CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185424_s0 (100056)

Formula C₂₅H₃₅BrO₃

MW 463.45

InChIKey PREFNHDXWDEDCP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 17

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.05

logP 6.2293

PSA 46.53

MR 127.508

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.01735

PM7_Total_Energy_ev -4649.49307

PM7_Electronic_Energy_ev -34582.95268

PM7_Dipole_Debye 3.0389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 534.21

PM7_COSMO_Volue_cubic_ang 574.75

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 9.163

PM7_Global_Hardness_ev 4.5815

PM7_Global_Softness_ev 0.21826912583215105

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.145375

PM7_Electrophilicity_ev 2.4742859598384808

OPENEYE_Name ethyl (8~{E},16~{S},17~{E},19~{Z})-18-bromo-16-hydroxy-tricosa-8,17,19-trien-4,6-diynoate

SMILES C(#CC=CCCCCCCC(C=C(C=CCCC)Br)O)C#CCCC(=O)OCC

Canonical_SMILES CCC/C=CC(=C/[C@H](CCCCCC/C=C/C#CC#CCCC(=O)OCC)O)Br

InChI 1/C25H35BrO3/c1-3-5-16-19-23(26)22-24(27)20-17-14-12-10-8-6-7-9-11-13-15-18-21-25(28)29-4-2/h6-7,16,19,22,24,27H,3-5,8,10,12,14,17-18,20-21H2,1-2H3

InChI_3D 1S/C25H35BrO3/c1-3-5-16-19-23(26)22-24(27)20-17-14-12-10-8-6-7-9-11-13-15-18-21-25(28)29-4-2/h6-7,16,19,22,24,27H,3-5,8,10,12,14,17-18,20-21H2,1-2H3/b7-6+,19-16-,23-22+/t24-/m0/s1

AuxInfo 1/0/N:12,13,18,24,16,7,5,15,3,19,1,20,2,21,4,8,22,14,6,23,17,9,10,25,11,29,27,26,28/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;;w5;w6;;s6w9;;;;s4;s7;s8;s11s14;s12s16;s15;s19;s20;s21;s22;s13;s9s23;d11;s25;s11s24;s10;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-12,0,0;-2.5,-.866,0;-12.5,.866,0;-10.5,-.866,0;-11,0,0;5,0,0;-11,3.4641,0;7.5,-.866,0;3,0,0;-3.5,-.866,0;-12,1.7321,0;4,0,0;-11.5,2.5981,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,-.866,0;-7.5,-.866,0;-8.5,-.866,0;6.5,-.866,0;-9.5,-.866,0;5.5,.866,0;-9.5,-1.866,0;5.5,-.866,0;-10.5,.866,0;-2.25,.433,0;-12.25,-.433,0;-2.25,-1.299,0;-13,.866,0;-10.75,-1.299,0;-10.567,3.2141,0;-11.433,3.7141,0;-10.75,3.8971,0;7.5,-1.366,0;7.5,-.366,0;8,-.866,0;3,-.5,0;3,.5,0;-3.5,-1.366,0;-3.5,-.366,0;-11.567,1.4821,0;-12.433,1.9821,0;4,.5,0;4,-.5,0;-11.933,2.8481,0;-11.067,2.3481,0;-4.5,-1.366,0;-4.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-6.5,-1.366,0;-6.5,-.366,0;-7.5,-1.366,0;-7.5,-.366,0;-8.5,-1.366,0;-8.5,-.366,0;6.5,-.366,0;6.5,-1.366,0;-9.5,-.366,0;-9.933,-2.116,0;

Duplicates ChEBI185424_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185424_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185424_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185424_s0.sdf

Formula	C₂₅H₃₅BrO₃
MW	463.45
InChIKey	PREFNHDXWDEDCP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	17
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.05
logP	6.2293
PSA	46.53
MR	127.508
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.01735
PM7_Total_Energy_ev	-4649.49307
PM7_Electronic_Energy_ev	-34582.95268
PM7_Dipole_Debye	3.0389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	534.21
PM7_COSMO_Volue_cubic_ang	574.75
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	9.163
PM7_Global_Hardness_ev	4.5815
PM7_Global_Softness_ev	0.21826912583215105
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.145375
PM7_Electrophilicity_ev	2.4742859598384808
OPENEYE_Name	ethyl (8~{E},16~{S},17~{E},19~{Z})-18-bromo-16-hydroxy-tricosa-8,17,19-trien-4,6-diynoate
SMILES	C(#CC=CCCCCCCC(C=C(C=CCCC)Br)O)C#CCCC(=O)OCC
Canonical_SMILES	CCC/C=CC(=C/[C@H](CCCCCC/C=C/C#CC#CCCC(=O)OCC)O)Br
InChI	1/C25H35BrO3/c1-3-5-16-19-23(26)22-24(27)20-17-14-12-10-8-6-7-9-11-13-15-18-21-25(28)29-4-2/h6-7,16,19,22,24,27H,3-5,8,10,12,14,17-18,20-21H2,1-2H3
InChI_3D	1S/C25H35BrO3/c1-3-5-16-19-23(26)22-24(27)20-17-14-12-10-8-6-7-9-11-13-15-18-21-25(28)29-4-2/h6-7,16,19,22,24,27H,3-5,8,10,12,14,17-18,20-21H2,1-2H3/b7-6+,19-16-,23-22+/t24-/m0/s1
AuxInfo	1/0/N:12,13,18,24,16,7,5,15,3,19,1,20,2,21,4,8,22,14,6,23,17,9,10,25,11,29,27,26,28/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;;w5;w6;;s6w9;;;;s4;s7;s8;s11s14;s12s16;s15;s19;s20;s21;s22;s13;s9s23;d11;s25;s11s24;s10;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-12,0,0;-2.5,-.866,0;-12.5,.866,0;-10.5,-.866,0;-11,0,0;5,0,0;-11,3.4641,0;7.5,-.866,0;3,0,0;-3.5,-.866,0;-12,1.7321,0;4,0,0;-11.5,2.5981,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,-.866,0;-7.5,-.866,0;-8.5,-.866,0;6.5,-.866,0;-9.5,-.866,0;5.5,.866,0;-9.5,-1.866,0;5.5,-.866,0;-10.5,.866,0;-2.25,.433,0;-12.25,-.433,0;-2.25,-1.299,0;-13,.866,0;-10.75,-1.299,0;-10.567,3.2141,0;-11.433,3.7141,0;-10.75,3.8971,0;7.5,-1.366,0;7.5,-.366,0;8,-.866,0;3,-.5,0;3,.5,0;-3.5,-1.366,0;-3.5,-.366,0;-11.567,1.4821,0;-12.433,1.9821,0;4,.5,0;4,-.5,0;-11.933,2.8481,0;-11.067,2.3481,0;-4.5,-1.366,0;-4.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-6.5,-1.366,0;-6.5,-.366,0;-7.5,-1.366,0;-7.5,-.366,0;-8.5,-1.366,0;-8.5,-.366,0;6.5,-.366,0;6.5,-1.366,0;-9.5,-.366,0;-9.933,-2.116,0;
Duplicates	ChEBI185424_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185424_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185424_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185424_s0.sdf