CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08550_p0 (8163)

Formula C₉H₉Cl₂N

MW 202.08

InChIKey WFPUBEDBBOGGIQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.9679

PSA 12.03

MR 55.8037

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.61264

PM7_Total_Energy_ev -1947.08194

PM7_Electronic_Energy_ev -10571.78763

PM7_Dipole_Debye 3.87734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.676

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 204.7

PM7_COSMO_Volue_cubic_ang 215.98

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 9.676

PM7_Energy_Gap_ev 9.048

PM7_Global_Hardness_ev 4.524

PM7_Global_Softness_ev 0.22104332449160036

PM7_Chemical_Potential_ev -5.152

PM7_Electronigativity_ev 5.152

PM7_Back_Donation_Energy_ev -1.131

PM7_Electrophilicity_ev 2.9335879752431477

OPENEYE_Name 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline

SMILES c1cc(c(c2c1CCNC2)Cl)Cl

Canonical_SMILES Clc1ccc2c(c1Cl)CNCC2

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

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

AuxInfo 1/0/N:1,2,7,9,8,3,4,5,6,11,12,10/rA:21nCCCCCCCCCNClClHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;s8s9;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;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;3.9191,1.2491,0;

Duplicates DB08550_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08550_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08550_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08550_p0.sdf

Formula	C₉H₉Cl₂N
MW	202.08
InChIKey	WFPUBEDBBOGGIQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.9679
PSA	12.03
MR	55.8037
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.61264
PM7_Total_Energy_ev	-1947.08194
PM7_Electronic_Energy_ev	-10571.78763
PM7_Dipole_Debye	3.87734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.676
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	204.7
PM7_COSMO_Volue_cubic_ang	215.98
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	9.676
PM7_Energy_Gap_ev	9.048
PM7_Global_Hardness_ev	4.524
PM7_Global_Softness_ev	0.22104332449160036
PM7_Chemical_Potential_ev	-5.152
PM7_Electronigativity_ev	5.152
PM7_Back_Donation_Energy_ev	-1.131
PM7_Electrophilicity_ev	2.9335879752431477
OPENEYE_Name	7,8-dichloro-1,2,3,4-tetrahydroisoquinoline
SMILES	c1cc(c(c2c1CCNC2)Cl)Cl
Canonical_SMILES	Clc1ccc2c(c1Cl)CNCC2
InChI	1/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
InChI_3D	1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
AuxInfo	1/0/N:1,2,7,9,8,3,4,5,6,11,12,10/rA:21nCCCCCCCCCNClClHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;s8s9;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;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;3.9191,1.2491,0;
Duplicates	DB08550_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08550_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08550_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08550_p0.sdf