CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04592 (4901)

Formula C₄H₇BrO

MW 151

InChIKey RTKMFQOHBDVEBC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

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 1.09

logP 1.2774

PSA 20.23

MR 29.8998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.97546

PM7_Total_Energy_ev -1103.07232

PM7_Electronic_Energy_ev -4123.7252

PM7_Dipole_Debye 1.77455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev 0.498

PM7_COSMO_Area_square_ang 143.1

PM7_COSMO_Volue_cubic_ang 136.09

PM7_Electron_Affinity_ev -0.498

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 10.208

PM7_Global_Hardness_ev 5.104

PM7_Global_Softness_ev 0.19592476489028213

PM7_Chemical_Potential_ev -4.606

PM7_Electronigativity_ev 4.606

PM7_Back_Donation_Energy_ev -1.276

PM7_Electrophilicity_ev 2.0782950626959247

OPENEYE_Name 3-bromobut-3-en-1-ol

SMILES C=C(CCO)Br

Canonical_SMILES OCCC(=C)Br

InChI 1/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2

InChI_3D 1S/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2

AuxInfo 1/0/N:1,3,4,2,6,5/rA:13nCCCCOBrHHHHHHH/rB:d1;s2;s3;s4;s2;s1;s1;s3;s3;s4;s4;s5;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;1.067,1.116,0;1.933,.616,0;1.567,1.9821,0;2.433,1.4821,0;2.25,3.0311,0;

Duplicates DB04592

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04592.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04592.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04592.sdf

Formula	C₄H₇BrO
MW	151
InChIKey	RTKMFQOHBDVEBC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
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	1.09
logP	1.2774
PSA	20.23
MR	29.8998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.97546
PM7_Total_Energy_ev	-1103.07232
PM7_Electronic_Energy_ev	-4123.7252
PM7_Dipole_Debye	1.77455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	0.498
PM7_COSMO_Area_square_ang	143.1
PM7_COSMO_Volue_cubic_ang	136.09
PM7_Electron_Affinity_ev	-0.498
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	10.208
PM7_Global_Hardness_ev	5.104
PM7_Global_Softness_ev	0.19592476489028213
PM7_Chemical_Potential_ev	-4.606
PM7_Electronigativity_ev	4.606
PM7_Back_Donation_Energy_ev	-1.276
PM7_Electrophilicity_ev	2.0782950626959247
OPENEYE_Name	3-bromobut-3-en-1-ol
SMILES	C=C(CCO)Br
Canonical_SMILES	OCCC(=C)Br
InChI	1/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2
InChI_3D	1S/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2
AuxInfo	1/0/N:1,3,4,2,6,5/rA:13nCCCCOBrHHHHHHH/rB:d1;s2;s3;s4;s2;s1;s1;s3;s3;s4;s4;s5;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;1.067,1.116,0;1.933,.616,0;1.567,1.9821,0;2.433,1.4821,0;2.25,3.0311,0;
Duplicates	DB04592
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04592.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04592.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04592.sdf