CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03824_p0 (4114)

Formula C₉H₁₀IN

MW 259.09

InChIKey FFCFXJXBXUOFIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

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 2.54

logP 2.2657

PSA 12.03

MR 58.5007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.49207

PM7_Total_Energy_ev -1649.74387

PM7_Electronic_Energy_ev -8885.52642

PM7_Dipole_Debye 3.51895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -0.141

PM7_COSMO_Area_square_ang 203.33

PM7_COSMO_Volue_cubic_ang 210.57

PM7_Electron_Affinity_ev 0.141

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -4.4085

PM7_Electronigativity_ev 4.4085

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 2.2770793497363795

OPENEYE_Name 7-iodo-1,2,3,4-tetrahydroisoquinoline

SMILES c1cc(cc2c1CCNC2)I

Canonical_SMILES Ic1ccc2c(c1)CNCC2

InChI 1/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2

InChI_3D 1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2

AuxInfo 1/0/N:1,2,7,9,3,8,4,5,6,11,10/rA:21nCCCCCCCCCNIHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;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 DB03824_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03824_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03824_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03824_p0.sdf

Formula	C₉H₁₀IN
MW	259.09
InChIKey	FFCFXJXBXUOFIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
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	2.54
logP	2.2657
PSA	12.03
MR	58.5007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.49207
PM7_Total_Energy_ev	-1649.74387
PM7_Electronic_Energy_ev	-8885.52642
PM7_Dipole_Debye	3.51895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-0.141
PM7_COSMO_Area_square_ang	203.33
PM7_COSMO_Volue_cubic_ang	210.57
PM7_Electron_Affinity_ev	0.141
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-4.4085
PM7_Electronigativity_ev	4.4085
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	2.2770793497363795
OPENEYE_Name	7-iodo-1,2,3,4-tetrahydroisoquinoline
SMILES	c1cc(cc2c1CCNC2)I
Canonical_SMILES	Ic1ccc2c(c1)CNCC2
InChI	1/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
InChI_3D	1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
AuxInfo	1/0/N:1,2,7,9,3,8,4,5,6,11,10/rA:21nCCCCCCCCCNIHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;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	DB03824_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03824_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03824_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03824_p0.sdf