CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199521 (2542494)

Formula C₁₆H₁₇BrO₂

MW 321.21

InChIKey ZCXZAAWYVFPLMM-GPQMBLKYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

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 0

XLogP3 0

XLogP 4.34

logP 4.0493

PSA 37.3

MR 83.5698

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.43508

PM7_Total_Energy_ev -3004.74222

PM7_Electronic_Energy_ev -17494.83498

PM7_Dipole_Debye 2.35197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 360.86

PM7_COSMO_Volue_cubic_ang 365.43

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 9.229

PM7_Global_Hardness_ev 4.6145

PM7_Global_Softness_ev 0.21670820240546104

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -1.153625

PM7_Electrophilicity_ev 2.547183037165457

OPENEYE_Name (7~{E},11~{E},15~{E})-16-bromohexadeca-7,11,15-trien-5,13-diynoic acid

SMILES C(#CC=CBr)C=CCCC=CC#CCCCC(=O)O

Canonical_SMILES OC(=O)CCCC#C/C=C/CC/C=C/C#C/C=C/Br

InChI 1/C16H17BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h2,4-5,7,13,15H,1,3,10,12,14H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H17BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h2,4-5,7,13,15H,1,3,10,12,14H2,(H,18,19)/b4-2+,7-5+,15-13+

AuxInfo 1/1/N:14,9,13,7,8,3,5,4,1,12,2,16,6,15,10,11,19,17,18/E:(18,19)/F:14,9,13,7,8,3,5,4,1,12,2,16,6,15,10,11,19,18,17/rA:36nCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHH/rB:t1;;t3;s1;s2;s3;w5;w7;w6;;s4;s8;s9s13;s11;s12s15;d11;s11;s10;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;-6,-1.732,0;-7,-1.732,0;-1,0,0;2,0,0;-5,-1.732,0;-1.5,-.866,0;-4.5,-.866,0;2.5,.866,0;-11,-1.732,0;-8,-1.732,0;-2.5,-.866,0;-3.5,-.866,0;-10,-1.732,0;-9,-1.732,0;-11.5,-.866,0;-11.5,-2.5981,0;2,1.7321,0;-1.25,.433,0;2.25,-.433,0;-4.75,-2.1651,0;-1.25,-1.299,0;-4.75,-.433,0;3,.866,0;-8,-2.232,0;-8,-1.232,0;-2.5,-1.366,0;-2.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-10,-1.232,0;-10,-2.232,0;-9,-2.232,0;-9,-1.232,0;-12,-2.5981,0;

Duplicates CHEMBL5199521

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199521.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199521.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199521.sdf

Formula	C₁₆H₁₇BrO₂
MW	321.21
InChIKey	ZCXZAAWYVFPLMM-GPQMBLKYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
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	0
XLogP3	0
XLogP	4.34
logP	4.0493
PSA	37.3
MR	83.5698
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.43508
PM7_Total_Energy_ev	-3004.74222
PM7_Electronic_Energy_ev	-17494.83498
PM7_Dipole_Debye	2.35197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	360.86
PM7_COSMO_Volue_cubic_ang	365.43
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	9.229
PM7_Global_Hardness_ev	4.6145
PM7_Global_Softness_ev	0.21670820240546104
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-1.153625
PM7_Electrophilicity_ev	2.547183037165457
OPENEYE_Name	(7~{E},11~{E},15~{E})-16-bromohexadeca-7,11,15-trien-5,13-diynoic acid
SMILES	C(#CC=CBr)C=CCCC=CC#CCCCC(=O)O
Canonical_SMILES	OC(=O)CCCC#C/C=C/CC/C=C/C#C/C=C/Br
InChI	1/C16H17BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h2,4-5,7,13,15H,1,3,10,12,14H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H17BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h2,4-5,7,13,15H,1,3,10,12,14H2,(H,18,19)/b4-2+,7-5+,15-13+
AuxInfo	1/1/N:14,9,13,7,8,3,5,4,1,12,2,16,6,15,10,11,19,17,18/E:(18,19)/F:14,9,13,7,8,3,5,4,1,12,2,16,6,15,10,11,19,18,17/rA:36nCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHH/rB:t1;;t3;s1;s2;s3;w5;w7;w6;;s4;s8;s9s13;s11;s12s15;d11;s11;s10;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;-6,-1.732,0;-7,-1.732,0;-1,0,0;2,0,0;-5,-1.732,0;-1.5,-.866,0;-4.5,-.866,0;2.5,.866,0;-11,-1.732,0;-8,-1.732,0;-2.5,-.866,0;-3.5,-.866,0;-10,-1.732,0;-9,-1.732,0;-11.5,-.866,0;-11.5,-2.5981,0;2,1.7321,0;-1.25,.433,0;2.25,-.433,0;-4.75,-2.1651,0;-1.25,-1.299,0;-4.75,-.433,0;3,.866,0;-8,-2.232,0;-8,-1.232,0;-2.5,-1.366,0;-2.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-10,-1.232,0;-10,-2.232,0;-9,-2.232,0;-9,-1.232,0;-12,-2.5981,0;
Duplicates	CHEMBL5199521
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199521.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199521.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199521.sdf