CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48302 (13938)

Formula C₅₆H₅₆Br₂

MW 888.87

InChIKey PPJKLKNFAIAUMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 58

Number_Rings 8

Number_Bonds 121

Rotat_Bonds 18

Unbranched_Chain 8

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 20.92

logP 18.4862

PSA 0

MR 262.752

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.06182

PM7_Total_Energy_ev -8079.55111

PM7_Electronic_Energy_ev -106356.64984

PM7_Dipole_Debye 0.99163

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 793.78

PM7_COSMO_Volue_cubic_ang 1075.13

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 3.4570288540807916

OPENEYE_Name 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene

SMILES c1cc2cccc-3c2c(c1)-c4c3c(c(c(c4c5ccc(cc5)Br)c6ccc(cc6)CCCCCCCC)c7ccc(cc7)CCCCCCCC)c8ccc(cc8)Br

Canonical_SMILES CCCCCCCCc1ccc(cc1)c1c(c2ccc(cc2)CCCCCCCC)c(c2ccc(cc2)Br)c2c(c1c1ccc(cc1)Br)c1cccc3c1c2ccc3

InChI 1/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3

InChI_3D 1S/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3

AuxInfo 1/0/N:41,42,45,46,49,50,53,54,55,56,51,52,47,48,1,2,43,44,3,4,5,6,15,16,17,18,7,8,9,10,11,12,13,14,19,20,21,22,37,38,23,25,26,27,28,39,40,29,30,24,31,32,33,34,35,36,57,58/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)(42,43)(44,45)(46,47)(48,49)(51,52)(53,54)(55,56)(57,58)/rA:114nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;;;d7;s8;d9;s10;d11;s12;d13;s14;s3s4;d23;s7d8;s9d10;s11d12;s13d14;d5s24;d6s24;s25;s26d31;s27s31;s28s32;s29d33;s30d34s35;s15d16;s17d18;s19d20;s21d22;;;s37;s38;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51s53;s52s54;s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;/rC:3.497,2.0198,0;5.2191,-1.0129,0;4.3709,1.5064,0;5.2212,-.0073,0;2.6126,1.5205,0;4.3466,-1.511,0;-1.7306,-.0002,0;-.8611,1.5012,0;-1.5146,-2.8826,0;-2.3805,-1.3792,0;.0101,2.7504,0;1.7451,2.7482,0;1.7441,-3.013,0;.0091,-3.0152,0;-2.6005,.5036,0;-1.7309,2.005,0;-2.3857,-3.3843,0;-3.2516,-1.8809,0;.0114,3.7556,0;1.7464,3.7534,0;1.7454,-4.0182,0;.0104,-4.0204,0;4.3507,.5,0;3.4837,-.0038,0;-.8653,.5012,0;-1.5165,-1.8826,0;.8769,2.2518,0;.8759,-2.5166,0;2.6097,.5097,0;3.4816,-1.0092,0;;0,-1.0092,0;.8746,.5018,0;.8746,-1.5166,0;1.7439,0,0;1.7439,-1.0092,0;-2.605,1.5087,0;-3.2586,-2.886,0;.8795,4.2622,0;.8786,-4.527,0;-1.3287,7.7032,0;-9.4561,-4.1474,0;-3.4704,2.0099,0;-4.1251,-3.3851,0;-1.8299,6.8378,0;-8.957,-5.014,0;-4.3357,2.5111,0;-4.9917,-3.8842,0;-2.3311,5.9725,0;-8.4579,-5.8805,0;-3.8346,3.3764,0;-5.8582,-4.3833,0;-2.8322,5.1071,0;-7.5913,-5.3814,0;-3.3334,4.2418,0;-6.7248,-4.8823,0;.8809,5.2622,0;.8799,-5.527,0;3.5013,2.5198,0;5.6512,-1.2644,0;4.8073,1.7504,0;5.655,.2414,0;2.1812,1.7732,0;4.3449,-2.011,0;-1.7306,-.5002,0;-.4274,1.75,0;-1.0815,-3.1325,0;-2.3793,-.8792,0;-.4229,2.5004,0;2.1774,2.497,0;2.1764,-2.7618,0;-.4239,-2.7652,0;-3.0331,.2529,0;-1.7288,2.505,0;-2.3847,-3.8843,0;-3.6836,-1.6291,0;-.422,4.0049,0;2.1804,4.0015,0;2.1795,-4.2663,0;-.423,-4.2697,0;-1.7614,7.9537,0;-.896,7.4526,0;-1.0781,8.1358,0;-9.8893,-4.397,0;-9.0228,-3.8979,0;-9.7056,-3.7142,0;-3.721,1.5772,0;-3.2198,2.4426,0;-3.8756,-3.8183,0;-4.3747,-2.9518,0;-1.3972,6.5872,0;-2.2626,7.0884,0;-8.5237,-4.7644,0;-9.3902,-5.2635,0;-4.5863,2.0784,0;-4.7684,2.7617,0;-4.7421,-4.3174,0;-5.2412,-3.4509,0;-1.8984,5.7219,0;-2.7637,6.223,0;-8.2083,-6.3138,0;-8.8911,-6.1301,0;-4.2672,3.627,0;-3.4019,3.1258,0;-5.6087,-4.8165,0;-6.1078,-3.95,0;-2.3996,4.8565,0;-3.2649,5.3577,0;-7.8409,-4.9482,0;-7.3418,-5.8147,0;-3.7661,4.4924,0;-2.9007,3.9912,0;-6.4752,-5.3156,0;-6.9743,-4.4491,0;

Duplicates ChEBI48302

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48302.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48302.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48302.sdf

Formula	C₅₆H₅₆Br₂
MW	888.87
InChIKey	PPJKLKNFAIAUMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	58
Number_Rings	8
Number_Bonds	121
Rotat_Bonds	18
Unbranched_Chain	8
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	20.92
logP	18.4862
PSA	0
MR	262.752
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.06182
PM7_Total_Energy_ev	-8079.55111
PM7_Electronic_Energy_ev	-106356.64984
PM7_Dipole_Debye	0.99163
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	793.78
PM7_COSMO_Volue_cubic_ang	1075.13
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	3.4570288540807916
OPENEYE_Name	7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene
SMILES	c1cc2cccc-3c2c(c1)-c4c3c(c(c(c4c5ccc(cc5)Br)c6ccc(cc6)CCCCCCCC)c7ccc(cc7)CCCCCCCC)c8ccc(cc8)Br
Canonical_SMILES	CCCCCCCCc1ccc(cc1)c1c(c2ccc(cc2)CCCCCCCC)c(c2ccc(cc2)Br)c2c(c1c1ccc(cc1)Br)c1cccc3c1c2ccc3
InChI	1/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3
InChI_3D	1S/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3
AuxInfo	1/0/N:41,42,45,46,49,50,53,54,55,56,51,52,47,48,1,2,43,44,3,4,5,6,15,16,17,18,7,8,9,10,11,12,13,14,19,20,21,22,37,38,23,25,26,27,28,39,40,29,30,24,31,32,33,34,35,36,57,58/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)(42,43)(44,45)(46,47)(48,49)(51,52)(53,54)(55,56)(57,58)/rA:114nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;;;d7;s8;d9;s10;d11;s12;d13;s14;s3s4;d23;s7d8;s9d10;s11d12;s13d14;d5s24;d6s24;s25;s26d31;s27s31;s28s32;s29d33;s30d34s35;s15d16;s17d18;s19d20;s21d22;;;s37;s38;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51s53;s52s54;s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;/rC:3.497,2.0198,0;5.2191,-1.0129,0;4.3709,1.5064,0;5.2212,-.0073,0;2.6126,1.5205,0;4.3466,-1.511,0;-1.7306,-.0002,0;-.8611,1.5012,0;-1.5146,-2.8826,0;-2.3805,-1.3792,0;.0101,2.7504,0;1.7451,2.7482,0;1.7441,-3.013,0;.0091,-3.0152,0;-2.6005,.5036,0;-1.7309,2.005,0;-2.3857,-3.3843,0;-3.2516,-1.8809,0;.0114,3.7556,0;1.7464,3.7534,0;1.7454,-4.0182,0;.0104,-4.0204,0;4.3507,.5,0;3.4837,-.0038,0;-.8653,.5012,0;-1.5165,-1.8826,0;.8769,2.2518,0;.8759,-2.5166,0;2.6097,.5097,0;3.4816,-1.0092,0;;0,-1.0092,0;.8746,.5018,0;.8746,-1.5166,0;1.7439,0,0;1.7439,-1.0092,0;-2.605,1.5087,0;-3.2586,-2.886,0;.8795,4.2622,0;.8786,-4.527,0;-1.3287,7.7032,0;-9.4561,-4.1474,0;-3.4704,2.0099,0;-4.1251,-3.3851,0;-1.8299,6.8378,0;-8.957,-5.014,0;-4.3357,2.5111,0;-4.9917,-3.8842,0;-2.3311,5.9725,0;-8.4579,-5.8805,0;-3.8346,3.3764,0;-5.8582,-4.3833,0;-2.8322,5.1071,0;-7.5913,-5.3814,0;-3.3334,4.2418,0;-6.7248,-4.8823,0;.8809,5.2622,0;.8799,-5.527,0;3.5013,2.5198,0;5.6512,-1.2644,0;4.8073,1.7504,0;5.655,.2414,0;2.1812,1.7732,0;4.3449,-2.011,0;-1.7306,-.5002,0;-.4274,1.75,0;-1.0815,-3.1325,0;-2.3793,-.8792,0;-.4229,2.5004,0;2.1774,2.497,0;2.1764,-2.7618,0;-.4239,-2.7652,0;-3.0331,.2529,0;-1.7288,2.505,0;-2.3847,-3.8843,0;-3.6836,-1.6291,0;-.422,4.0049,0;2.1804,4.0015,0;2.1795,-4.2663,0;-.423,-4.2697,0;-1.7614,7.9537,0;-.896,7.4526,0;-1.0781,8.1358,0;-9.8893,-4.397,0;-9.0228,-3.8979,0;-9.7056,-3.7142,0;-3.721,1.5772,0;-3.2198,2.4426,0;-3.8756,-3.8183,0;-4.3747,-2.9518,0;-1.3972,6.5872,0;-2.2626,7.0884,0;-8.5237,-4.7644,0;-9.3902,-5.2635,0;-4.5863,2.0784,0;-4.7684,2.7617,0;-4.7421,-4.3174,0;-5.2412,-3.4509,0;-1.8984,5.7219,0;-2.7637,6.223,0;-8.2083,-6.3138,0;-8.8911,-6.1301,0;-4.2672,3.627,0;-3.4019,3.1258,0;-5.6087,-4.8165,0;-6.1078,-3.95,0;-2.3996,4.8565,0;-3.2649,5.3577,0;-7.8409,-4.9482,0;-7.3418,-5.8147,0;-3.7661,4.4924,0;-2.9007,3.9912,0;-6.4752,-5.3156,0;-6.9743,-4.4491,0;
Duplicates	ChEBI48302
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48302.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48302.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48302.sdf