CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48301 (13937)

Formula C₄₀H₂₄Br₂

MW 664.44

InChIKey FGZZVDYUQJYNBR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 8

Number_Bonds 73

Rotat_Bonds 4

Unbranched_Chain 1

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 13.68

logP 12.6802

PSA 0

MR 185.522

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.86917

PM7_Total_Energy_ev -5679.87422

PM7_Electronic_Energy_ev -61723.42263

PM7_Dipole_Debye 0.2807

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -1.421

PM7_COSMO_Area_square_ang 527.74

PM7_COSMO_Volue_cubic_ang 696.57

PM7_Electron_Affinity_ev 1.421

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 3.5175207531610777

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

SMILES c1ccc(cc1)c2c(c(c-3c(c2c4ccc(cc4)Br)-c5cccc6c5c3ccc6)c7ccc(cc7)Br)c8ccccc8

Canonical_SMILES Brc1ccc(cc1)c1c(c2ccccc2)c(c2ccccc2)c(c2c1c1cccc3c1c2ccc3)c1ccc(cc1)Br

InChI 1/C40H24Br2/c41-30-21-17-28(18-22-30)37-35(26-9-3-1-4-10-26)36(27-11-5-2-6-12-27)38(29-19-23-31(42)24-20-29)40-33-16-8-14-25-13-7-15-32(34(25)33)39(37)40/h1-24H

InChI_3D 1S/C40H24Br2/c41-30-21-17-28(18-22-30)37-35(26-9-3-1-4-10-26)36(27-11-5-2-6-12-27)38(29-19-23-31(42)24-20-29)40-33-16-8-14-25-13-7-15-32(34(25)33)39(37)40/h1-24H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10,15,16,17,18,19,20,21,22,23,24,25,27,28,29,30,39,40,31,32,26,33,34,35,36,37,38,41,42/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)(26,27)(28,29)(30,31)(32,33)(35,36)(37,38)(39,40)(41,42)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;;;;;d17;s18;d19;s20;s9s10;d25;d11s12;d13s14;s17d18;s19d20;d15s26;d16s26;s27;s28d33;s29s33;s30s34;s31d35;s32d36s37;s21d22;s23d24;s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:-3.2541,1.8846,0;-3.2586,-2.886,0;-2.3888,2.386,0;-3.2583,.8846,0;-3.2604,-1.886,0;-2.3945,-3.3894,0;3.497,2.0198,0;5.2191,-1.0129,0;4.3709,1.5064,0;5.2212,-.0073,0;-1.5189,1.8822,0;-2.3885,.3808,0;-2.3894,-1.3843,0;-1.5234,-2.8877,0;2.6126,1.5205,0;4.3466,-1.511,0;.0101,2.7504,0;1.7451,2.7482,0;1.7441,-3.013,0;.0091,-3.0152,0;.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;-1.5144,.877,0;-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;.8795,4.2622,0;.8786,-4.527,0;.8809,5.2622,0;.8799,-5.527,0;-3.6867,2.1352,0;-3.6918,-3.1355,0;-2.3888,2.886,0;-3.692,.6358,0;-3.6935,-1.6361,0;-2.3958,-3.8894,0;3.5013,2.5198,0;5.6512,-1.2644,0;4.8073,1.7504,0;5.655,.2414,0;-1.0863,2.1329,0;-2.3906,-.1192,0;-2.3903,-.8843,0;-1.0914,-3.1395,0;2.1812,1.7732,0;4.3449,-2.011,0;-.4229,2.5004,0;2.1774,2.497,0;2.1764,-2.7618,0;-.4239,-2.7652,0;-.422,4.0049,0;2.1804,4.0015,0;2.1795,-4.2663,0;-.423,-4.2697,0;

Duplicates ChEBI48301

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48301.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48301.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48301.sdf

Formula	C₄₀H₂₄Br₂
MW	664.44
InChIKey	FGZZVDYUQJYNBR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	8
Number_Bonds	73
Rotat_Bonds	4
Unbranched_Chain	1
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	13.68
logP	12.6802
PSA	0
MR	185.522
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.86917
PM7_Total_Energy_ev	-5679.87422
PM7_Electronic_Energy_ev	-61723.42263
PM7_Dipole_Debye	0.2807
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-1.421
PM7_COSMO_Area_square_ang	527.74
PM7_COSMO_Volue_cubic_ang	696.57
PM7_Electron_Affinity_ev	1.421
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	3.5175207531610777
OPENEYE_Name	7,10-bis(4-bromophenyl)-8,9-diphenyl-fluoranthene
SMILES	c1ccc(cc1)c2c(c(c-3c(c2c4ccc(cc4)Br)-c5cccc6c5c3ccc6)c7ccc(cc7)Br)c8ccccc8
Canonical_SMILES	Brc1ccc(cc1)c1c(c2ccccc2)c(c2ccccc2)c(c2c1c1cccc3c1c2ccc3)c1ccc(cc1)Br
InChI	1/C40H24Br2/c41-30-21-17-28(18-22-30)37-35(26-9-3-1-4-10-26)36(27-11-5-2-6-12-27)38(29-19-23-31(42)24-20-29)40-33-16-8-14-25-13-7-15-32(34(25)33)39(37)40/h1-24H
InChI_3D	1S/C40H24Br2/c41-30-21-17-28(18-22-30)37-35(26-9-3-1-4-10-26)36(27-11-5-2-6-12-27)38(29-19-23-31(42)24-20-29)40-33-16-8-14-25-13-7-15-32(34(25)33)39(37)40/h1-24H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10,15,16,17,18,19,20,21,22,23,24,25,27,28,29,30,39,40,31,32,26,33,34,35,36,37,38,41,42/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)(26,27)(28,29)(30,31)(32,33)(35,36)(37,38)(39,40)(41,42)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;;;;;d17;s18;d19;s20;s9s10;d25;d11s12;d13s14;s17d18;s19d20;d15s26;d16s26;s27;s28d33;s29s33;s30s34;s31d35;s32d36s37;s21d22;s23d24;s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:-3.2541,1.8846,0;-3.2586,-2.886,0;-2.3888,2.386,0;-3.2583,.8846,0;-3.2604,-1.886,0;-2.3945,-3.3894,0;3.497,2.0198,0;5.2191,-1.0129,0;4.3709,1.5064,0;5.2212,-.0073,0;-1.5189,1.8822,0;-2.3885,.3808,0;-2.3894,-1.3843,0;-1.5234,-2.8877,0;2.6126,1.5205,0;4.3466,-1.511,0;.0101,2.7504,0;1.7451,2.7482,0;1.7441,-3.013,0;.0091,-3.0152,0;.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;-1.5144,.877,0;-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;.8795,4.2622,0;.8786,-4.527,0;.8809,5.2622,0;.8799,-5.527,0;-3.6867,2.1352,0;-3.6918,-3.1355,0;-2.3888,2.886,0;-3.692,.6358,0;-3.6935,-1.6361,0;-2.3958,-3.8894,0;3.5013,2.5198,0;5.6512,-1.2644,0;4.8073,1.7504,0;5.655,.2414,0;-1.0863,2.1329,0;-2.3906,-.1192,0;-2.3903,-.8843,0;-1.0914,-3.1395,0;2.1812,1.7732,0;4.3449,-2.011,0;-.4229,2.5004,0;2.1774,2.497,0;2.1764,-2.7618,0;-.4239,-2.7652,0;-.422,4.0049,0;2.1804,4.0015,0;2.1795,-4.2663,0;-.423,-4.2697,0;
Duplicates	ChEBI48301
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48301.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48301.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48301.sdf