CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183081 (97952)

Formula C₂₂H₃₃BrO

MW 393.41

InChIKey ZDDKURBFNLVZHK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.94

logP 6.9522

PSA 17.07

MR 111.788

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.40655

PM7_Total_Energy_ev -3663.84144

PM7_Electronic_Energy_ev -27072.04465

PM7_Dipole_Debye 4.90296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 475.15

PM7_COSMO_Volue_cubic_ang 502.49

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 8.73

PM7_Global_Hardness_ev 4.365

PM7_Global_Softness_ev 0.2290950744558992

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -1.09125

PM7_Electrophilicity_ev 2.9270360824742268

OPENEYE_Name (~{E})-16-bromodocos-15-en-1,3-diyn-5-one

SMILES C#CC#CC(=O)CCCCCCCCCC=C(CCCCCC)Br

Canonical_SMILES CCCCCC/C(=CCCCCCCCCCC(=O)C#CC#C)/Br

InChI 1/C22H33BrO/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-20-22(24)19-6-4-2/h2,18H,3,5,7-17,20H2,1H3

InChI_3D 1S/C22H33BrO/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-20-22(24)19-6-4-2/h2,18H,3,5,7-17,20H2,1H3/b21-18+

AuxInfo 1/0/N:8,1,12,2,16,3,19,20,22,17,21,13,18,15,9,14,11,5,4,10,7,6,24,23/rA:57nCCCCCCCCCCCCCCCCCCCCCCOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s2;t3;;s4;w5;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s17;s18;s20s21;d6;s7;s1;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;/rC:;1,0,0;2,0,0;3,0,0;9,8.6603,0;4,0,0;10,8.6603,0;13,13.8564,0;8.5,7.7942,0;4.5,.866,0;10.5,9.5263,0;12.5,12.9904,0;8,6.9282,0;5,1.732,0;11,10.3923,0;12,12.1244,0;7.5,6.0622,0;5.5,2.5981,0;11.5,11.2583,0;7,5.1962,0;6,3.4641,0;6.5,4.3301,0;4.5,-.866,0;10.5,7.7942,0;-.5,0,0;8.75,9.0933,0;12.567,14.1064,0;13.433,13.6064,0;13.25,14.2894,0;8.933,7.5442,0;8.067,8.0442,0;4.067,1.116,0;4.933,.616,0;10.067,9.7763,0;10.933,9.2763,0;12.933,12.7404,0;12.067,13.2404,0;8.433,6.6782,0;7.567,7.1782,0;4.567,1.9821,0;5.433,1.482,0;10.567,10.6423,0;11.433,10.1423,0;12.433,11.8744,0;11.567,12.3744,0;7.933,5.8122,0;7.067,6.3122,0;5.067,2.8481,0;5.933,2.3481,0;11.067,11.5083,0;11.933,11.0083,0;7.433,4.9461,0;6.567,5.4462,0;5.567,3.7141,0;6.433,3.2141,0;6.933,4.0801,0;6.067,4.5801,0;

Duplicates ChEBI183081

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183081.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183081.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183081.sdf

Formula	C₂₂H₃₃BrO
MW	393.41
InChIKey	ZDDKURBFNLVZHK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.94
logP	6.9522
PSA	17.07
MR	111.788
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.40655
PM7_Total_Energy_ev	-3663.84144
PM7_Electronic_Energy_ev	-27072.04465
PM7_Dipole_Debye	4.90296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	475.15
PM7_COSMO_Volue_cubic_ang	502.49
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	8.73
PM7_Global_Hardness_ev	4.365
PM7_Global_Softness_ev	0.2290950744558992
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-1.09125
PM7_Electrophilicity_ev	2.9270360824742268
OPENEYE_Name	(~{E})-16-bromodocos-15-en-1,3-diyn-5-one
SMILES	C#CC#CC(=O)CCCCCCCCCC=C(CCCCCC)Br
Canonical_SMILES	CCCCCC/C(=CCCCCCCCCCC(=O)C#CC#C)/Br
InChI	1/C22H33BrO/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-20-22(24)19-6-4-2/h2,18H,3,5,7-17,20H2,1H3
InChI_3D	1S/C22H33BrO/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-20-22(24)19-6-4-2/h2,18H,3,5,7-17,20H2,1H3/b21-18+
AuxInfo	1/0/N:8,1,12,2,16,3,19,20,22,17,21,13,18,15,9,14,11,5,4,10,7,6,24,23/rA:57nCCCCCCCCCCCCCCCCCCCCCCOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s2;t3;;s4;w5;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s17;s18;s20s21;d6;s7;s1;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;/rC:;1,0,0;2,0,0;3,0,0;9,8.6603,0;4,0,0;10,8.6603,0;13,13.8564,0;8.5,7.7942,0;4.5,.866,0;10.5,9.5263,0;12.5,12.9904,0;8,6.9282,0;5,1.732,0;11,10.3923,0;12,12.1244,0;7.5,6.0622,0;5.5,2.5981,0;11.5,11.2583,0;7,5.1962,0;6,3.4641,0;6.5,4.3301,0;4.5,-.866,0;10.5,7.7942,0;-.5,0,0;8.75,9.0933,0;12.567,14.1064,0;13.433,13.6064,0;13.25,14.2894,0;8.933,7.5442,0;8.067,8.0442,0;4.067,1.116,0;4.933,.616,0;10.067,9.7763,0;10.933,9.2763,0;12.933,12.7404,0;12.067,13.2404,0;8.433,6.6782,0;7.567,7.1782,0;4.567,1.9821,0;5.433,1.482,0;10.567,10.6423,0;11.433,10.1423,0;12.433,11.8744,0;11.567,12.3744,0;7.933,5.8122,0;7.067,6.3122,0;5.067,2.8481,0;5.933,2.3481,0;11.067,11.5083,0;11.933,11.0083,0;7.433,4.9461,0;6.567,5.4462,0;5.567,3.7141,0;6.433,3.2141,0;6.933,4.0801,0;6.067,4.5801,0;
Duplicates	ChEBI183081
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183081.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183081.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183081.sdf