CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187832 (102230)

Formula C₂₁H₃₇BrO₂

MW 401.43

InChIKey CHDNELKYCOHVFT-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 18

Unbranched_Chain 15

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 7.37

logP 7.7774

PSA 37.3

MR 111.755

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.01666

PM7_Total_Energy_ev -3893.56308

PM7_Electronic_Energy_ev -32439.90047

PM7_Dipole_Debye 3.211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev 0.344

PM7_COSMO_Area_square_ang 431.8

PM7_COSMO_Volue_cubic_ang 514.32

PM7_Electron_Affinity_ev -0.344

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 9.875

PM7_Global_Hardness_ev 4.9375

PM7_Global_Softness_ev 0.20253164556962025

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.234375

PM7_Electrophilicity_ev 2.136733392405063

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

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

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

InChI 1/C21H37BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)18-15-16-19-21(23)24/h12-13,18H,2-11,14-17,19H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H37BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)18-15-16-19-21(23)24/h12-13,18H,2-11,14-17,19H2,1H3,(H,23,24)/b13-12-,20-18+

AuxInfo 1/1/N:6,12,15,17,19,21,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,24,22,23/E:(23,24)/F:6,12,15,17,19,21,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,24,23,22/rA:61nCCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2;s3;s4s7;s5;s6;s8;s9s11;s12;s13;s15;s16;s17;s18;s19s20;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;s23;/rC:;-.5,-.866,0;-1,3.4641,0;-1.5,2.5981,0;-3,6.9282,0;5,-10.3923,0;-.5,.866,0;0,-1.7321,0;-1.5,4.3301,0;-1,1.7321,0;-2.5,6.0622,0;4.5,-9.5263,0;.5,-2.5981,0;-2,5.1962,0;4,-8.6603,0;1,-3.4641,0;3.5,-7.7942,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;-2.5,7.7942,0;-4,6.9282,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;-.5,3.4641,0;4.567,-10.6423,0;5.433,-10.1423,0;5.25,-10.8253,0;-.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;4.933,-9.2763,0;4.067,-9.7763,0;.067,-2.8481,0;.933,-2.3481,0;-2.433,4.9462,0;-1.567,5.4462,0;4.433,-8.4103,0;3.567,-8.9103,0;.567,-3.7141,0;1.433,-3.2141,0;3.933,-7.5442,0;3.067,-8.0442,0;1.067,-4.5801,0;1.933,-4.0801,0;3.433,-6.6782,0;2.567,-7.1782,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-4.25,7.3612,0;

Duplicates ChEBI187832

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187832.sdf

Formula	C₂₁H₃₇BrO₂
MW	401.43
InChIKey	CHDNELKYCOHVFT-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	18
Unbranched_Chain	15
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	7.37
logP	7.7774
PSA	37.3
MR	111.755
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.01666
PM7_Total_Energy_ev	-3893.56308
PM7_Electronic_Energy_ev	-32439.90047
PM7_Dipole_Debye	3.211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	0.344
PM7_COSMO_Area_square_ang	431.8
PM7_COSMO_Volue_cubic_ang	514.32
PM7_Electron_Affinity_ev	-0.344
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	9.875
PM7_Global_Hardness_ev	4.9375
PM7_Global_Softness_ev	0.20253164556962025
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.234375
PM7_Electrophilicity_ev	2.136733392405063
OPENEYE_Name	(5~{E},9~{Z})-6-bromohenicosa-5,9-dienoic acid
SMILES	C(=CCCCCCCCCCCC)CCC(=CCCCC(=O)O)Br
Canonical_SMILES	CCCCCCCCCCC/C=CCC/C(=CCCCC(=O)O)/Br
InChI	1/C21H37BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)18-15-16-19-21(23)24/h12-13,18H,2-11,14-17,19H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H37BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)18-15-16-19-21(23)24/h12-13,18H,2-11,14-17,19H2,1H3,(H,23,24)/b13-12-,20-18+
AuxInfo	1/1/N:6,12,15,17,19,21,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,24,22,23/E:(23,24)/F:6,12,15,17,19,21,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,24,23,22/rA:61nCCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2;s3;s4s7;s5;s6;s8;s9s11;s12;s13;s15;s16;s17;s18;s19s20;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;s23;/rC:;-.5,-.866,0;-1,3.4641,0;-1.5,2.5981,0;-3,6.9282,0;5,-10.3923,0;-.5,.866,0;0,-1.7321,0;-1.5,4.3301,0;-1,1.7321,0;-2.5,6.0622,0;4.5,-9.5263,0;.5,-2.5981,0;-2,5.1962,0;4,-8.6603,0;1,-3.4641,0;3.5,-7.7942,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;-2.5,7.7942,0;-4,6.9282,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;-.5,3.4641,0;4.567,-10.6423,0;5.433,-10.1423,0;5.25,-10.8253,0;-.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;4.933,-9.2763,0;4.067,-9.7763,0;.067,-2.8481,0;.933,-2.3481,0;-2.433,4.9462,0;-1.567,5.4462,0;4.433,-8.4103,0;3.567,-8.9103,0;.567,-3.7141,0;1.433,-3.2141,0;3.933,-7.5442,0;3.067,-8.0442,0;1.067,-4.5801,0;1.933,-4.0801,0;3.433,-6.6782,0;2.567,-7.1782,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-4.25,7.3612,0;
Duplicates	ChEBI187832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187832.sdf