4.4601,0;5.545,-7.6301,0;5.309,-7.0402,0;7.5053,-5.4552,0;6.3527,-7.0402,0;

Duplicates ChEBI33128

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33128.sdf

Formula	C₆₀
MW	720.66
InChIKey	XMWRBQBLMFGWIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	60
Number_Rings	31
Number_Bonds	90
Rotat_Bonds	0
Unbranched_Chain	0
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	13.85
logP	17.73
PSA	0
MR	260.76
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1397.86041
PM7_Total_Energy_ev	-7322.76402
PM7_Electronic_Energy_ev	-107166.56177
PM7_Dipole_Debye	0.00046
PM7_Point_Group	Ih
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	374.22
PM7_COSMO_Volue_cubic_ang	574.32
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	6.308
PM7_Global_Hardness_ev	3.154
PM7_Global_Softness_ev	0.31705770450221943
PM7_Chemical_Potential_ev	-6.708
PM7_Electronigativity_ev	6.708
PM7_Back_Donation_Energy_ev	-0.7885
PM7_Electrophilicity_ev	7.133364616360177
OPENEYE_Name	[60]fullerene
SMILES	c12c3c4c5c1c6c7c8c2c9c1c3c2c3c4c4c%10c5c5c6c6c7c7c%11c8c9c8c9c1c2c1c2c3c4c3c4c%10c5c5c6c6c7c7c%11c8c8c9c1c1c2c3c2c4c5c6c3c7c8c1c23
Canonical_SMILES	c12c3c4c5c2c2c6c7c1c1c8c3c3c9c4c4c%10c5c5c2c2c6c6c%11c7c1c1c7c8c3c3c8c9c4c4c9c%10c5c5c2c2c6c6c%11c1c1c7c3c3c8c4c4c9c5c2c2c6c1c3c42
InChI	1/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
InChI_3D	1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,17,18,13,14,15,16,21,22,19,20,25,26,27,28,23,24,29,30,31,32,33,34,35,36,37,38,41,42,39,40,47,48,45,46,43,44,49,50,53,54,55,56,51,52,57,58,59,60/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/rB:d1;s1;s1;s2;d3s5;d4;s4;s2;s3;s7d9;d8s10;s7;s8d13;s9;d10;d5;s6;d15s17;s16d18;s11;s12;s15d21;s16d22;s17;s18d25;s13;s14;s21d27;s22d28;s19;s20;s25d31;s26d32;s27;s28d35;s23;s24;s31d37;s32d38;s29;s30;s37d41;s38d42;s35s41;s36s42;s33;s34d47;s39;s40;s43d49;s44s50;s47s49;s48d50;d45;d46s55;d53s54;s51s55;d52s56;s57d58s59;/rC:;-1.1524,-1.5758,0;1.0255,0,0;.8078,.5898,0;-.844,-2.5617,0;.5174,-1.5758,0;.4902,-.3963,0;2.659,1.198,0;-1.4611,-2.5342,0;2.8406,.5898,0;-.6262,-1.9351,0;3.6755,1.198,0;2.16,-.3963,0;3.5121,.5898,0;-1.4611,-4.4877,0;4.1837,-.3963,0;-.844,-4.4601,0;1.8242,-2.5342,0;-1.1524,-5.4552,0;3.6937,-1.9351,0;-.136,-3.511,0;5.545,.5898,0;-.6262,-5.1051,0;5.8626,-.3963,0;.5174,-5.4552,0;1.8242,-4.4877,0;2.65,-1.9351,0;5.309,0,0;1.4884,-3.511,0;6.3527,0,0;0,-7.0402,0;4.8462,-3.511,0;1.0255,-7.0402,0;3.6937,-5.1051,0;4.5285,-2.5342,0;5.8263,-1.5758,0;.4902,-6.6348,0;6.9697,-1.9351,0;.8078,-7.6301,0;6.4706,-3.511,0;2.65,-5.1051,0;7.5053,-1.5758,0;2.16,-6.6348,0;7.8229,-2.5342,0;4.5285,-4.4877,0;7.1877,-2.5617,0;2.8406,-7.6301,0;4.1837,-6.6348,0;2.659,-8.2198,0;6.9697,-5.1051,0;3.5121,-7.6301,0;7.8229,-4.4877,0;3.6755,-8.2198,0;5.8626,-6.6348,0;5.8263,-5.4552,0;7.1877,-4.4601,0;5.545,-7.6301,0;5.309,-7.0402,0;7.5053,-5.4552,0;6.3527,-7.0402,0;
Duplicates	ChEBI33128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33128.sdf