CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183766 (98553)

Formula C₁₂H₉N₅

MW 223.24

InChIKey WOFXUCJTFGKKIF-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.9287

PSA 67.35

MR 62.8447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.77028

PM7_Total_Energy_ev -2524.46058

PM7_Electronic_Energy_ev -15235.15575

PM7_Dipole_Debye 6.45268

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.802

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 246.72

PM7_COSMO_Volue_cubic_ang 255.33

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 9.802

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -5.498

PM7_Electronigativity_ev 5.498

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 3.511617565055762

OPENEYE_Name 2-[3-(4-pyridyl)-1~{H}-1,2,4-triazol-5-yl]pyridine

SMILES c1ccnc(c1)c2nc(n[nH]2)c3ccncc3

Canonical_SMILES n1ccc(cc1)c1n[nH]c(n1)c1ccccn1

InChI 1/C12H9N5/c1-2-6-14-10(3-1)12-15-11(16-17-12)9-4-7-13-8-5-9/h1-8H,(H,15,16,17)/f/h17H

InChI_3D 1S/C12H9N5/c1-2-6-14-10(3-1)12-15-11(16-17-12)9-4-7-13-8-5-9/h1-8H,(H,15,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(4,5)(7,8)/F:m/E:m/rA:26nCCCCCCCCCCCCNNNNNHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s9;s10;s7d8;d6s10;s11d12;d11;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;4.9018,3.029,0;4.7126,1.3043,0;-.8675,1.5027,0;5.9011,2.9193,0;5.7118,1.1947,0;4.3127,2.2209,0;.8675,1.5027,0;3.3187,2.33,0;1.735,2.0001,0;6.3111,2.0016,0;0,2.0104,0;2.646,1.588,0;2.8229,3.2002,0;1.8395,2.9951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.6999,3.4864,0;4.4163,.9016,0;-1.3012,1.7514,0;6.1956,3.3234,0;5.9117,.7364,0;1.4685,3.3303,0;

Duplicates ChEBI183766

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183766.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183766.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183766.sdf

Formula	C₁₂H₉N₅
MW	223.24
InChIKey	WOFXUCJTFGKKIF-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.9287
PSA	67.35
MR	62.8447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.77028
PM7_Total_Energy_ev	-2524.46058
PM7_Electronic_Energy_ev	-15235.15575
PM7_Dipole_Debye	6.45268
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.802
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	246.72
PM7_COSMO_Volue_cubic_ang	255.33
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	9.802
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-5.498
PM7_Electronigativity_ev	5.498
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	3.511617565055762
OPENEYE_Name	2-[3-(4-pyridyl)-1~{H}-1,2,4-triazol-5-yl]pyridine
SMILES	c1ccnc(c1)c2nc(n[nH]2)c3ccncc3
Canonical_SMILES	n1ccc(cc1)c1n[nH]c(n1)c1ccccn1
InChI	1/C12H9N5/c1-2-6-14-10(3-1)12-15-11(16-17-12)9-4-7-13-8-5-9/h1-8H,(H,15,16,17)/f/h17H
InChI_3D	1S/C12H9N5/c1-2-6-14-10(3-1)12-15-11(16-17-12)9-4-7-13-8-5-9/h1-8H,(H,15,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(4,5)(7,8)/F:m/E:m/rA:26nCCCCCCCCCCCCNNNNNHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s9;s10;s7d8;d6s10;s11d12;d11;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;4.9018,3.029,0;4.7126,1.3043,0;-.8675,1.5027,0;5.9011,2.9193,0;5.7118,1.1947,0;4.3127,2.2209,0;.8675,1.5027,0;3.3187,2.33,0;1.735,2.0001,0;6.3111,2.0016,0;0,2.0104,0;2.646,1.588,0;2.8229,3.2002,0;1.8395,2.9951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.6999,3.4864,0;4.4163,.9016,0;-1.3012,1.7514,0;6.1956,3.3234,0;5.9117,.7364,0;1.4685,3.3303,0;
Duplicates	ChEBI183766
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183766.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183766.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183766.sdf