CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111935_p0 (13044)

Formula C₈H₁₀BrClN₂O

MW 265.54

InChIKey NIJKZBVOCWMXGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.9238

PSA 48.14

MR 55.7604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.61219

PM7_Total_Energy_ev -2273.94356

PM7_Electronic_Energy_ev -12155.63474

PM7_Dipole_Debye 5.4551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 239.88

PM7_COSMO_Volue_cubic_ang 247.89

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -5.298

PM7_Electronigativity_ev 5.298

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 3.2630555684724483

OPENEYE_Name (2~{R})-1-[(5-bromo-6-chloro-3-pyridyl)oxy]propan-2-amine

SMILES c1c(cnc(c1Br)Cl)OCC(C)N

Canonical_SMILES C[C@H](COc1cnc(c(c1)Br)Cl)N

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

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

AuxInfo 1/0/N:6,1,2,7,8,3,4,5,13,12,10,9,11/rA:23cCCCCCCCCNNOClBrHHHHHHHHHH/rB:;d1s2;s1;d4;;;s6s7;d2s5;s8;s3s7;s5;s4;s1;s2;s6;s6;s6;s7;s7;s8;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;-.4793,-2.435,0;-.4805,-1.5689,0;

Duplicates CHEMBL111935_p0;CHEMBL441650_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111935_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111935_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111935_p0.sdf

Formula	C₈H₁₀BrClN₂O
MW	265.54
InChIKey	NIJKZBVOCWMXGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.9238
PSA	48.14
MR	55.7604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.61219
PM7_Total_Energy_ev	-2273.94356
PM7_Electronic_Energy_ev	-12155.63474
PM7_Dipole_Debye	5.4551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	239.88
PM7_COSMO_Volue_cubic_ang	247.89
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-5.298
PM7_Electronigativity_ev	5.298
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	3.2630555684724483
OPENEYE_Name	(2~{R})-1-[(5-bromo-6-chloro-3-pyridyl)oxy]propan-2-amine
SMILES	c1c(cnc(c1Br)Cl)OCC(C)N
Canonical_SMILES	C[C@H](COc1cnc(c(c1)Br)Cl)N
InChI	1/C8H10BrClN2O/c1-5(11)4-13-6-2-7(9)8(10)12-3-6/h2-3,5H,4,11H2,1H3
InChI_3D	1S/C8H10BrClN2O/c1-5(11)4-13-6-2-7(9)8(10)12-3-6/h2-3,5H,4,11H2,1H3/t5-/m1/s1
AuxInfo	1/0/N:6,1,2,7,8,3,4,5,13,12,10,9,11/rA:23cCCCCCCCCNNOClBrHHHHHHHHHH/rB:;d1s2;s1;d4;;;s6s7;d2s5;s8;s3s7;s5;s4;s1;s2;s6;s6;s6;s7;s7;s8;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;-.4793,-2.435,0;-.4805,-1.5689,0;
Duplicates	CHEMBL111935_p0;CHEMBL441650_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111935_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111935_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111935_p0.sdf