CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18859 (7064)

Formula C₃H₅Br₃

MW 280.78

InChIKey FHCLGDLYRUPKAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

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 0

XLogP3 0

XLogP 2.63

logP 2.5397

PSA 0

MR 40.145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.01329

PM7_Total_Energy_ev -1103.58804

PM7_Electronic_Energy_ev -4023.24829

PM7_Dipole_Debye 2.92406

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.417

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 166.03

PM7_COSMO_Volue_cubic_ang 168.1

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 10.417

PM7_Energy_Gap_ev 10.209

PM7_Global_Hardness_ev 5.1045

PM7_Global_Softness_ev 0.19590557351356647

PM7_Chemical_Potential_ev -5.3125

PM7_Electronigativity_ev 5.3125

PM7_Back_Donation_Energy_ev -1.276125

PM7_Electrophilicity_ev 2.7644878293662454

OPENEYE_Name 1,2,3-tribromopropane

SMILES C(C(CBr)Br)Br

Canonical_SMILES BrCC(CBr)Br

InChI 1/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2

InChI_3D 1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:11nCCCBrBrBrHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;/rC:;0,-2,0;0,-1,0;0,1,0;0,-3,0;1,-1,0;.5,0,0;-.5,0,0;-.5,-2,0;.5,-2,0;-.5,-1,0;

Duplicates ChEBI18859

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18859.sdf

Formula	C₃H₅Br₃
MW	280.78
InChIKey	FHCLGDLYRUPKAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
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	0
XLogP3	0
XLogP	2.63
logP	2.5397
PSA	0
MR	40.145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.01329
PM7_Total_Energy_ev	-1103.58804
PM7_Electronic_Energy_ev	-4023.24829
PM7_Dipole_Debye	2.92406
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.417
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	166.03
PM7_COSMO_Volue_cubic_ang	168.1
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	10.417
PM7_Energy_Gap_ev	10.209
PM7_Global_Hardness_ev	5.1045
PM7_Global_Softness_ev	0.19590557351356647
PM7_Chemical_Potential_ev	-5.3125
PM7_Electronigativity_ev	5.3125
PM7_Back_Donation_Energy_ev	-1.276125
PM7_Electrophilicity_ev	2.7644878293662454
OPENEYE_Name	1,2,3-tribromopropane
SMILES	C(C(CBr)Br)Br
Canonical_SMILES	BrCC(CBr)Br
InChI	1/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2
InChI_3D	1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:11nCCCBrBrBrHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;/rC:;0,-2,0;0,-1,0;0,1,0;0,-3,0;1,-1,0;.5,0,0;-.5,0,0;-.5,-2,0;.5,-2,0;-.5,-1,0;
Duplicates	ChEBI18859
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18859.sdf