CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188608_s0 (102913)

Formula C₁₃H₂₅BrO

MW 277.24

InChIKey FBVDNWMUBHISOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 1

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 5.66

logP 4.8697

PSA 17.07

MR 72.675

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.24023

PM7_Total_Energy_ev -2453.49609

PM7_Electronic_Energy_ev -15654.12664

PM7_Dipole_Debye 2.9624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev -0.281

PM7_COSMO_Area_square_ang 317.57

PM7_COSMO_Volue_cubic_ang 331.59

PM7_Electron_Affinity_ev 0.281

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 9.786

PM7_Global_Hardness_ev 4.893

PM7_Global_Softness_ev 0.20437359493153484

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -1.22325

PM7_Electrophilicity_ev 2.7355687717146946

OPENEYE_Name (3~{R})-3-bromotridecan-4-one

SMILES C(=O)(CCCCCCCCC)C(CC)Br

Canonical_SMILES CCCCCCCCCC(=O)[C@@H](CC)Br

InChI 1/C13H25BrO/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12H,3-11H2,1-2H3

InChI_3D 1S/C13H25BrO/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12H,3-11H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:2,3,5,6,8,10,12,11,9,7,4,13,1,15,14/rA:40cCCCCCCCCCCCCCOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s7;s8;s9;s10s11;s1s6;d1;s13;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-4.5,-7.7942,0;-1.5,2.5981,0;-.5,-.866,0;-4,-6.9282,0;-1,1.7321,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;.366,1.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.433,1.4821,0;-.567,1.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.933,.616,0;

Duplicates ChEBI188608_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188608_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188608_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188608_s0.sdf

Formula	C₁₃H₂₅BrO
MW	277.24
InChIKey	FBVDNWMUBHISOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	1
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	5.66
logP	4.8697
PSA	17.07
MR	72.675
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.24023
PM7_Total_Energy_ev	-2453.49609
PM7_Electronic_Energy_ev	-15654.12664
PM7_Dipole_Debye	2.9624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	-0.281
PM7_COSMO_Area_square_ang	317.57
PM7_COSMO_Volue_cubic_ang	331.59
PM7_Electron_Affinity_ev	0.281
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	9.786
PM7_Global_Hardness_ev	4.893
PM7_Global_Softness_ev	0.20437359493153484
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-1.22325
PM7_Electrophilicity_ev	2.7355687717146946
OPENEYE_Name	(3~{R})-3-bromotridecan-4-one
SMILES	C(=O)(CCCCCCCCC)C(CC)Br
Canonical_SMILES	CCCCCCCCCC(=O)[C@@H](CC)Br
InChI	1/C13H25BrO/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12H,3-11H2,1-2H3
InChI_3D	1S/C13H25BrO/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12H,3-11H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:2,3,5,6,8,10,12,11,9,7,4,13,1,15,14/rA:40cCCCCCCCCCCCCCOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s7;s8;s9;s10s11;s1s6;d1;s13;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-4.5,-7.7942,0;-1.5,2.5981,0;-.5,-.866,0;-4,-6.9282,0;-1,1.7321,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;.366,1.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.433,1.4821,0;-.567,1.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.933,.616,0;
Duplicates	ChEBI188608_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188608_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188608_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188608_s0.sdf