CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18718_s0 (7053)

Formula C₃H₅BrO

MW 136.98

InChIKey GKIPXFAANLTWBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.7801

PSA 12.53

MR 23.376

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.19396

PM7_Total_Energy_ev -952.47851

PM7_Electronic_Energy_ev -3147.4677

PM7_Dipole_Debye 0.36489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.413

PM7_LUMO_Energy_ev 0.114

PM7_COSMO_Area_square_ang 123.14

PM7_COSMO_Volue_cubic_ang 112.53

PM7_Electron_Affinity_ev -0.114

PM7_Ionization_Energy_ev 10.413

PM7_Energy_Gap_ev 10.527

PM7_Global_Hardness_ev 5.2635

PM7_Global_Softness_ev 0.18998765080269783

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -1.315875

PM7_Electrophilicity_ev 2.518984539754916

OPENEYE_Name (2~{S})-2-(bromomethyl)oxirane

SMILES C1C(O1)CBr

Canonical_SMILES BrC[C@@H]1CO1

InChI 1/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2

InChI_3D 1S/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1

AuxInfo 1/0/N:3,1,2,5,4/rA:10cCCCOBrHHHHH/rB:s1;s2;s1s2;s3;s1;s1;s2;s3;s3;/rC:;1,0,0;1.9399,.3413,0;.5,.8682,0;2.8799,.6827,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;2.1106,-.1286,0;1.7693,.8113,0;

Duplicates ChEBI18718_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18718_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18718_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18718_s0.sdf

Formula	C₃H₅BrO
MW	136.98
InChIKey	GKIPXFAANLTWBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.7801
PSA	12.53
MR	23.376
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.19396
PM7_Total_Energy_ev	-952.47851
PM7_Electronic_Energy_ev	-3147.4677
PM7_Dipole_Debye	0.36489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.413
PM7_LUMO_Energy_ev	0.114
PM7_COSMO_Area_square_ang	123.14
PM7_COSMO_Volue_cubic_ang	112.53
PM7_Electron_Affinity_ev	-0.114
PM7_Ionization_Energy_ev	10.413
PM7_Energy_Gap_ev	10.527
PM7_Global_Hardness_ev	5.2635
PM7_Global_Softness_ev	0.18998765080269783
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-1.315875
PM7_Electrophilicity_ev	2.518984539754916
OPENEYE_Name	(2~{S})-2-(bromomethyl)oxirane
SMILES	C1C(O1)CBr
Canonical_SMILES	BrC[C@@H]1CO1
InChI	1/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2
InChI_3D	1S/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1
AuxInfo	1/0/N:3,1,2,5,4/rA:10cCCCOBrHHHHH/rB:s1;s2;s1s2;s3;s1;s1;s2;s3;s3;/rC:;1,0,0;1.9399,.3413,0;.5,.8682,0;2.8799,.6827,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;2.1106,-.1286,0;1.7693,.8113,0;
Duplicates	ChEBI18718_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18718_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18718_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18718_s0.sdf