CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111762 (12843)

Formula C₁₀H₁₃Br

MW 213.12

InChIKey FPWGIABDOFXETH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 3.5739

PSA 0

MR 53.688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.24171

PM7_Total_Energy_ev -1626.57495

PM7_Electronic_Energy_ev -9211.76694

PM7_Dipole_Debye 1.39655

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 208.21

PM7_COSMO_Volue_cubic_ang 222.21

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 9.267

PM7_Global_Hardness_ev 4.6335

PM7_Global_Softness_ev 0.21581957483543757

PM7_Chemical_Potential_ev -4.6765

PM7_Electronigativity_ev 4.6765

PM7_Back_Donation_Energy_ev -1.158375

PM7_Electrophilicity_ev 2.3599495251969356

OPENEYE_Name 2-bromo-1,3-diethyl-benzene

SMILES c1cc(c(c(c1)CC)Br)CC

Canonical_SMILES CCc1cccc(c1Br)CC

InChI 1/C10H13Br/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4H2,1-2H3

InChI_3D 1S/C10H13Br/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11/E:(1,2)(3,4)(6,7)(8,9)/rA:24nCCCCCCCCCCBrHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4s7;s5s8;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;

Duplicates CHEMBL111762

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111762.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111762.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111762.sdf

Formula	C₁₀H₁₃Br
MW	213.12
InChIKey	FPWGIABDOFXETH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	3.5739
PSA	0
MR	53.688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.24171
PM7_Total_Energy_ev	-1626.57495
PM7_Electronic_Energy_ev	-9211.76694
PM7_Dipole_Debye	1.39655
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	208.21
PM7_COSMO_Volue_cubic_ang	222.21
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	9.267
PM7_Global_Hardness_ev	4.6335
PM7_Global_Softness_ev	0.21581957483543757
PM7_Chemical_Potential_ev	-4.6765
PM7_Electronigativity_ev	4.6765
PM7_Back_Donation_Energy_ev	-1.158375
PM7_Electrophilicity_ev	2.3599495251969356
OPENEYE_Name	2-bromo-1,3-diethyl-benzene
SMILES	c1cc(c(c(c1)CC)Br)CC
Canonical_SMILES	CCc1cccc(c1Br)CC
InChI	1/C10H13Br/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4H2,1-2H3
InChI_3D	1S/C10H13Br/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11/E:(1,2)(3,4)(6,7)(8,9)/rA:24nCCCCCCCCCCBrHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4s7;s5s8;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;
Duplicates	CHEMBL111762
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111762.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111762.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111762.sdf