CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04637 (4951)

Formula C₆H₁₃BrO

MW 181.07

InChIKey FCMCSZXRVWDVAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 8

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 2.1

logP 1.934

PSA 20.23

MR 39.9878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.47345

PM7_Total_Energy_ev -1430.84534

PM7_Electronic_Energy_ev -6510.6812

PM7_Dipole_Debye 1.67422

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.175

PM7_LUMO_Energy_ev 0.562

PM7_COSMO_Area_square_ang 193.38

PM7_COSMO_Volue_cubic_ang 187.09

PM7_Electron_Affinity_ev -0.562

PM7_Ionization_Energy_ev 10.175

PM7_Energy_Gap_ev 10.737

PM7_Global_Hardness_ev 5.3685

PM7_Global_Softness_ev 0.18627177051317872

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.342125

PM7_Electrophilicity_ev 2.1516664105429824

OPENEYE_Name 6-bromohexan-1-ol

SMILES C(CCCBr)CCO

Canonical_SMILES OCCCCCCBr

InChI 1/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2

InChI_3D 1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2

AuxInfo 1/0/N:2,1,4,3,6,5,8,7/rA:21nCCCCCCOBrHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3.25,-.433,0;

Duplicates DB04637

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04637.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04637.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04637.sdf

Formula	C₆H₁₃BrO
MW	181.07
InChIKey	FCMCSZXRVWDVAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	8
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	2.1
logP	1.934
PSA	20.23
MR	39.9878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.47345
PM7_Total_Energy_ev	-1430.84534
PM7_Electronic_Energy_ev	-6510.6812
PM7_Dipole_Debye	1.67422
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.175
PM7_LUMO_Energy_ev	0.562
PM7_COSMO_Area_square_ang	193.38
PM7_COSMO_Volue_cubic_ang	187.09
PM7_Electron_Affinity_ev	-0.562
PM7_Ionization_Energy_ev	10.175
PM7_Energy_Gap_ev	10.737
PM7_Global_Hardness_ev	5.3685
PM7_Global_Softness_ev	0.18627177051317872
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.342125
PM7_Electrophilicity_ev	2.1516664105429824
OPENEYE_Name	6-bromohexan-1-ol
SMILES	C(CCCBr)CCO
Canonical_SMILES	OCCCCCCBr
InChI	1/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2
InChI_3D	1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2
AuxInfo	1/0/N:2,1,4,3,6,5,8,7/rA:21nCCCCCCOBrHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3.25,-.433,0;
Duplicates	DB04637
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04637.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04637.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04637.sdf