CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111935_p7 (13045)

Formula C₈H₁₁BrClN₂O

MW 266.54

InChIKey NIJKZBVOCWMXGX-LTYMFIIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 1.5067

PSA 49.76

MR 57.0181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.30661

PM7_Total_Energy_ev -2280.41892

PM7_Electronic_Energy_ev -12412.39154

PM7_Dipole_Debye 28.7607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.989

PM7_LUMO_Energy_ev -4.383

PM7_COSMO_Area_square_ang 242.37

PM7_COSMO_Volue_cubic_ang 251.06

PM7_Electron_Affinity_ev 4.383

PM7_Ionization_Energy_ev 11.989

PM7_Energy_Gap_ev 7.606

PM7_Global_Hardness_ev 3.803

PM7_Global_Softness_ev 0.2629503023928478

PM7_Chemical_Potential_ev -8.186

PM7_Electronigativity_ev 8.186

PM7_Back_Donation_Energy_ev -0.95075

PM7_Electrophilicity_ev 8.810228240862477

OPENEYE_Name [(1~{R})-2-[(5-bromo-6-chloro-3-pyridyl)oxy]-1-methyl-ethyl]ammonium

SMILES c1c(cnc(c1Br)Cl)OCC(C)[NH3+]

Canonical_SMILES Clc1ncc(cc1Br)OC[C@H]([NH3+])C

InChI 1/C8H10BrClN2O/c1-5(11)4-13-6-2-7(9)8(10)12-3-6/h2-3,5H,4,11H2,1H3/p+1/fC8H11BrClN2O/h11H/q+1

InChI_3D 1S/C8H10BrClN2O/c1-5(11)4-13-6-2-7(9)8(10)12-3-6/h2-3,5H,4,11H2,1H3/p+1/t5-/m1/s1

AuxInfo 1/1/N:6,1,2,7,8,3,4,5,13,12,10,9,11/F:m/rA:24cCCCCCCCCNN+OClBrHHHHHHHHHHH/rB:;d1s2;s1;d4;;;s6s7;d2s5;s8;s3s7;s5;s4;s1;s2;s6;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7284,-3.0038,0;-1.7313,-1.0038,0;-1.7299,-2.0038,0;0,2.0104,0;-.7299,-2.0023,0;-1.7328,-.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;-1.2284,-3.003,0;-2.2284,-3.0045,0;-1.7277,-3.5038,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;-2.2299,-2.0045,0;-.7292,-2.5023,0;-.7306,-1.5023,0;-.2299,-2.0016,0;

Duplicates CHEMBL111935_p7;CHEMBL441650_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111935_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111935_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111935_p7.sdf

Formula	C₈H₁₁BrClN₂O
MW	266.54
InChIKey	NIJKZBVOCWMXGX-LTYMFIIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	1.5067
PSA	49.76
MR	57.0181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.30661
PM7_Total_Energy_ev	-2280.41892
PM7_Electronic_Energy_ev	-12412.39154
PM7_Dipole_Debye	28.7607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.989
PM7_LUMO_Energy_ev	-4.383
PM7_COSMO_Area_square_ang	242.37
PM7_COSMO_Volue_cubic_ang	251.06
PM7_Electron_Affinity_ev	4.383
PM7_Ionization_Energy_ev	11.989
PM7_Energy_Gap_ev	7.606
PM7_Global_Hardness_ev	3.803
PM7_Global_Softness_ev	0.2629503023928478
PM7_Chemical_Potential_ev	-8.186
PM7_Electronigativity_ev	8.186
PM7_Back_Donation_Energy_ev	-0.95075
PM7_Electrophilicity_ev	8.810228240862477
OPENEYE_Name	[(1~{R})-2-[(5-bromo-6-chloro-3-pyridyl)oxy]-1-methyl-ethyl]ammonium
SMILES	c1c(cnc(c1Br)Cl)OCC(C)[NH3+]
Canonical_SMILES	Clc1ncc(cc1Br)OC[C@H]([NH3+])C
InChI	1/C8H10BrClN2O/c1-5(11)4-13-6-2-7(9)8(10)12-3-6/h2-3,5H,4,11H2,1H3/p+1/fC8H11BrClN2O/h11H/q+1
InChI_3D	1S/C8H10BrClN2O/c1-5(11)4-13-6-2-7(9)8(10)12-3-6/h2-3,5H,4,11H2,1H3/p+1/t5-/m1/s1
AuxInfo	1/1/N:6,1,2,7,8,3,4,5,13,12,10,9,11/F:m/rA:24cCCCCCCCCNN+OClBrHHHHHHHHHHH/rB:;d1s2;s1;d4;;;s6s7;d2s5;s8;s3s7;s5;s4;s1;s2;s6;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7284,-3.0038,0;-1.7313,-1.0038,0;-1.7299,-2.0038,0;0,2.0104,0;-.7299,-2.0023,0;-1.7328,-.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;-1.2284,-3.003,0;-2.2284,-3.0045,0;-1.7277,-3.5038,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;-2.2299,-2.0045,0;-.7292,-2.5023,0;-.7306,-1.5023,0;-.2299,-2.0016,0;
Duplicates	CHEMBL111935_p7;CHEMBL441650_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111935_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111935_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111935_p7.sdf