CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186479 (101006)

Formula C₂₂H₃₇BrO₂

MW 413.44

InChIKey NAMWJEXZJJYVSY-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 18

Unbranched_Chain 16

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 6.8

logP 7.9435

PSA 37.3

MR 116.088

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.04891

PM7_Total_Energy_ev -4015.72462

PM7_Electronic_Energy_ev -37012.78537

PM7_Dipole_Debye 2.47752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev 0.425

PM7_COSMO_Area_square_ang 389.95

PM7_COSMO_Volue_cubic_ang 535.82

PM7_Electron_Affinity_ev -0.425

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 9.853

PM7_Global_Hardness_ev 4.9265

PM7_Global_Softness_ev 0.20298386278290875

PM7_Chemical_Potential_ev -4.5015

PM7_Electronigativity_ev 4.5015

PM7_Back_Donation_Energy_ev -1.231625

PM7_Electrophilicity_ev 2.0565819801075813

OPENEYE_Name (5~{E},9~{Z},13~{Z})-6-bromodocosa-5,9,13-trienoic acid

SMILES C(=CCCC(=CCCCC(=O)O)Br)CCC=CCCCCCCCC

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

InChI 1/C22H37BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23)19-16-17-20-22(24)25/h9-10,13-14,19H,2-8,11-12,15-18,20H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H37BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23)19-16-17-20-22(24)25/h9-10,13-14,19H,2-8,11-12,15-18,20H2,1H3,(H,24,25)/b10-9-,14-13-,21-19+

AuxInfo 1/1/N:8,16,19,21,22,20,17,12,4,2,10,9,1,3,11,13,18,14,5,15,6,7,25,23,24/E:(24,25)/F:8,16,19,21,22,20,17,12,4,2,10,9,1,3,11,13,18,14,5,15,6,7,25,24,23/rA:62nCCCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1;s2s9;s3;s4;s5;s6s11;s7;s8;s12;s13s15;s16;s17;s19;s20s21;d7;s7;s6;s1;s2;s3;s4;s5;s8;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;s24;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;.5,-4.3301,0;1,-3.4641,0;2.5,-7.7942,0;-5,10.3923,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;1,-5.1962,0;.5,-2.5981,0;2,-6.9282,0;-4.5,9.5263,0;-2,5.1962,0;1.5,-6.0622,0;-4,8.6603,0;-2.5,6.0622,0;-3.5,7.7942,0;-3,6.9282,0;2,-8.6603,0;3.5,-7.7942,0;2,-3.4641,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;0,-4.3301,0;-5.433,10.1423,0;-4.567,10.6423,0;-5.25,10.8253,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;.067,-2.8481,0;.933,-2.3481,0;1.567,-7.1782,0;2.433,-6.6782,0;-4.067,9.7763,0;-4.933,9.2763,0;-2.433,4.9462,0;-1.567,5.4462,0;1.933,-5.8122,0;1.067,-6.3122,0;-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;3.75,-8.2272,0;

Duplicates ChEBI186479

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186479.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186479.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186479.sdf

Formula	C₂₂H₃₇BrO₂
MW	413.44
InChIKey	NAMWJEXZJJYVSY-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	18
Unbranched_Chain	16
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	6.8
logP	7.9435
PSA	37.3
MR	116.088
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.04891
PM7_Total_Energy_ev	-4015.72462
PM7_Electronic_Energy_ev	-37012.78537
PM7_Dipole_Debye	2.47752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	0.425
PM7_COSMO_Area_square_ang	389.95
PM7_COSMO_Volue_cubic_ang	535.82
PM7_Electron_Affinity_ev	-0.425
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	9.853
PM7_Global_Hardness_ev	4.9265
PM7_Global_Softness_ev	0.20298386278290875
PM7_Chemical_Potential_ev	-4.5015
PM7_Electronigativity_ev	4.5015
PM7_Back_Donation_Energy_ev	-1.231625
PM7_Electrophilicity_ev	2.0565819801075813
OPENEYE_Name	(5~{E},9~{Z},13~{Z})-6-bromodocosa-5,9,13-trienoic acid
SMILES	C(=CCCC(=CCCCC(=O)O)Br)CCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCC/C=CCC/C(=CCCCC(=O)O)/Br
InChI	1/C22H37BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23)19-16-17-20-22(24)25/h9-10,13-14,19H,2-8,11-12,15-18,20H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H37BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23)19-16-17-20-22(24)25/h9-10,13-14,19H,2-8,11-12,15-18,20H2,1H3,(H,24,25)/b10-9-,14-13-,21-19+
AuxInfo	1/1/N:8,16,19,21,22,20,17,12,4,2,10,9,1,3,11,13,18,14,5,15,6,7,25,23,24/E:(24,25)/F:8,16,19,21,22,20,17,12,4,2,10,9,1,3,11,13,18,14,5,15,6,7,25,24,23/rA:62nCCCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1;s2s9;s3;s4;s5;s6s11;s7;s8;s12;s13s15;s16;s17;s19;s20s21;d7;s7;s6;s1;s2;s3;s4;s5;s8;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;s24;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;.5,-4.3301,0;1,-3.4641,0;2.5,-7.7942,0;-5,10.3923,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;1,-5.1962,0;.5,-2.5981,0;2,-6.9282,0;-4.5,9.5263,0;-2,5.1962,0;1.5,-6.0622,0;-4,8.6603,0;-2.5,6.0622,0;-3.5,7.7942,0;-3,6.9282,0;2,-8.6603,0;3.5,-7.7942,0;2,-3.4641,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;0,-4.3301,0;-5.433,10.1423,0;-4.567,10.6423,0;-5.25,10.8253,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;.067,-2.8481,0;.933,-2.3481,0;1.567,-7.1782,0;2.433,-6.6782,0;-4.067,9.7763,0;-4.933,9.2763,0;-2.433,4.9462,0;-1.567,5.4462,0;1.933,-5.8122,0;1.067,-6.3122,0;-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;3.75,-8.2272,0;
Duplicates	ChEBI186479
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186479.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186479.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186479.sdf