CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36426_p0 (11825)

Formula C₁₁H₈N₂

MW 168.2

InChIKey AAQTWLBJPNLKHT-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

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 1.87

logP 2.7161

PSA 28.68

MR 53.5997

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.01143

PM7_Total_Energy_ev -1831.04825

PM7_Electronic_Energy_ev -10453.31883

PM7_Dipole_Debye 3.28184

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.911

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 189.16

PM7_COSMO_Volue_cubic_ang 196.46

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 7.911

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -4.2685

PM7_Electronigativity_ev 4.2685

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 2.5010421757035

OPENEYE_Name 1~{H}-perimidine

SMILES c1cc2cccc3c2c(c1)N=CN3

Canonical_SMILES c1cc2cccc3c2c(c1)nc[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)/f/h12H

InChI_3D 1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)

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:2,1,4,3,6,5,11,7,10,9,8,13,12/rA:21nCCCCCCCCCCCNNHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;s9d11;s10s11;s1;s2;s3;s4;s5;s6;s11;s13;/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;

Duplicates ChEBI36426_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36426_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36426_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36426_p0.sdf

Formula	C₁₁H₈N₂
MW	168.2
InChIKey	AAQTWLBJPNLKHT-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
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	1.87
logP	2.7161
PSA	28.68
MR	53.5997
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.01143
PM7_Total_Energy_ev	-1831.04825
PM7_Electronic_Energy_ev	-10453.31883
PM7_Dipole_Debye	3.28184
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.911
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	189.16
PM7_COSMO_Volue_cubic_ang	196.46
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	7.911
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-4.2685
PM7_Electronigativity_ev	4.2685
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	2.5010421757035
OPENEYE_Name	1~{H}-perimidine
SMILES	c1cc2cccc3c2c(c1)N=CN3
Canonical_SMILES	c1cc2cccc3c2c(c1)nc[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)/f/h12H
InChI_3D	1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)
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:2,1,4,3,6,5,11,7,10,9,8,13,12/rA:21nCCCCCCCCCCCNNHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;s9d11;s10s11;s1;s2;s3;s4;s5;s6;s11;s13;/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;
Duplicates	ChEBI36426_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36426_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36426_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36426_p0.sdf