CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02405 (2673)

Formula C₁₂H₂₃BrO₂

MW 279.22

InChIKey YYKBWYBUCFHYPR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 12

Unbranched_Chain 12

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 4.49

logP 4.3669

PSA 37.3

MR 69.4398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.36673

PM7_Total_Energy_ev -2599.36645

PM7_Electronic_Energy_ev -15262.46028

PM7_Dipole_Debye 2.88659

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.147

PM7_LUMO_Energy_ev 0.592

PM7_COSMO_Area_square_ang 316.09

PM7_COSMO_Volue_cubic_ang 324.85

PM7_Electron_Affinity_ev -0.592

PM7_Ionization_Energy_ev 10.147

PM7_Energy_Gap_ev 10.739

PM7_Global_Hardness_ev 5.3695

PM7_Global_Softness_ev 0.1862370798025887

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.342375

PM7_Electrophilicity_ev 2.125384695967967

OPENEYE_Name 12-bromododecanoic acid

SMILES C(=O)(CCCCCCCCCCCBr)O

Canonical_SMILES BrCCCCCCCCCCCC(=O)O

InChI 1/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)

AuxInfo 1/1/N:7,6,8,5,9,4,10,3,11,2,12,1,15,13,14/E:(14,15)/F:7,6,8,5,9,4,10,3,11,2,12,1,15,14,13/rA:38nCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;d1;s1;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;1,0,0;-.5,.866,0;-6,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-.25,1.299,0;

Duplicates DB02405

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02405.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02405.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02405.sdf

Formula	C₁₂H₂₃BrO₂
MW	279.22
InChIKey	YYKBWYBUCFHYPR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	12
Unbranched_Chain	12
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	4.49
logP	4.3669
PSA	37.3
MR	69.4398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.36673
PM7_Total_Energy_ev	-2599.36645
PM7_Electronic_Energy_ev	-15262.46028
PM7_Dipole_Debye	2.88659
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.147
PM7_LUMO_Energy_ev	0.592
PM7_COSMO_Area_square_ang	316.09
PM7_COSMO_Volue_cubic_ang	324.85
PM7_Electron_Affinity_ev	-0.592
PM7_Ionization_Energy_ev	10.147
PM7_Energy_Gap_ev	10.739
PM7_Global_Hardness_ev	5.3695
PM7_Global_Softness_ev	0.1862370798025887
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.342375
PM7_Electrophilicity_ev	2.125384695967967
OPENEYE_Name	12-bromododecanoic acid
SMILES	C(=O)(CCCCCCCCCCCBr)O
Canonical_SMILES	BrCCCCCCCCCCCC(=O)O
InChI	1/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)
AuxInfo	1/1/N:7,6,8,5,9,4,10,3,11,2,12,1,15,13,14/E:(14,15)/F:7,6,8,5,9,4,10,3,11,2,12,1,15,14,13/rA:38nCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;d1;s1;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;1,0,0;-.5,.866,0;-6,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-.25,1.299,0;
Duplicates	DB02405
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02405.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02405.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02405.sdf