CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193374_m3_p0 (106720)

Formula C₁₀H₁₀N₂

MW 158.2

InChIKey RTKXRSRADBUSHY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.3938

PSA 38.91

MR 49.4164

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.62296

PM7_Total_Energy_ev -1735.04999

PM7_Electronic_Energy_ev -9710.20697

PM7_Dipole_Debye 3.82722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 190.63

PM7_COSMO_Volue_cubic_ang 198.49

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 3.40396875

OPENEYE_Name 8-isoquinolylmethanamine

SMILES c1cc2ccncc2c(c1)CN

Canonical_SMILES NCc1cccc2c1cncc2

InChI 1/C10H10N2/c11-6-9-3-1-2-8-4-5-12-7-10(8)9/h1-5,7H,6,11H2

InChI_3D 1S/C10H10N2/c11-6-9-3-1-2-8-4-5-12-7-10(8)9/h1-5,7H,6,11H2

AuxInfo 1/0/N:1,2,3,4,5,10,6,7,9,8,12,11/rA:22nCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;;d4;;s2s4;s6d7;d3s8;s9;s5d6;s10;s1;s2;s3;s4;s5;s6;s10;s10;s12;s12;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,2.5185,0;3.4848,1.0014,0;.8707,3.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;1.3707,2.5185,0;.3707,2.5185,0;1.3037,3.7685,0;.4377,3.7685,0;

Duplicates ChEBI193374_m3_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193374_m3_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193374_m3_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193374_m3_p0.sdf

Formula	C₁₀H₁₀N₂
MW	158.2
InChIKey	RTKXRSRADBUSHY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.3938
PSA	38.91
MR	49.4164
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.62296
PM7_Total_Energy_ev	-1735.04999
PM7_Electronic_Energy_ev	-9710.20697
PM7_Dipole_Debye	3.82722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	190.63
PM7_COSMO_Volue_cubic_ang	198.49
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	3.40396875
OPENEYE_Name	8-isoquinolylmethanamine
SMILES	c1cc2ccncc2c(c1)CN
Canonical_SMILES	NCc1cccc2c1cncc2
InChI	1/C10H10N2/c11-6-9-3-1-2-8-4-5-12-7-10(8)9/h1-5,7H,6,11H2
InChI_3D	1S/C10H10N2/c11-6-9-3-1-2-8-4-5-12-7-10(8)9/h1-5,7H,6,11H2
AuxInfo	1/0/N:1,2,3,4,5,10,6,7,9,8,12,11/rA:22nCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;;d4;;s2s4;s6d7;d3s8;s9;s5d6;s10;s1;s2;s3;s4;s5;s6;s10;s10;s12;s12;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,2.5185,0;3.4848,1.0014,0;.8707,3.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;1.3707,2.5185,0;.3707,2.5185,0;1.3037,3.7685,0;.4377,3.7685,0;
Duplicates	ChEBI193374_m3_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193374_m3_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193374_m3_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193374_m3_p0.sdf