CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48303 (13939)

Formula C₄₅H₅₀Br₂

MW 750.7

InChIKey WFHSRKRLTIOEAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 17

Unbranched_Chain 9

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 17.69

logP 15.5423

PSA 0

MR 216.687

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.11756

PM7_Total_Energy_ev -6647.82423

PM7_Electronic_Energy_ev -80049.22884

PM7_Dipole_Debye 0.74563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 680.98

PM7_COSMO_Volue_cubic_ang 881.14

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.348681609274249

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

SMILES c1cc2cccc-3c2c(c1)-c4c3c(c(c(c4c5ccc(cc5)Br)CCCCCCCC)CCCCCCCCC)c6ccc(cc6)Br

Canonical_SMILES CCCCCCCCCc1c(CCCCCCCC)c(c2ccc(cc2)Br)c2c(c1c1ccc(cc1)Br)c1cccc3c1c2ccc3

InChI 1/C45H50Br2/c1-3-5-7-9-11-13-15-21-38-37(20-14-12-10-8-6-4-2)42(33-24-28-35(46)29-25-33)44-39-22-16-18-32-19-17-23-40(41(32)39)45(44)43(38)34-26-30-36(47)31-27-34/h16-19,22-31H,3-15,20-21H2,1-2H3

InChI_3D 1S/C45H50Br2/c1-3-5-7-9-11-13-15-21-38-37(20-14-12-10-8-6-4-2)42(33-24-28-35(46)29-25-33)44-39-22-16-18-32-19-17-23-40(41(32)39)45(44)43(38)34-26-30-36(47)31-27-34/h16-19,22-31H,3-15,20-21H2,1-2H3

AuxInfo 1/0/N:30,29,34,33,38,37,42,41,45,43,44,39,40,35,36,1,2,3,4,31,32,5,6,7,8,9,10,11,12,13,14,15,17,18,27,28,25,26,19,20,16,23,24,21,22,46,47/E:(24,25)(26,27)(28,29)(30,31)/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;d7;s8;d9;s10;s3s4;d15;s7d8;s9d10;d5s16;d6s16;s19;s20d21;s17s21;s18s22;d23;d24s25;s11d12;s13d14;;;s25;s26;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s41;s40;s42s44;s27;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;/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;.0101,2.7504,0;1.7451,2.7482,0;1.7451,-3.763,0;.0101,-3.7652,0;.0114,3.7556,0;1.7464,3.7534,0;1.7464,-4.7682,0;.0114,-4.7704,0;4.3507,.5,0;3.4837,-.0038,0;.8769,2.2518,0;.8769,-3.2666,0;2.6097,.5097,0;3.4816,-1.0092,0;1.7439,0,0;1.7439,-1.0092,0;.8746,.5018,0;.8746,-1.5166,0;;0,-1.0092,0;.8795,4.2622,0;.8796,-5.277,0;-6.9228,4.0094,0;-7.7989,-5.501,0;-.8653,.5012,0;-.8665,-1.5083,0;-6.0574,3.5082,0;-6.9324,-5.0019,0;-1.7307,1.0023,0;-1.7331,-2.0074,0;-5.1921,3.007,0;-6.0658,-4.5028,0;-2.596,1.5035,0;-2.5996,-2.5065,0;-4.3267,2.5059,0;-5.1993,-4.0037,0;-3.4614,2.0047,0;-3.4662,-3.0056,0;-4.3327,-3.5047,0;.8809,5.2622,0;.8809,-6.277,0;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;-.4229,2.5004,0;2.1774,2.497,0;2.1774,-3.5118,0;-.4229,-3.5152,0;-.422,4.0049,0;2.1804,4.0015,0;2.1805,-5.0163,0;-.422,-5.0197,0;-6.6722,4.442,0;-7.1734,3.5767,0;-7.3555,4.26,0;-8.0485,-5.0677,0;-7.5494,-5.9343,0;-8.2322,-5.7506,0;-.6148,.9338,0;-1.1159,.0685,0;-.617,-1.9416,0;-1.1161,-1.075,0;-6.308,3.0755,0;-5.8069,3.9409,0;-6.6828,-5.4352,0;-7.1819,-4.5687,0;-1.4801,1.435,0;-1.9813,.5697,0;-1.4836,-2.4407,0;-1.9826,-1.5741,0;-5.4427,2.5744,0;-4.9415,3.4397,0;-5.8163,-4.9361,0;-6.3154,-4.0696,0;-2.3455,1.9362,0;-2.8466,1.0708,0;-2.3501,-2.9397,0;-2.8492,-2.0732,0;-4.5773,2.0732,0;-4.0762,2.9385,0;-4.9497,-4.437,0;-5.4488,-3.5705,0;-3.2108,2.4374,0;-3.712,1.572,0;-3.2167,-3.4388,0;-3.7157,-2.5723,0;-4.0832,-3.9379,0;-4.5823,-3.0714,0;

Duplicates ChEBI48303

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48303.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48303.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48303.sdf

Formula	C₄₅H₅₀Br₂
MW	750.7
InChIKey	WFHSRKRLTIOEAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	17
Unbranched_Chain	9
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	17.69
logP	15.5423
PSA	0
MR	216.687
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.11756
PM7_Total_Energy_ev	-6647.82423
PM7_Electronic_Energy_ev	-80049.22884
PM7_Dipole_Debye	0.74563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	680.98
PM7_COSMO_Volue_cubic_ang	881.14
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.348681609274249
OPENEYE_Name	7,10-bis(4-bromophenyl)-8-nonyl-9-octyl-fluoranthene
SMILES	c1cc2cccc-3c2c(c1)-c4c3c(c(c(c4c5ccc(cc5)Br)CCCCCCCC)CCCCCCCCC)c6ccc(cc6)Br
Canonical_SMILES	CCCCCCCCCc1c(CCCCCCCC)c(c2ccc(cc2)Br)c2c(c1c1ccc(cc1)Br)c1cccc3c1c2ccc3
InChI	1/C45H50Br2/c1-3-5-7-9-11-13-15-21-38-37(20-14-12-10-8-6-4-2)42(33-24-28-35(46)29-25-33)44-39-22-16-18-32-19-17-23-40(41(32)39)45(44)43(38)34-26-30-36(47)31-27-34/h16-19,22-31H,3-15,20-21H2,1-2H3
InChI_3D	1S/C45H50Br2/c1-3-5-7-9-11-13-15-21-38-37(20-14-12-10-8-6-4-2)42(33-24-28-35(46)29-25-33)44-39-22-16-18-32-19-17-23-40(41(32)39)45(44)43(38)34-26-30-36(47)31-27-34/h16-19,22-31H,3-15,20-21H2,1-2H3
AuxInfo	1/0/N:30,29,34,33,38,37,42,41,45,43,44,39,40,35,36,1,2,3,4,31,32,5,6,7,8,9,10,11,12,13,14,15,17,18,27,28,25,26,19,20,16,23,24,21,22,46,47/E:(24,25)(26,27)(28,29)(30,31)/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;d7;s8;d9;s10;s3s4;d15;s7d8;s9d10;d5s16;d6s16;s19;s20d21;s17s21;s18s22;d23;d24s25;s11d12;s13d14;;;s25;s26;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s41;s40;s42s44;s27;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;/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;.0101,2.7504,0;1.7451,2.7482,0;1.7451,-3.763,0;.0101,-3.7652,0;.0114,3.7556,0;1.7464,3.7534,0;1.7464,-4.7682,0;.0114,-4.7704,0;4.3507,.5,0;3.4837,-.0038,0;.8769,2.2518,0;.8769,-3.2666,0;2.6097,.5097,0;3.4816,-1.0092,0;1.7439,0,0;1.7439,-1.0092,0;.8746,.5018,0;.8746,-1.5166,0;;0,-1.0092,0;.8795,4.2622,0;.8796,-5.277,0;-6.9228,4.0094,0;-7.7989,-5.501,0;-.8653,.5012,0;-.8665,-1.5083,0;-6.0574,3.5082,0;-6.9324,-5.0019,0;-1.7307,1.0023,0;-1.7331,-2.0074,0;-5.1921,3.007,0;-6.0658,-4.5028,0;-2.596,1.5035,0;-2.5996,-2.5065,0;-4.3267,2.5059,0;-5.1993,-4.0037,0;-3.4614,2.0047,0;-3.4662,-3.0056,0;-4.3327,-3.5047,0;.8809,5.2622,0;.8809,-6.277,0;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;-.4229,2.5004,0;2.1774,2.497,0;2.1774,-3.5118,0;-.4229,-3.5152,0;-.422,4.0049,0;2.1804,4.0015,0;2.1805,-5.0163,0;-.422,-5.0197,0;-6.6722,4.442,0;-7.1734,3.5767,0;-7.3555,4.26,0;-8.0485,-5.0677,0;-7.5494,-5.9343,0;-8.2322,-5.7506,0;-.6148,.9338,0;-1.1159,.0685,0;-.617,-1.9416,0;-1.1161,-1.075,0;-6.308,3.0755,0;-5.8069,3.9409,0;-6.6828,-5.4352,0;-7.1819,-4.5687,0;-1.4801,1.435,0;-1.9813,.5697,0;-1.4836,-2.4407,0;-1.9826,-1.5741,0;-5.4427,2.5744,0;-4.9415,3.4397,0;-5.8163,-4.9361,0;-6.3154,-4.0696,0;-2.3455,1.9362,0;-2.8466,1.0708,0;-2.3501,-2.9397,0;-2.8492,-2.0732,0;-4.5773,2.0732,0;-4.0762,2.9385,0;-4.9497,-4.437,0;-5.4488,-3.5705,0;-3.2108,2.4374,0;-3.712,1.572,0;-3.2167,-3.4388,0;-3.7157,-2.5723,0;-4.0832,-3.9379,0;-4.5823,-3.0714,0;
Duplicates	ChEBI48303
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48303.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48303.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48303.sdf