CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08550_p7 (8164)

Formula C₉H₁₀Cl₂N

MW 203.09

InChIKey WFPUBEDBBOGGIQ-MMYKMLHPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.1821

PSA 16.61

MR 56.7664

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.7687

PM7_Total_Energy_ev -1953.71861

PM7_Electronic_Energy_ev -10835.79217

PM7_Dipole_Debye 14.80366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.906

PM7_LUMO_Energy_ev -4.241

PM7_COSMO_Area_square_ang 206.81

PM7_COSMO_Volue_cubic_ang 217.67

PM7_Electron_Affinity_ev 4.241

PM7_Ionization_Energy_ev 12.906

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -8.5735

PM7_Electronigativity_ev 8.5735

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 8.482966214656665

OPENEYE_Name 7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-2-ium

SMILES c1cc(c(c2c1CC[NH2+]C2)Cl)Cl

Canonical_SMILES Clc1ccc2c(c1Cl)C[NH2+]CC2

InChI 1/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2/p+1/fC9H10Cl2N/h12H/q+1

InChI_3D 1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2/p+1

AuxInfo 1/1/N:1,2,7,9,8,3,4,5,6,11,12,10/F:m/rA:22nCCCCCCCCCN+ClClHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;s8s9;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;/rC:.8707,-.4993,0;;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;-.8675,1.5063,0;.8707,2.5185,0;.8712,-.9993,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;

Duplicates DB08550_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08550_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08550_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08550_p7.sdf

Formula	C₉H₁₀Cl₂N
MW	203.09
InChIKey	WFPUBEDBBOGGIQ-MMYKMLHPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.1821
PSA	16.61
MR	56.7664
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.7687
PM7_Total_Energy_ev	-1953.71861
PM7_Electronic_Energy_ev	-10835.79217
PM7_Dipole_Debye	14.80366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.906
PM7_LUMO_Energy_ev	-4.241
PM7_COSMO_Area_square_ang	206.81
PM7_COSMO_Volue_cubic_ang	217.67
PM7_Electron_Affinity_ev	4.241
PM7_Ionization_Energy_ev	12.906
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-8.5735
PM7_Electronigativity_ev	8.5735
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	8.482966214656665
OPENEYE_Name	7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES	c1cc(c(c2c1CC[NH2+]C2)Cl)Cl
Canonical_SMILES	Clc1ccc2c(c1Cl)C[NH2+]CC2
InChI	1/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2/p+1/fC9H10Cl2N/h12H/q+1
InChI_3D	1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2/p+1
AuxInfo	1/1/N:1,2,7,9,8,3,4,5,6,11,12,10/F:m/rA:22nCCCCCCCCCN+ClClHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;s8s9;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;/rC:.8707,-.4993,0;;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;-.8675,1.5063,0;.8707,2.5185,0;.8712,-.9993,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;
Duplicates	DB08550_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08550_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08550_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08550_p7.sdf