CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188814_s0 (103098)

Formula C₁₃H₂₇Br

MW 263.26

InChIKey DVTGEDGOQHTYDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 6.72

logP 5.5482

PSA 0

MR 72.475

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.98643

PM7_Total_Energy_ev -2185.42223

PM7_Electronic_Energy_ev -14295.11662

PM7_Dipole_Debye 2.33462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.051

PM7_LUMO_Energy_ev 0.682

PM7_COSMO_Area_square_ang 313.96

PM7_COSMO_Volue_cubic_ang 329.84

PM7_Electron_Affinity_ev -0.682

PM7_Ionization_Energy_ev 10.051

PM7_Energy_Gap_ev 10.733

PM7_Global_Hardness_ev 5.3665

PM7_Global_Softness_ev 0.18634119072020872

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -1.341625

PM7_Electrophilicity_ev 2.0445858799962733

OPENEYE_Name (2~{R})-1-bromo-2-methyl-dodecane

SMILES CCCCCCCCCCC(C)CBr

Canonical_SMILES CCCCCCCCCC[C@H](CBr)C

InChI 1/C13H27Br/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h13H,3-12H2,1-2H3

InChI_3D 1S/C13H27Br/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h13H,3-12H2,1-2H3/t13-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/rA:41cCCCCCCCCCCCCCBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;;s2s11s12;s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-6,5,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-7,4,0;-6,4,0;-8,4,0;.5,0,0;0,-.5,0;-.5,0,0;-6.5,5,0;-5.5,5,0;-6,5.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,4.5,0;-1,3.5,0;-2,4.5,0;-2,3.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-7,4.5,0;-7,3.5,0;-6,3.5,0;

Duplicates ChEBI188814_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188814_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188814_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188814_s0.sdf

Formula	C₁₃H₂₇Br
MW	263.26
InChIKey	DVTGEDGOQHTYDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	6.72
logP	5.5482
PSA	0
MR	72.475
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.98643
PM7_Total_Energy_ev	-2185.42223
PM7_Electronic_Energy_ev	-14295.11662
PM7_Dipole_Debye	2.33462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.051
PM7_LUMO_Energy_ev	0.682
PM7_COSMO_Area_square_ang	313.96
PM7_COSMO_Volue_cubic_ang	329.84
PM7_Electron_Affinity_ev	-0.682
PM7_Ionization_Energy_ev	10.051
PM7_Energy_Gap_ev	10.733
PM7_Global_Hardness_ev	5.3665
PM7_Global_Softness_ev	0.18634119072020872
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-1.341625
PM7_Electrophilicity_ev	2.0445858799962733
OPENEYE_Name	(2~{R})-1-bromo-2-methyl-dodecane
SMILES	CCCCCCCCCCC(C)CBr
Canonical_SMILES	CCCCCCCCCC[C@H](CBr)C
InChI	1/C13H27Br/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h13H,3-12H2,1-2H3
InChI_3D	1S/C13H27Br/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h13H,3-12H2,1-2H3/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/rA:41cCCCCCCCCCCCCCBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;;s2s11s12;s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-6,5,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-7,4,0;-6,4,0;-8,4,0;.5,0,0;0,-.5,0;-.5,0,0;-6.5,5,0;-5.5,5,0;-6,5.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,4.5,0;-1,3.5,0;-2,4.5,0;-2,3.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-7,4.5,0;-7,3.5,0;-6,3.5,0;
Duplicates	ChEBI188814_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188814_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188814_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188814_s0.sdf