CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18719_s0 (7054)

Formula C₃H₇BrO₂

MW 154.99

InChIKey SIBFQOUHOCRXDL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP -0.2655

PSA 40.46

MR 26.7286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.65362

PM7_Total_Energy_ev -1276.10871

PM7_Electronic_Energy_ev -4665.14844

PM7_Dipole_Debye 4.27489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.161

PM7_LUMO_Energy_ev 0.36

PM7_COSMO_Area_square_ang 140.92

PM7_COSMO_Volue_cubic_ang 132

PM7_Electron_Affinity_ev -0.36

PM7_Ionization_Energy_ev 10.161

PM7_Energy_Gap_ev 10.521

PM7_Global_Hardness_ev 5.2605

PM7_Global_Softness_ev 0.190095998479232

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -1.315125

PM7_Electrophilicity_ev 2.2825682207014544

OPENEYE_Name (2~{R})-3-bromopropane-1,2-diol

SMILES C(C(CBr)O)O

Canonical_SMILES OC[C@H](CBr)O

InChI 1/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2

InChI_3D 1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1

AuxInfo 1/0/N:2,1,3,6,4,5/rA:13cCCCOOBrHHHHHHH/rB:;s1s2;s1;s3;s2;s1;s1;s2;s2;s3;s4;s5;/rC:;2,0,0;1,0,0;-1,0,0;1,1,0;3,0,0;0,-.5,0;0,.5,0;2,-.5,0;2,.5,0;1,-.5,0;-1.25,-.433,0;.567,1.25,0;

Duplicates ChEBI18719_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18719_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18719_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18719_s0.sdf

Formula	C₃H₇BrO₂
MW	154.99
InChIKey	SIBFQOUHOCRXDL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	-0.2655
PSA	40.46
MR	26.7286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.65362
PM7_Total_Energy_ev	-1276.10871
PM7_Electronic_Energy_ev	-4665.14844
PM7_Dipole_Debye	4.27489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.161
PM7_LUMO_Energy_ev	0.36
PM7_COSMO_Area_square_ang	140.92
PM7_COSMO_Volue_cubic_ang	132
PM7_Electron_Affinity_ev	-0.36
PM7_Ionization_Energy_ev	10.161
PM7_Energy_Gap_ev	10.521
PM7_Global_Hardness_ev	5.2605
PM7_Global_Softness_ev	0.190095998479232
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-1.315125
PM7_Electrophilicity_ev	2.2825682207014544
OPENEYE_Name	(2~{R})-3-bromopropane-1,2-diol
SMILES	C(C(CBr)O)O
Canonical_SMILES	OC[C@H](CBr)O
InChI	1/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
InChI_3D	1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1
AuxInfo	1/0/N:2,1,3,6,4,5/rA:13cCCCOOBrHHHHHHH/rB:;s1s2;s1;s3;s2;s1;s1;s2;s2;s3;s4;s5;/rC:;2,0,0;1,0,0;-1,0,0;1,1,0;3,0,0;0,-.5,0;0,.5,0;2,-.5,0;2,.5,0;1,-.5,0;-1.25,-.433,0;.567,1.25,0;
Duplicates	ChEBI18719_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18719_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18719_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18719_s0.sdf