CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48288 (13928)

Formula C₂₇H₁₄Br₂O

MW 514.21

InChIKey CEYNACNUOSVFJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 7.96

logP 7.7827

PSA 17.07

MR 130.867

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.9141

PM7_Total_Energy_ev -4242.55417

PM7_Electronic_Energy_ev -35434.50398

PM7_Dipole_Debye 5.27547

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.874

PM7_COSMO_Area_square_ang 414.29

PM7_COSMO_Volue_cubic_ang 484.33

PM7_Electron_Affinity_ev 1.874

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 6.897

PM7_Global_Hardness_ev 3.4485

PM7_Global_Softness_ev 0.2899811512251704

PM7_Chemical_Potential_ev -5.3225

PM7_Electronigativity_ev 5.3225

PM7_Back_Donation_Energy_ev -0.862125

PM7_Electrophilicity_ev 4.107438922720023

OPENEYE_Name 7,9-bis(4-bromophenyl)cyclopenta[a]acenaphthylen-8-one

SMILES c1cc2cccc3c2c(c1)C4=C(C(=O)C(=C34)c5ccc(cc5)Br)c6ccc(cc6)Br

Canonical_SMILES Brc1ccc(cc1)C1=C2c3cccc4c3c(C2=C(C1=O)c1ccc(cc1)Br)ccc4

InChI 1/C27H14Br2O/c28-18-11-7-16(8-12-18)23-25-20-5-1-3-15-4-2-6-21(22(15)20)26(25)24(27(23)30)17-9-13-19(29)14-10-17/h1-14H

InChI_3D 1S/C27H14Br2O/c28-18-11-7-16(8-12-18)23-25-20-5-1-3-15-4-2-6-21(22(15)20)26(25)24(27(23)30)17-9-13-19(29)14-10-17/h1-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,21,22,19,20,16,23,24,25,26,27,29,30,28/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)(18,19)(20,21)(23,24)(25,26)(28,29)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCCCCOBrBrHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;d7;s8;d9;s10;s3s4;d15;s7d8;s9d10;d5s16;d6s16;s11d12;s13d14;s17;s18;s19d23;s20d24s25;s23s24;d27;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;3.5482,-.0055,0;.8823,-.5153,0;2.6611,-.514,0;.0052,1.0273,0;3.5486,1.0177,0;-.7637,3.0884,0;-.2288,4.7389,0;3.7474,4.7392,0;4.2827,3.0889,0;-1.7199,3.3983,0;-1.1851,5.0488,0;4.7035,5.0494,0;5.2389,3.399,0;1.7801,-.0049,0;1.7805,1.0183,0;-.023,3.7603,0;3.5418,3.7605,0;.8926,1.5394,0;2.6619,1.5325,0;-1.9355,4.3801,0;5.4541,4.3808,0;.9283,3.452,0;2.5906,3.452,0;1.2457,2.4749,0;2.2731,2.4749,0;1.7589,4.0575,0;1.7586,5.0575,0;-2.8868,4.6884,0;6.4053,4.6894,0;-.4343,-.2478,0;3.9808,-.2563,0;.8794,-1.0153,0;2.6602,-1.014,0;-.4272,1.2784,0;3.982,1.2671,0;-.6587,2.5996,0;.143,5.0732,0;3.3755,5.0734,0;4.1778,2.6,0;-2.0903,3.0624,0;-1.2879,5.5381,0;4.8063,5.5387,0;5.6093,3.0632,0;

Duplicates ChEBI48288

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48288.sdf

Formula	C₂₇H₁₄Br₂O
MW	514.21
InChIKey	CEYNACNUOSVFJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	7.96
logP	7.7827
PSA	17.07
MR	130.867
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.9141
PM7_Total_Energy_ev	-4242.55417
PM7_Electronic_Energy_ev	-35434.50398
PM7_Dipole_Debye	5.27547
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.874
PM7_COSMO_Area_square_ang	414.29
PM7_COSMO_Volue_cubic_ang	484.33
PM7_Electron_Affinity_ev	1.874
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	6.897
PM7_Global_Hardness_ev	3.4485
PM7_Global_Softness_ev	0.2899811512251704
PM7_Chemical_Potential_ev	-5.3225
PM7_Electronigativity_ev	5.3225
PM7_Back_Donation_Energy_ev	-0.862125
PM7_Electrophilicity_ev	4.107438922720023
OPENEYE_Name	7,9-bis(4-bromophenyl)cyclopenta[a]acenaphthylen-8-one
SMILES	c1cc2cccc3c2c(c1)C4=C(C(=O)C(=C34)c5ccc(cc5)Br)c6ccc(cc6)Br
Canonical_SMILES	Brc1ccc(cc1)C1=C2c3cccc4c3c(C2=C(C1=O)c1ccc(cc1)Br)ccc4
InChI	1/C27H14Br2O/c28-18-11-7-16(8-12-18)23-25-20-5-1-3-15-4-2-6-21(22(15)20)26(25)24(27(23)30)17-9-13-19(29)14-10-17/h1-14H
InChI_3D	1S/C27H14Br2O/c28-18-11-7-16(8-12-18)23-25-20-5-1-3-15-4-2-6-21(22(15)20)26(25)24(27(23)30)17-9-13-19(29)14-10-17/h1-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,21,22,19,20,16,23,24,25,26,27,29,30,28/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)(18,19)(20,21)(23,24)(25,26)(28,29)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCCCCOBrBrHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;d7;s8;d9;s10;s3s4;d15;s7d8;s9d10;d5s16;d6s16;s11d12;s13d14;s17;s18;s19d23;s20d24s25;s23s24;d27;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;3.5482,-.0055,0;.8823,-.5153,0;2.6611,-.514,0;.0052,1.0273,0;3.5486,1.0177,0;-.7637,3.0884,0;-.2288,4.7389,0;3.7474,4.7392,0;4.2827,3.0889,0;-1.7199,3.3983,0;-1.1851,5.0488,0;4.7035,5.0494,0;5.2389,3.399,0;1.7801,-.0049,0;1.7805,1.0183,0;-.023,3.7603,0;3.5418,3.7605,0;.8926,1.5394,0;2.6619,1.5325,0;-1.9355,4.3801,0;5.4541,4.3808,0;.9283,3.452,0;2.5906,3.452,0;1.2457,2.4749,0;2.2731,2.4749,0;1.7589,4.0575,0;1.7586,5.0575,0;-2.8868,4.6884,0;6.4053,4.6894,0;-.4343,-.2478,0;3.9808,-.2563,0;.8794,-1.0153,0;2.6602,-1.014,0;-.4272,1.2784,0;3.982,1.2671,0;-.6587,2.5996,0;.143,5.0732,0;3.3755,5.0734,0;4.1778,2.6,0;-2.0903,3.0624,0;-1.2879,5.5381,0;4.8063,5.5387,0;5.6093,3.0632,0;
Duplicates	ChEBI48288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48288.sdf