CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186480 (101007)

Formula C₂₈H₅₁BrO₂

MW 499.61

InChIKey BLOVQWMQQANCQG-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 25

Unbranched_Chain 22

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 10.83

logP 10.5081

PSA 37.3

MR 145.404

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.6457

PM7_Total_Energy_ev -4943.27493

PM7_Electronic_Energy_ev -44337.65775

PM7_Dipole_Debye 1.97953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev 0.303

PM7_COSMO_Area_square_ang 574.6

PM7_COSMO_Volue_cubic_ang 671.01

PM7_Electron_Affinity_ev -0.303

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 9.875

PM7_Global_Hardness_ev 4.9375

PM7_Global_Softness_ev 0.20253164556962025

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -1.234375

PM7_Electrophilicity_ev 2.175047113924051

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

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

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

InChI 1/C28H51BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)25-22-23-26-28(30)31/h19-20,25H,2-18,21-24,26H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C28H51BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)25-22-23-26-28(30)31/h19-20,25H,2-18,21-24,26H2,1H3,(H,30,31)/b20-19-,27-25+

AuxInfo 1/1/N:6,12,15,17,19,21,23,25,27,28,26,24,22,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,31,29,30/E:(30,31)/F:6,12,15,17,19,21,23,25,27,28,26,24,22,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,31,30,29/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2;s3;s4s7;s5;s6;s8;s9s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;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;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:;-.5,-.866,0;-1,3.4641,0;-1.5,2.5981,0;-3,6.9282,0;8.5,-16.4545,0;-.5,.866,0;0,-1.7321,0;-1.5,4.3301,0;-1,1.7321,0;-2.5,6.0622,0;8,-15.5885,0;.5,-2.5981,0;-2,5.1962,0;7.5,-14.7224,0;1,-3.4641,0;7,-13.8564,0;1.5,-4.3301,0;6.5,-12.9904,0;2,-5.1962,0;6,-12.1244,0;2.5,-6.0622,0;5.5,-11.2583,0;3,-6.9282,0;5,-10.3923,0;3.5,-7.7942,0;4.5,-9.5263,0;4,-8.6603,0;-2.5,7.7942,0;-4,6.9282,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;-.5,3.4641,0;8.067,-16.7045,0;8.933,-16.2045,0;8.75,-16.8875,0;-.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;8.433,-15.3385,0;7.567,-15.8385,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;7.933,-14.4724,0;7.067,-14.9724,0;1.433,-3.2141,0;.567,-3.7141,0;7.433,-13.6064,0;6.567,-14.1064,0;1.933,-4.0801,0;1.067,-4.5801,0;6.933,-12.7404,0;6.067,-13.2404,0;2.433,-4.9462,0;1.567,-5.4462,0;5.567,-12.3744,0;6.433,-11.8744,0;2.933,-5.8122,0;2.067,-6.3122,0;5.067,-11.5083,0;5.933,-11.0083,0;3.433,-6.6782,0;2.567,-7.1782,0;4.567,-10.6423,0;5.433,-10.1423,0;3.933,-7.5442,0;3.067,-8.0442,0;4.067,-9.7763,0;4.933,-9.2763,0;4.433,-8.4103,0;3.567,-8.9103,0;-4.25,7.3612,0;

Duplicates ChEBI186480

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186480.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186480.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186480.sdf

Formula	C₂₈H₅₁BrO₂
MW	499.61
InChIKey	BLOVQWMQQANCQG-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	25
Unbranched_Chain	22
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	10.83
logP	10.5081
PSA	37.3
MR	145.404
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.6457
PM7_Total_Energy_ev	-4943.27493
PM7_Electronic_Energy_ev	-44337.65775
PM7_Dipole_Debye	1.97953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	0.303
PM7_COSMO_Area_square_ang	574.6
PM7_COSMO_Volue_cubic_ang	671.01
PM7_Electron_Affinity_ev	-0.303
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	9.875
PM7_Global_Hardness_ev	4.9375
PM7_Global_Softness_ev	0.20253164556962025
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-1.234375
PM7_Electrophilicity_ev	2.175047113924051
OPENEYE_Name	(5~{E},9~{Z})-6-bromooctacosa-5,9-dienoic acid
SMILES	C(=CCCCCCCCCCCCCCCCCCC)CCC(=CCCCC(=O)O)Br
Canonical_SMILES	CCCCCCCCCCCCCCCCCC/C=CCC/C(=CCCCC(=O)O)/Br
InChI	1/C28H51BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)25-22-23-26-28(30)31/h19-20,25H,2-18,21-24,26H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C28H51BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)25-22-23-26-28(30)31/h19-20,25H,2-18,21-24,26H2,1H3,(H,30,31)/b20-19-,27-25+
AuxInfo	1/1/N:6,12,15,17,19,21,23,25,27,28,26,24,22,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,31,29,30/E:(30,31)/F:6,12,15,17,19,21,23,25,27,28,26,24,22,20,18,16,13,8,2,1,7,9,14,10,3,11,4,5,31,30,29/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2;s3;s4s7;s5;s6;s8;s9s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;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;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:;-.5,-.866,0;-1,3.4641,0;-1.5,2.5981,0;-3,6.9282,0;8.5,-16.4545,0;-.5,.866,0;0,-1.7321,0;-1.5,4.3301,0;-1,1.7321,0;-2.5,6.0622,0;8,-15.5885,0;.5,-2.5981,0;-2,5.1962,0;7.5,-14.7224,0;1,-3.4641,0;7,-13.8564,0;1.5,-4.3301,0;6.5,-12.9904,0;2,-5.1962,0;6,-12.1244,0;2.5,-6.0622,0;5.5,-11.2583,0;3,-6.9282,0;5,-10.3923,0;3.5,-7.7942,0;4.5,-9.5263,0;4,-8.6603,0;-2.5,7.7942,0;-4,6.9282,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;-.5,3.4641,0;8.067,-16.7045,0;8.933,-16.2045,0;8.75,-16.8875,0;-.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;8.433,-15.3385,0;7.567,-15.8385,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;7.933,-14.4724,0;7.067,-14.9724,0;1.433,-3.2141,0;.567,-3.7141,0;7.433,-13.6064,0;6.567,-14.1064,0;1.933,-4.0801,0;1.067,-4.5801,0;6.933,-12.7404,0;6.067,-13.2404,0;2.433,-4.9462,0;1.567,-5.4462,0;5.567,-12.3744,0;6.433,-11.8744,0;2.933,-5.8122,0;2.067,-6.3122,0;5.067,-11.5083,0;5.933,-11.0083,0;3.433,-6.6782,0;2.567,-7.1782,0;4.567,-10.6423,0;5.433,-10.1423,0;3.933,-7.5442,0;3.067,-8.0442,0;4.067,-9.7763,0;4.933,-9.2763,0;4.433,-8.4103,0;3.567,-8.9103,0;-4.25,7.3612,0;
Duplicates	ChEBI186480
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186480.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186480.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186480.sdf