CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186564 (101080)

Formula C₂₅H₃₅BrO₂

MW 447.45

InChIKey GHVRQXGOEFTAJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 16

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9

logP 7.2585

PSA 26.3

MR 126.346

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.52256

PM7_Total_Energy_ev -4354.19345

PM7_Electronic_Energy_ev -37627.78695

PM7_Dipole_Debye 5.08665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -0.05

PM7_COSMO_Area_square_ang 470.87

PM7_COSMO_Volue_cubic_ang 577.59

PM7_Electron_Affinity_ev 0.05

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 9.155

PM7_Global_Hardness_ev 4.5775

PM7_Global_Softness_ev 0.2184598580010923

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -1.144375

PM7_Electrophilicity_ev 2.339023074822501

OPENEYE_Name ethyl (8~{E},17~{E},19~{Z})-18-bromotricosa-8,17,19-trien-4,6-diynoate

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

Canonical_SMILES CCC/C=CC(=C/CCCCCCC/C=C/C#CC#CCCC(=O)OCC)Br

InChI 1/C25H35BrO2/c1-3-5-18-21-24(26)22-19-16-14-12-10-8-6-7-9-11-13-15-17-20-23-25(27)28-4-2/h7,9,18,21-22H,3-6,8,10,12,14,16,19-20,23H2,1-2H3

InChI_3D 1S/C25H35BrO2/c1-3-5-18-21-24(26)22-19-16-14-12-10-8-6-7-9-11-13-15-17-20-23-25(27)28-4-2/h7,9,18,21-22H,3-6,8,10,12,14,16,19-20,23H2,1-2H3/b9-7+,21-18-,24-22+

AuxInfo 1/0/N:12,13,19,25,16,15,7,20,5,22,3,24,1,23,2,21,4,8,17,14,6,9,18,10,11,28,26,27/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;;w5;w6;;s6w9;;;;s4;s7;s8;s9;s11s14;s12s16;s15;s17;s20;s21;s22s23;s13;d11;s11s25;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;s25;/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;-9.5,-.866,0;4,0,0;-11.5,2.5981,0;-4.5,-.866,0;-8.5,-.866,0;-5.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;6.5,-.866,0;5.5,.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;-9.5,-.366,0;-9.5,-1.366,0;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;-8.5,-.366,0;-8.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;6.5,-.366,0;6.5,-1.366,0;

Duplicates ChEBI186564

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186564.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186564.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186564.sdf

Formula	C₂₅H₃₅BrO₂
MW	447.45
InChIKey	GHVRQXGOEFTAJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	16
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9
logP	7.2585
PSA	26.3
MR	126.346
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.52256
PM7_Total_Energy_ev	-4354.19345
PM7_Electronic_Energy_ev	-37627.78695
PM7_Dipole_Debye	5.08665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-0.05
PM7_COSMO_Area_square_ang	470.87
PM7_COSMO_Volue_cubic_ang	577.59
PM7_Electron_Affinity_ev	0.05
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	9.155
PM7_Global_Hardness_ev	4.5775
PM7_Global_Softness_ev	0.2184598580010923
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-1.144375
PM7_Electrophilicity_ev	2.339023074822501
OPENEYE_Name	ethyl (8~{E},17~{E},19~{Z})-18-bromotricosa-8,17,19-trien-4,6-diynoate
SMILES	C(#CC=CCCCCCCCC=C(C=CCCC)Br)C#CCCC(=O)OCC
Canonical_SMILES	CCC/C=CC(=C/CCCCCCC/C=C/C#CC#CCCC(=O)OCC)Br
InChI	1/C25H35BrO2/c1-3-5-18-21-24(26)22-19-16-14-12-10-8-6-7-9-11-13-15-17-20-23-25(27)28-4-2/h7,9,18,21-22H,3-6,8,10,12,14,16,19-20,23H2,1-2H3
InChI_3D	1S/C25H35BrO2/c1-3-5-18-21-24(26)22-19-16-14-12-10-8-6-7-9-11-13-15-17-20-23-25(27)28-4-2/h7,9,18,21-22H,3-6,8,10,12,14,16,19-20,23H2,1-2H3/b9-7+,21-18-,24-22+
AuxInfo	1/0/N:12,13,19,25,16,15,7,20,5,22,3,24,1,23,2,21,4,8,17,14,6,9,18,10,11,28,26,27/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;;w5;w6;;s6w9;;;;s4;s7;s8;s9;s11s14;s12s16;s15;s17;s20;s21;s22s23;s13;d11;s11s25;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;s25;/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;-9.5,-.866,0;4,0,0;-11.5,2.5981,0;-4.5,-.866,0;-8.5,-.866,0;-5.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;6.5,-.866,0;5.5,.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;-9.5,-.366,0;-9.5,-1.366,0;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;-8.5,-.366,0;-8.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;6.5,-.366,0;6.5,-1.366,0;
Duplicates	ChEBI186564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186564.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186564.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186564.sdf