CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33195 (10539)

Formula C₇₀

MW 840.77

InChIKey ATLMFJTZZPOKLC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 70

Number_Rings 36

Number_Bonds 105

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 16.18

logP 8.61

PSA 0

MR 262.5

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1351.0463

PM7_Total_Energy_ev -8555.3202

PM7_Electronic_Energy_ev -134581.72103

PM7_Dipole_Debye 0.00071

PM7_Point_Group D5h

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -3.877

PM7_COSMO_Area_square_ang 421.21

PM7_COSMO_Volue_cubic_ang 693.08

PM7_Electron_Affinity_ev 3.877

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 5.42

PM7_Global_Hardness_ev 2.71

PM7_Global_Softness_ev 0.36900369003690037

PM7_Chemical_Potential_ev -6.587

PM7_Electronigativity_ev 6.587

PM7_Back_Donation_Energy_ev -0.6775

PM7_Electrophilicity_ev 8.005271033210333

OPENEYE_Name [70-D_{5h}]fullerene

SMILES c12c3c4c5c6c7c8c9c%10c%11c%12c%13c(c%14c1c1c3c3c%15c%16c%17c%18c%15c1c1c%14c%13c%13c%14c1c%18c1c%14c%14c%15c%18c%19c%20c%21c%22c(c%16c%16c%22c(c6c4c%163)c3c7c9c(c%19c%213)c3c%10c%12c%13c%14c%183)c3c%17c1c%15c%203)c1c2c5c8c%111

Canonical_SMILES C12C3C4C5C6C7C3C3C8C1C1C9C%10C2C2C4C4C5C5C%11C6C6C%12C7C3C3C7C8C1C1C8C9C9C%13C%10C2C2C4C4C5C5C%11C%10C6C6C%12C3C3C7C1C1C8C7C9C8C%13C2C4C2C8C4C7C7C1C3C6C7C%10C4C52

InChI 1/C70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64

InChI_3D 1S/C70H70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64/h1-70H/t1-,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+,61-,62+,63+,64-,65-,66+,67+,68-,69-,70+

AuxInfo 1/0/N:11,12,13,15,14,16,19,20,17,21,23,25,18,24,22,26,27,29,28,30,1,2,3,4,5,7,6,8,9,10,31,32,33,34,37,35,39,38,36,41,40,43,42,47,44,45,46,48,49,50,61,62,63,64,65,66,67,68,69,70,51,52,53,54,55,56,57,58,59,60/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)(61,62,63,64,65,66,67,68,69,70)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/rB:;;;;;;;;;d1;d2s11;s1;s2;d3s13;d4s14;s3;s4;d5;d6s19;s5;s6;s7d17;s7d18;s8d21;s9d22;d8;d9;s10s27;s10s28;s11;s12;d13s31;d14s32;s15;s16;s19;s20;s21d37;s22d38;s17d35;s18d36;s25;s26;s23;s24d45;s27d43;s28d44;d29;d30s49;d31s37;d32s38s51;s33s39;s34s40;s35s43d53;s36s44d54;s41s47;s42s48;s45s49d57;s46s50d58;s1;s2s61;s3d61;s4d62;d7s63s64;s5;s6s66;s8d66;s9d67;d10s68s69;/rC:;-2.1361,-.9511,0;-8.1751,1.7377,0;-4.4744,-.9511,0;-12.6932,6.4098,0;-19.2856,11.1995,0;-6.6105,0,0;-14.8623,6.2869,0;-18.563,8.9757,0;-16.9984,7.238,0;-.309,-.9511,0;-1.2226,-1.3578,0;-9.1932,3.1389,0;-2.8052,-1.6942,0;-9.0886,2.1444,0;-3.8052,-1.6942,0;-8.2796,.7431,0;-5.3879,-1.3578,0;-11.6932,6.4098,0;-19.9547,11.9426,0;-13.1932,5.5438,0;-19.7856,10.3335,0;-7.6105,0,0;-6.3015,-.9511,0;-14.1932,5.5438,0;-19.4765,9.3824,0;-15.7758,5.8802,0;-18.6675,7.9811,0;-16.6894,6.2869,0;-17.9984,7.238,0;-9.6932,4.6778,0;-22.911,10.8722,0;-10.0022,3.7267,0;-22.411,10.0061,0;-23.8756,1.6942,0;-21.7929,8.104,0;-11.1932,5.5438,0;-20.8682,11.5359,0;-24.4756,-.8826,0;-20.7637,10.5414,0;-23.2065,2.4374,0;-21.6884,7.1095,0;-22.8575,.2929,0;-19.6568,7.8795,0;-22.2065,4.1694,0;-21.8975,5.1205,0;-21.944,.6997,0;-19.9659,6.9285,0;-20.7065,3.3034,0;-20.0374,4.0465,0;-10.1932,5.5438,0;-22.602,11.8232,0;-24.5801,.1119,0;-21.4328,9.7982,0;-23.7711,.6997,0;-21.1238,8.8472,0;-22.2065,2.4374,0;-20.8794,6.5217,0;-21.7065,3.3034,0;-20.9839,5.5272,0;-7.4706,3.32,0;-6.6616,3.9078,0;-7.3661,2.3255,0;-5.748,3.501,0;-5.6435,2.5065,0;-17.9984,12.3585,0;-18.3074,11.4074,0;-17.0202,12.5664,0;-16.6601,10.8722,0;-16.3511,11.8232,0;

Duplicates ChEBI33195

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33195.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33195.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33195.sdf

Formula	C₇₀
MW	840.77
InChIKey	ATLMFJTZZPOKLC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	70
Number_Rings	36
Number_Bonds	105
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	16.18
logP	8.61
PSA	0
MR	262.5
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1351.0463
PM7_Total_Energy_ev	-8555.3202
PM7_Electronic_Energy_ev	-134581.72103
PM7_Dipole_Debye	0.00071
PM7_Point_Group	D5h
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-3.877
PM7_COSMO_Area_square_ang	421.21
PM7_COSMO_Volue_cubic_ang	693.08
PM7_Electron_Affinity_ev	3.877
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	5.42
PM7_Global_Hardness_ev	2.71
PM7_Global_Softness_ev	0.36900369003690037
PM7_Chemical_Potential_ev	-6.587
PM7_Electronigativity_ev	6.587
PM7_Back_Donation_Energy_ev	-0.6775
PM7_Electrophilicity_ev	8.005271033210333
OPENEYE_Name	[70-D_{5h}]fullerene
SMILES	c12c3c4c5c6c7c8c9c%10c%11c%12c%13c(c%14c1c1c3c3c%15c%16c%17c%18c%15c1c1c%14c%13c%13c%14c1c%18c1c%14c%14c%15c%18c%19c%20c%21c%22c(c%16c%16c%22c(c6c4c%163)c3c7c9c(c%19c%213)c3c%10c%12c%13c%14c%183)c3c%17c1c%15c%203)c1c2c5c8c%111
Canonical_SMILES	C12C3C4C5C6C7C3C3C8C1C1C9C%10C2C2C4C4C5C5C%11C6C6C%12C7C3C3C7C8C1C1C8C9C9C%13C%10C2C2C4C4C5C5C%11C%10C6C6C%12C3C3C7C1C1C8C7C9C8C%13C2C4C2C8C4C7C7C1C3C6C7C%10C4C52
InChI	1/C70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64
InChI_3D	1S/C70H70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64/h1-70H/t1-,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+,61-,62+,63+,64-,65-,66+,67+,68-,69-,70+
AuxInfo	1/0/N:11,12,13,15,14,16,19,20,17,21,23,25,18,24,22,26,27,29,28,30,1,2,3,4,5,7,6,8,9,10,31,32,33,34,37,35,39,38,36,41,40,43,42,47,44,45,46,48,49,50,61,62,63,64,65,66,67,68,69,70,51,52,53,54,55,56,57,58,59,60/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)(61,62,63,64,65,66,67,68,69,70)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/rB:;;;;;;;;;d1;d2s11;s1;s2;d3s13;d4s14;s3;s4;d5;d6s19;s5;s6;s7d17;s7d18;s8d21;s9d22;d8;d9;s10s27;s10s28;s11;s12;d13s31;d14s32;s15;s16;s19;s20;s21d37;s22d38;s17d35;s18d36;s25;s26;s23;s24d45;s27d43;s28d44;d29;d30s49;d31s37;d32s38s51;s33s39;s34s40;s35s43d53;s36s44d54;s41s47;s42s48;s45s49d57;s46s50d58;s1;s2s61;s3d61;s4d62;d7s63s64;s5;s6s66;s8d66;s9d67;d10s68s69;/rC:;-2.1361,-.9511,0;-8.1751,1.7377,0;-4.4744,-.9511,0;-12.6932,6.4098,0;-19.2856,11.1995,0;-6.6105,0,0;-14.8623,6.2869,0;-18.563,8.9757,0;-16.9984,7.238,0;-.309,-.9511,0;-1.2226,-1.3578,0;-9.1932,3.1389,0;-2.8052,-1.6942,0;-9.0886,2.1444,0;-3.8052,-1.6942,0;-8.2796,.7431,0;-5.3879,-1.3578,0;-11.6932,6.4098,0;-19.9547,11.9426,0;-13.1932,5.5438,0;-19.7856,10.3335,0;-7.6105,0,0;-6.3015,-.9511,0;-14.1932,5.5438,0;-19.4765,9.3824,0;-15.7758,5.8802,0;-18.6675,7.9811,0;-16.6894,6.2869,0;-17.9984,7.238,0;-9.6932,4.6778,0;-22.911,10.8722,0;-10.0022,3.7267,0;-22.411,10.0061,0;-23.8756,1.6942,0;-21.7929,8.104,0;-11.1932,5.5438,0;-20.8682,11.5359,0;-24.4756,-.8826,0;-20.7637,10.5414,0;-23.2065,2.4374,0;-21.6884,7.1095,0;-22.8575,.2929,0;-19.6568,7.8795,0;-22.2065,4.1694,0;-21.8975,5.1205,0;-21.944,.6997,0;-19.9659,6.9285,0;-20.7065,3.3034,0;-20.0374,4.0465,0;-10.1932,5.5438,0;-22.602,11.8232,0;-24.5801,.1119,0;-21.4328,9.7982,0;-23.7711,.6997,0;-21.1238,8.8472,0;-22.2065,2.4374,0;-20.8794,6.5217,0;-21.7065,3.3034,0;-20.9839,5.5272,0;-7.4706,3.32,0;-6.6616,3.9078,0;-7.3661,2.3255,0;-5.748,3.501,0;-5.6435,2.5065,0;-17.9984,12.3585,0;-18.3074,11.4074,0;-17.0202,12.5664,0;-16.6601,10.8722,0;-16.3511,11.8232,0;
Duplicates	ChEBI33195
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33195.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33195.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33195.sdf