CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03824_p7 (4115)

Formula C₉H₁₁IN

MW 260.1

InChIKey FFCFXJXBXUOFIU-WJHCVWQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 11

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 2.54

logP 2.4799

PSA 16.61

MR 59.4634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.2788

PM7_Total_Energy_ev -1656.74392

PM7_Electronic_Energy_ev -9150.31084

PM7_Dipole_Debye 19.70597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.366

PM7_LUMO_Energy_ev -3.999

PM7_COSMO_Area_square_ang 205.17

PM7_COSMO_Volue_cubic_ang 212.99

PM7_Electron_Affinity_ev 3.999

PM7_Ionization_Energy_ev 11.366

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -7.6825

PM7_Electronigativity_ev 7.6825

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 8.011511639744809

OPENEYE_Name 7-iodo-1,2,3,4-tetrahydroisoquinolin-2-ium

SMILES c1cc(cc2c1CC[NH2+]C2)I

Canonical_SMILES Ic1ccc2c(c1)C[NH2+]CC2

InChI 1/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2/p+1/fC9H11IN/h11H/q+1

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

AuxInfo 1/1/N:1,2,7,9,3,8,4,5,6,11,10/F:m/rA:22nCCCCCCCCCN+IHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;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;3.6585,1.4703,0;3.9768,.9121,0;

Duplicates DB03824_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03824_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03824_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03824_p7.sdf

Formula	C₉H₁₁IN
MW	260.1
InChIKey	FFCFXJXBXUOFIU-WJHCVWQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	11
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	2.54
logP	2.4799
PSA	16.61
MR	59.4634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.2788
PM7_Total_Energy_ev	-1656.74392
PM7_Electronic_Energy_ev	-9150.31084
PM7_Dipole_Debye	19.70597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.366
PM7_LUMO_Energy_ev	-3.999
PM7_COSMO_Area_square_ang	205.17
PM7_COSMO_Volue_cubic_ang	212.99
PM7_Electron_Affinity_ev	3.999
PM7_Ionization_Energy_ev	11.366
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-7.6825
PM7_Electronigativity_ev	7.6825
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	8.011511639744809
OPENEYE_Name	7-iodo-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES	c1cc(cc2c1CC[NH2+]C2)I
Canonical_SMILES	Ic1ccc2c(c1)C[NH2+]CC2
InChI	1/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2/p+1/fC9H11IN/h11H/q+1
InChI_3D	1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2/p+1
AuxInfo	1/1/N:1,2,7,9,3,8,4,5,6,11,10/F:m/rA:22nCCCCCCCCCN+IHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;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;3.6585,1.4703,0;3.9768,.9121,0;
Duplicates	DB03824_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03824_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03824_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03824_p7.sdf