CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188647 (102956)

Formula C₁₀H₂₁BrO

MW 237.18

InChIKey LGZMUUBPTDRQQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 12

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 4.08

logP 3.4944

PSA 20.23

MR 59.2158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.50666

PM7_Total_Energy_ev -2030.69064

PM7_Electronic_Energy_ev -11386.8123

PM7_Dipole_Debye 1.67966

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.139

PM7_LUMO_Energy_ev 0.601

PM7_COSMO_Area_square_ang 273.53

PM7_COSMO_Volue_cubic_ang 275.75

PM7_Electron_Affinity_ev -0.601

PM7_Ionization_Energy_ev 10.139

PM7_Energy_Gap_ev 10.74

PM7_Global_Hardness_ev 5.37

PM7_Global_Softness_ev 0.186219739292365

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -1.3425

PM7_Electrophilicity_ev 2.1176313780260707

OPENEYE_Name 10-bromodecan-1-ol

SMILES C(CCCCCBr)CCCCO

Canonical_SMILES OCCCCCCCCCCBr

InChI 1/C10H21BrO/c11-9-7-5-3-1-2-4-6-8-10-12/h12H,1-10H2

InChI_3D 1S/C10H21BrO/c11-9-7-5-3-1-2-4-6-8-10-12/h12H,1-10H2

AuxInfo 1/0/N:2,1,4,3,6,5,8,7,10,9,12,11/rA:33nCCCCCCCCCCOBrHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;-5,0,0;6,0,0;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,-.5,0;-3,.5,0;4,-.5,0;4,.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-5.25,-.433,0;

Duplicates ChEBI188647

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188647.sdf

Formula	C₁₀H₂₁BrO
MW	237.18
InChIKey	LGZMUUBPTDRQQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	12
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	4.08
logP	3.4944
PSA	20.23
MR	59.2158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.50666
PM7_Total_Energy_ev	-2030.69064
PM7_Electronic_Energy_ev	-11386.8123
PM7_Dipole_Debye	1.67966
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.139
PM7_LUMO_Energy_ev	0.601
PM7_COSMO_Area_square_ang	273.53
PM7_COSMO_Volue_cubic_ang	275.75
PM7_Electron_Affinity_ev	-0.601
PM7_Ionization_Energy_ev	10.139
PM7_Energy_Gap_ev	10.74
PM7_Global_Hardness_ev	5.37
PM7_Global_Softness_ev	0.186219739292365
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-1.3425
PM7_Electrophilicity_ev	2.1176313780260707
OPENEYE_Name	10-bromodecan-1-ol
SMILES	C(CCCCCBr)CCCCO
Canonical_SMILES	OCCCCCCCCCCBr
InChI	1/C10H21BrO/c11-9-7-5-3-1-2-4-6-8-10-12/h12H,1-10H2
InChI_3D	1S/C10H21BrO/c11-9-7-5-3-1-2-4-6-8-10-12/h12H,1-10H2
AuxInfo	1/0/N:2,1,4,3,6,5,8,7,10,9,12,11/rA:33nCCCCCCCCCCOBrHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;-5,0,0;6,0,0;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,-.5,0;-3,.5,0;4,-.5,0;4,.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-5.25,-.433,0;
Duplicates	ChEBI188647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188647.sdf