CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193374_m3_p7 (106721)

Formula C₁₀H₁₁N₂

MW 159.21

InChIKey RTKXRSRADBUSHY-GNIWNOEUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 0.9767

PSA 40.53

MR 50.6741

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.02377

PM7_Total_Energy_ev -1741.80565

PM7_Electronic_Energy_ev -9951.81087

PM7_Dipole_Debye 11.89785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.594

PM7_LUMO_Energy_ev -4.843

PM7_COSMO_Area_square_ang 192.69

PM7_COSMO_Volue_cubic_ang 199.77

PM7_Electron_Affinity_ev 4.843

PM7_Ionization_Energy_ev 12.594

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -8.7185

PM7_Electronigativity_ev 8.7185

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 9.80676586892014

OPENEYE_Name 8-isoquinolylmethylammonium

SMILES c1cc2ccncc2c(c1)C[NH3+]

Canonical_SMILES [NH3+]Cc1cccc2c1cncc2

InChI 1/C10H10N2/c11-6-9-3-1-2-8-4-5-12-7-10(8)9/h1-5,7H,6,11H2/p+1/fC10H11N2/h11H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,10,6,7,9,8,12,11/F:m/rA:23nCCCCCCCCCCNN+HHHHHHHHHHH/rB:d1;s1;;d4;;s2s4;s6d7;d3s8;s9;s5d6;s10;s1;s2;s3;s4;s5;s6;s10;s10;s12;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;.3707,2.5185,0;1.3707,2.5185,0;1.3707,3.5185,0;.3707,3.5185,0;.8707,4.0185,0;

Duplicates ChEBI193374_m3_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193374_m3_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193374_m3_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193374_m3_p7.sdf

Formula	C₁₀H₁₁N₂
MW	159.21
InChIKey	RTKXRSRADBUSHY-GNIWNOEUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	0.9767
PSA	40.53
MR	50.6741
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.02377
PM7_Total_Energy_ev	-1741.80565
PM7_Electronic_Energy_ev	-9951.81087
PM7_Dipole_Debye	11.89785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.594
PM7_LUMO_Energy_ev	-4.843
PM7_COSMO_Area_square_ang	192.69
PM7_COSMO_Volue_cubic_ang	199.77
PM7_Electron_Affinity_ev	4.843
PM7_Ionization_Energy_ev	12.594
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-8.7185
PM7_Electronigativity_ev	8.7185
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	9.80676586892014
OPENEYE_Name	8-isoquinolylmethylammonium
SMILES	c1cc2ccncc2c(c1)C[NH3+]
Canonical_SMILES	[NH3+]Cc1cccc2c1cncc2
InChI	1/C10H10N2/c11-6-9-3-1-2-8-4-5-12-7-10(8)9/h1-5,7H,6,11H2/p+1/fC10H11N2/h11H/q+1
InChI_3D	1S/C10H10N2/c11-6-9-3-1-2-8-4-5-12-7-10(8)9/h1-5,7H,6,11H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,10,6,7,9,8,12,11/F:m/rA:23nCCCCCCCCCCNN+HHHHHHHHHHH/rB:d1;s1;;d4;;s2s4;s6d7;d3s8;s9;s5d6;s10;s1;s2;s3;s4;s5;s6;s10;s10;s12;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;.3707,2.5185,0;1.3707,2.5185,0;1.3707,3.5185,0;.3707,3.5185,0;.8707,4.0185,0;
Duplicates	ChEBI193374_m3_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193374_m3_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193374_m3_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193374_m3_p7.sdf