CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36429_s0_p7_t0 (11830)

Formula C₁₁H₉N₂

MW 169.21

InChIKey PQHUBOXHFILTPO-INWUBUQGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 1.1208

PSA 36.21

MR 61.7377

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.041

PM7_Total_Energy_ev -1836.0425

PM7_Electronic_Energy_ev -10731.98794

PM7_Dipole_Debye 4.36557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.788

PM7_LUMO_Energy_ev -6.218

PM7_COSMO_Area_square_ang 190.96

PM7_COSMO_Volue_cubic_ang 200.85

PM7_Electron_Affinity_ev 6.218

PM7_Ionization_Energy_ev 12.788

PM7_Energy_Gap_ev 6.57

PM7_Global_Hardness_ev 3.285

PM7_Global_Softness_ev 0.30441400304414

PM7_Chemical_Potential_ev -9.503

PM7_Electronigativity_ev 9.503

PM7_Back_Donation_Energy_ev -0.82125

PM7_Electrophilicity_ev 13.745359056316591

OPENEYE_Name (9~{b}~{R})-9~{b}~{H}-perimidin-1-ium

SMILES C1=CC2=CC=CC3=NC=[NH+]C(=C1)C23

Canonical_SMILES C1=CC2=CC=CC3=NC=[NH]C(=C1)[C@@H]23

InChI 1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11H/p+1/fC11H9N2/h12H/q+1

InChI_3D 1S/C11H9N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11-12H/t11-/m1/s1

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(9,10)(12,13)/F:m/rA:22cCCCCCCCCCCCN+NHHHHHHHHH/rB:;d1;d2;s2;s1;;s3d5;d6;s4;s8s9s10;d7s9;s7d10;s1;s2;s3;s4;s5;s6;s7;s11;s12;/rC:;3.4805,-.0074,0;.8707,-.4993,0;3.4848,1.0014,0;2.6039,-.5053,0;0,1.0089,0;1.7576,3.0193,0;1.7371,0,0;.8707,1.5185,0;2.6132,1.498,0;1.7393,1.0052,0;.8761,2.5245,0;2.6262,2.5061,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;3.9176,1.2517,0;2.6011,-1.0053,0;-.4338,1.2576,0;1.7631,3.5193,0;1.3048,.7579,0;.4453,2.7783,0;

Duplicates ChEBI36429_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36429_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36429_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36429_s0_p7_t0.sdf

Formula	C₁₁H₉N₂
MW	169.21
InChIKey	PQHUBOXHFILTPO-INWUBUQGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	1.1208
PSA	36.21
MR	61.7377
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.041
PM7_Total_Energy_ev	-1836.0425
PM7_Electronic_Energy_ev	-10731.98794
PM7_Dipole_Debye	4.36557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.788
PM7_LUMO_Energy_ev	-6.218
PM7_COSMO_Area_square_ang	190.96
PM7_COSMO_Volue_cubic_ang	200.85
PM7_Electron_Affinity_ev	6.218
PM7_Ionization_Energy_ev	12.788
PM7_Energy_Gap_ev	6.57
PM7_Global_Hardness_ev	3.285
PM7_Global_Softness_ev	0.30441400304414
PM7_Chemical_Potential_ev	-9.503
PM7_Electronigativity_ev	9.503
PM7_Back_Donation_Energy_ev	-0.82125
PM7_Electrophilicity_ev	13.745359056316591
OPENEYE_Name	(9~{b}~{R})-9~{b}~{H}-perimidin-1-ium
SMILES	C1=CC2=CC=CC3=NC=[NH+]C(=C1)C23
Canonical_SMILES	C1=CC2=CC=CC3=NC=[NH]C(=C1)[C@@H]23
InChI	1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11H/p+1/fC11H9N2/h12H/q+1
InChI_3D	1S/C11H9N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11-12H/t11-/m1/s1
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(9,10)(12,13)/F:m/rA:22cCCCCCCCCCCCN+NHHHHHHHHH/rB:;d1;d2;s2;s1;;s3d5;d6;s4;s8s9s10;d7s9;s7d10;s1;s2;s3;s4;s5;s6;s7;s11;s12;/rC:;3.4805,-.0074,0;.8707,-.4993,0;3.4848,1.0014,0;2.6039,-.5053,0;0,1.0089,0;1.7576,3.0193,0;1.7371,0,0;.8707,1.5185,0;2.6132,1.498,0;1.7393,1.0052,0;.8761,2.5245,0;2.6262,2.5061,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;3.9176,1.2517,0;2.6011,-1.0053,0;-.4338,1.2576,0;1.7631,3.5193,0;1.3048,.7579,0;.4453,2.7783,0;
Duplicates	ChEBI36429_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36429_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36429_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36429_s0_p7_t0.sdf