CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189791 (103933)

Formula C₂₄H₄₃BrO₂

MW 443.51

InChIKey OINPZQORURIPFB-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 21

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.85

logP 8.9477

PSA 37.3

MR 126.176

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.67099

PM7_Total_Energy_ev -4343.36042

PM7_Electronic_Energy_ev -39586.11856

PM7_Dipole_Debye 3.2479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev 0.356

PM7_COSMO_Area_square_ang 473.43

PM7_COSMO_Volue_cubic_ang 593.74

PM7_Electron_Affinity_ev -0.356

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 9.877

PM7_Global_Hardness_ev 4.9385

PM7_Global_Softness_ev 0.2024906348081401

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -1.234625

PM7_Electrophilicity_ev 2.126081426546522

OPENEYE_Name (5~{E},9~{Z})-6-bromotetracosa-5,9-dienoic acid

SMILES C(=CCCCCCCCCCCCCCC)CCC(=CCCCC(=O)O)Br

Canonical_SMILES CCCCCCCCCCCCCC/C=CCC/C(=CCCCC(=O)O)/Br

InChI 1/C24H43BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)21-18-19-22-24(26)27/h15-16,21H,2-14,17-20,22H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H43BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)21-18-19-22-24(26)27/h15-16,21H,2-14,17-20,22H2,1H3,(H,26,27)/b16-15-,23-21+

AuxInfo 1/1/N:6,12,15,17,19,21,23,24,22,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,27,25,26/E:(26,27)/F:6,12,15,17,19,21,23,24,22,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,27,26,25/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2;s3;s4s7;s5;s6;s8;s9s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22s23;d5;s5;s4;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;-.5,-.866,0;-1,3.4641,0;-1.5,2.5981,0;-3,6.9282,0;6.5,-12.9904,0;-.5,.866,0;0,-1.7321,0;-1.5,4.3301,0;-1,1.7321,0;-2.5,6.0622,0;6,-12.1244,0;.5,-2.5981,0;-2,5.1962,0;5.5,-11.2583,0;1,-3.4641,0;5,-10.3923,0;1.5,-4.3301,0;4.5,-9.5263,0;2,-5.1962,0;4,-8.6603,0;2.5,-6.0622,0;3.5,-7.7942,0;3,-6.9282,0;-2.5,7.7942,0;-4,6.9282,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;-.5,3.4641,0;6.933,-12.7404,0;6.067,-13.2404,0;6.75,-13.4234,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.067,6.3122,0;-2.933,5.8122,0;5.567,-12.3744,0;6.433,-11.8744,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;5.067,-11.5083,0;5.933,-11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;4.567,-10.6423,0;5.433,-10.1423,0;1.933,-4.0801,0;1.067,-4.5801,0;4.067,-9.7763,0;4.933,-9.2763,0;2.433,-4.9462,0;1.567,-5.4462,0;3.567,-8.9103,0;4.433,-8.4103,0;2.933,-5.8122,0;2.067,-6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;3.433,-6.6782,0;2.567,-7.1782,0;-4.25,7.3612,0;

Duplicates ChEBI189791

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189791.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189791.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189791.sdf

Formula	C₂₄H₄₃BrO₂
MW	443.51
InChIKey	OINPZQORURIPFB-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	21
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.85
logP	8.9477
PSA	37.3
MR	126.176
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.67099
PM7_Total_Energy_ev	-4343.36042
PM7_Electronic_Energy_ev	-39586.11856
PM7_Dipole_Debye	3.2479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	0.356
PM7_COSMO_Area_square_ang	473.43
PM7_COSMO_Volue_cubic_ang	593.74
PM7_Electron_Affinity_ev	-0.356
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	9.877
PM7_Global_Hardness_ev	4.9385
PM7_Global_Softness_ev	0.2024906348081401
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-1.234625
PM7_Electrophilicity_ev	2.126081426546522
OPENEYE_Name	(5~{E},9~{Z})-6-bromotetracosa-5,9-dienoic acid
SMILES	C(=CCCCCCCCCCCCCCC)CCC(=CCCCC(=O)O)Br
Canonical_SMILES	CCCCCCCCCCCCCC/C=CCC/C(=CCCCC(=O)O)/Br
InChI	1/C24H43BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)21-18-19-22-24(26)27/h15-16,21H,2-14,17-20,22H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H43BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)21-18-19-22-24(26)27/h15-16,21H,2-14,17-20,22H2,1H3,(H,26,27)/b16-15-,23-21+
AuxInfo	1/1/N:6,12,15,17,19,21,23,24,22,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,27,25,26/E:(26,27)/F:6,12,15,17,19,21,23,24,22,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,27,26,25/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2;s3;s4s7;s5;s6;s8;s9s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22s23;d5;s5;s4;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;-.5,-.866,0;-1,3.4641,0;-1.5,2.5981,0;-3,6.9282,0;6.5,-12.9904,0;-.5,.866,0;0,-1.7321,0;-1.5,4.3301,0;-1,1.7321,0;-2.5,6.0622,0;6,-12.1244,0;.5,-2.5981,0;-2,5.1962,0;5.5,-11.2583,0;1,-3.4641,0;5,-10.3923,0;1.5,-4.3301,0;4.5,-9.5263,0;2,-5.1962,0;4,-8.6603,0;2.5,-6.0622,0;3.5,-7.7942,0;3,-6.9282,0;-2.5,7.7942,0;-4,6.9282,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;-.5,3.4641,0;6.933,-12.7404,0;6.067,-13.2404,0;6.75,-13.4234,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.067,6.3122,0;-2.933,5.8122,0;5.567,-12.3744,0;6.433,-11.8744,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;5.067,-11.5083,0;5.933,-11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;4.567,-10.6423,0;5.433,-10.1423,0;1.933,-4.0801,0;1.067,-4.5801,0;4.067,-9.7763,0;4.933,-9.2763,0;2.433,-4.9462,0;1.567,-5.4462,0;3.567,-8.9103,0;4.433,-8.4103,0;2.933,-5.8122,0;2.067,-6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;3.433,-6.6782,0;2.567,-7.1782,0;-4.25,7.3612,0;
Duplicates	ChEBI189791
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189791.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189791.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189791.sdf