CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184694 (99389)

Formula C₂₃H₄₁BrO₂

MW 429.48

InChIKey RVIBARJQFCSUKD-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 20

Unbranched_Chain 17

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 8.36

logP 8.5576

PSA 37.3

MR 121.369

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.70281

PM7_Total_Energy_ev -4193.32642

PM7_Electronic_Energy_ev -40040.37904

PM7_Dipole_Debye 3.03623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev 0.345

PM7_COSMO_Area_square_ang 407.69

PM7_COSMO_Volue_cubic_ang 571.93

PM7_Electron_Affinity_ev -0.345

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 9.869

PM7_Global_Hardness_ev 4.9345

PM7_Global_Softness_ev 0.2026547775863816

PM7_Chemical_Potential_ev -4.5895

PM7_Electronigativity_ev 4.5895

PM7_Back_Donation_Energy_ev -1.233625

PM7_Electrophilicity_ev 2.1343104924511094

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

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

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

InChI 1/C23H41BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)20-17-18-21-23(25)26/h14-15,20H,2-13,16-19,21H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H41BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)20-17-18-21-23(25)26/h14-15,20H,2-13,16-19,21H2,1H3,(H,25,26)/b15-14-,22-20+

AuxInfo 1/1/N:6,12,15,17,19,21,23,22,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,26,24,25/E:(25,26)/F:6,12,15,17,19,21,23,22,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,26,25,24/rA:67nCCCCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2;s3;s4s7;s5;s6;s8;s9s11;s12;s13;s15;s16;s17;s18;s19;s20;s21s22;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;s25;/rC:;-.5,-.866,0;-1,3.4641,0;-1.5,2.5981,0;-3,6.9282,0;6,-12.1244,0;-.5,.866,0;0,-1.7321,0;-1.5,4.3301,0;-1,1.7321,0;-2.5,6.0622,0;5.5,-11.2583,0;.5,-2.5981,0;-2,5.1962,0;5,-10.3923,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;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;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-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;5.933,-11.0083,0;5.067,-11.5083,0;.067,-2.8481,0;.933,-2.3481,0;-2.433,4.9462,0;-1.567,5.4462,0;5.433,-10.1423,0;4.567,-10.6423,0;.567,-3.7141,0;1.433,-3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;1.067,-4.5801,0;1.933,-4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;1.567,-5.4462,0;2.433,-4.9462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;-4.25,7.3612,0;

Duplicates ChEBI184694

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184694.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184694.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184694.sdf

Formula	C₂₃H₄₁BrO₂
MW	429.48
InChIKey	RVIBARJQFCSUKD-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	20
Unbranched_Chain	17
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	8.36
logP	8.5576
PSA	37.3
MR	121.369
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.70281
PM7_Total_Energy_ev	-4193.32642
PM7_Electronic_Energy_ev	-40040.37904
PM7_Dipole_Debye	3.03623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	0.345
PM7_COSMO_Area_square_ang	407.69
PM7_COSMO_Volue_cubic_ang	571.93
PM7_Electron_Affinity_ev	-0.345
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	9.869
PM7_Global_Hardness_ev	4.9345
PM7_Global_Softness_ev	0.2026547775863816
PM7_Chemical_Potential_ev	-4.5895
PM7_Electronigativity_ev	4.5895
PM7_Back_Donation_Energy_ev	-1.233625
PM7_Electrophilicity_ev	2.1343104924511094
OPENEYE_Name	(5~{E},9~{Z})-6-bromotricosa-5,9-dienoic acid
SMILES	C(=CCCCCCCCCCCCCC)CCC(=CCCCC(=O)O)Br
Canonical_SMILES	CCCCCCCCCCCCC/C=CCC/C(=CCCCC(=O)O)/Br
InChI	1/C23H41BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)20-17-18-21-23(25)26/h14-15,20H,2-13,16-19,21H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H41BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)20-17-18-21-23(25)26/h14-15,20H,2-13,16-19,21H2,1H3,(H,25,26)/b15-14-,22-20+
AuxInfo	1/1/N:6,12,15,17,19,21,23,22,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,26,24,25/E:(25,26)/F:6,12,15,17,19,21,23,22,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,26,25,24/rA:67nCCCCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2;s3;s4s7;s5;s6;s8;s9s11;s12;s13;s15;s16;s17;s18;s19;s20;s21s22;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;s25;/rC:;-.5,-.866,0;-1,3.4641,0;-1.5,2.5981,0;-3,6.9282,0;6,-12.1244,0;-.5,.866,0;0,-1.7321,0;-1.5,4.3301,0;-1,1.7321,0;-2.5,6.0622,0;5.5,-11.2583,0;.5,-2.5981,0;-2,5.1962,0;5,-10.3923,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;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;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-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;5.933,-11.0083,0;5.067,-11.5083,0;.067,-2.8481,0;.933,-2.3481,0;-2.433,4.9462,0;-1.567,5.4462,0;5.433,-10.1423,0;4.567,-10.6423,0;.567,-3.7141,0;1.433,-3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;1.067,-4.5801,0;1.933,-4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;1.567,-5.4462,0;2.433,-4.9462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;-4.25,7.3612,0;
Duplicates	ChEBI184694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184694.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184694.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184694.sdf