CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03335 (3615)

Formula C₃H₇BrO

MW 138.99

InChIKey WEGOLYBUWCMMMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 0.7621

PSA 20.23

MR 25.5668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.68981

PM7_Total_Energy_ev -981.05836

PM7_Electronic_Energy_ev -3453.52569

PM7_Dipole_Debye 3.28011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.082

PM7_LUMO_Energy_ev 0.513

PM7_COSMO_Area_square_ang 130.8

PM7_COSMO_Volue_cubic_ang 121.06

PM7_Electron_Affinity_ev -0.513

PM7_Ionization_Energy_ev 10.082

PM7_Energy_Gap_ev 10.595

PM7_Global_Hardness_ev 5.2975

PM7_Global_Softness_ev 0.18876828692779613

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.324375

PM7_Electrophilicity_ev 2.1605889806512506

OPENEYE_Name (2~{S})-1-bromopropan-2-ol

SMILES CC(CBr)O

Canonical_SMILES C[C@@H](CBr)O

InChI 1/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3

InChI_3D 1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1

AuxInfo 1/0/N:1,2,3,5,4/rA:12cCCCOBrHHHHHHH/rB:;s1s2;s3;s2;s1;s1;s1;s2;s2;s3;s4;/rC:;0,2,0;0,1,0;-1,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;.5,1,0;-1.25,.567,0;

Duplicates DB03335

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03335.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03335.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03335.sdf

Formula	C₃H₇BrO
MW	138.99
InChIKey	WEGOLYBUWCMMMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	0.7621
PSA	20.23
MR	25.5668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.68981
PM7_Total_Energy_ev	-981.05836
PM7_Electronic_Energy_ev	-3453.52569
PM7_Dipole_Debye	3.28011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.082
PM7_LUMO_Energy_ev	0.513
PM7_COSMO_Area_square_ang	130.8
PM7_COSMO_Volue_cubic_ang	121.06
PM7_Electron_Affinity_ev	-0.513
PM7_Ionization_Energy_ev	10.082
PM7_Energy_Gap_ev	10.595
PM7_Global_Hardness_ev	5.2975
PM7_Global_Softness_ev	0.18876828692779613
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.324375
PM7_Electrophilicity_ev	2.1605889806512506
OPENEYE_Name	(2~{S})-1-bromopropan-2-ol
SMILES	CC(CBr)O
Canonical_SMILES	C[C@@H](CBr)O
InChI	1/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3
InChI_3D	1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1
AuxInfo	1/0/N:1,2,3,5,4/rA:12cCCCOBrHHHHHHH/rB:;s1s2;s3;s2;s1;s1;s1;s2;s2;s3;s4;/rC:;0,2,0;0,1,0;-1,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;.5,1,0;-1.25,.567,0;
Duplicates	DB03335
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03335.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03335.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03335.sdf