CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36426_p7 (11826)

Formula C₁₁H₉N₂

MW 169.21

InChIKey AAQTWLBJPNLKHT-TYMSTDOUNA-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 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.9303

PSA 31.58

MR 54.5624

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.53533

PM7_Total_Energy_ev -1837.75451

PM7_Electronic_Energy_ev -10773.64828

PM7_Dipole_Debye 6.93699

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.03

PM7_LUMO_Energy_ev -5.309

PM7_COSMO_Area_square_ang 190.42

PM7_COSMO_Volue_cubic_ang 198.09

PM7_Electron_Affinity_ev 5.309

PM7_Ionization_Energy_ev 12.03

PM7_Energy_Gap_ev 6.721

PM7_Global_Hardness_ev 3.3605

PM7_Global_Softness_ev 0.29757476565987206

PM7_Chemical_Potential_ev -8.6695

PM7_Electronigativity_ev 8.6695

PM7_Back_Donation_Energy_ev -0.840125

PM7_Electrophilicity_ev 11.182893951792888

OPENEYE_Name 1~{H}-perimidin-3-ium

SMILES c1cc2cccc3c2c(c1)[NH+]=CN3

Canonical_SMILES c1cc2cccc3c2c(c1)[nH]c[nH]3

InChI 1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)/p+1/fC11H9N2/h12-13H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,11,7,9,10,8,12,13/E:(1,2)(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:22nCCCCCCCCCCCN+NHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;s9d11;s10s11;s1;s2;s3;s4;s5;s6;s11;s13;s12;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;1.7576,3.0193,0;.8761,2.5245,0;2.6262,2.5061,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;1.7631,3.5193,0;3.0621,2.7511,0;.4453,2.7783,0;

Duplicates ChEBI36426_p7;ChEBI36428_t1;ChEBI36429_s0_p0_t1;ChEBI36429_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36426_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36426_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36426_p7.sdf

Formula	C₁₁H₉N₂
MW	169.21
InChIKey	AAQTWLBJPNLKHT-TYMSTDOUNA-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	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.9303
PSA	31.58
MR	54.5624
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.53533
PM7_Total_Energy_ev	-1837.75451
PM7_Electronic_Energy_ev	-10773.64828
PM7_Dipole_Debye	6.93699
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.03
PM7_LUMO_Energy_ev	-5.309
PM7_COSMO_Area_square_ang	190.42
PM7_COSMO_Volue_cubic_ang	198.09
PM7_Electron_Affinity_ev	5.309
PM7_Ionization_Energy_ev	12.03
PM7_Energy_Gap_ev	6.721
PM7_Global_Hardness_ev	3.3605
PM7_Global_Softness_ev	0.29757476565987206
PM7_Chemical_Potential_ev	-8.6695
PM7_Electronigativity_ev	8.6695
PM7_Back_Donation_Energy_ev	-0.840125
PM7_Electrophilicity_ev	11.182893951792888
OPENEYE_Name	1~{H}-perimidin-3-ium
SMILES	c1cc2cccc3c2c(c1)[NH+]=CN3
Canonical_SMILES	c1cc2cccc3c2c(c1)[nH]c[nH]3
InChI	1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)/p+1/fC11H9N2/h12-13H/q+1
InChI_3D	1S/C11H9N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,12-13H
AuxInfo	1/1/N:1,2,3,4,5,6,11,7,9,10,8,12,13/E:(1,2)(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:22nCCCCCCCCCCCN+NHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;s9d11;s10s11;s1;s2;s3;s4;s5;s6;s11;s13;s12;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;1.7576,3.0193,0;.8761,2.5245,0;2.6262,2.5061,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;1.7631,3.5193,0;3.0621,2.7511,0;.4453,2.7783,0;
Duplicates	ChEBI36426_p7;ChEBI36428_t1;ChEBI36429_s0_p0_t1;ChEBI36429_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36426_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36426_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36426_p7.sdf