CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110853_p0_t1 (11750)

Formula C₁₃H₁₀N₅

MW 236.26

InChIKey FXWGSHUOBJORNK-FDDOPOEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.55268

PSA 84.05

MR 67.2831

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 289.16222

PM7_Total_Energy_ev -2653.73846

PM7_Electronic_Energy_ev -16365.20411

PM7_Dipole_Debye 4.35664

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.995

PM7_LUMO_Energy_ev -5.159

PM7_COSMO_Area_square_ang 269.15

PM7_COSMO_Volue_cubic_ang 278.24

PM7_Electron_Affinity_ev 5.159

PM7_Ionization_Energy_ev 12.995

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -9.077

PM7_Electronigativity_ev 9.077

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 10.514539178152118

OPENEYE_Name 2-(5-phenyl-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole-5-carbonitrile

SMILES C(#N)c1cnc([nH]1)c2[nH]c(c[nH+]2)c3ccccc3

Canonical_SMILES N#Cc1cnc([nH]1)c1[nH]cc([nH]1)c1ccccc1

InChI 1/C13H9N5/c14-6-10-7-15-12(17-10)13-16-8-11(18-13)9-4-2-1-3-5-9/h1-5,7-8H,(H,15,17)(H,16,18)/p+1/fC13H10N5/h16-18H/q+1

InChI_3D 1S/C13H10N5/c14-6-10-7-15-12(17-10)13-16-8-11(18-13)9-4-2-1-3-5-9/h1-5,7-8,16,18H,(H,15,17)

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,10,9,11,12,13,14,15,18,16,17/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNNNN+HHHHHHHHHH/rB:;d2;s2;s3;d4;;;s1d7;d5s6;d8s10;;s12;t1;s7d12;s9s12;s11s13;s8d13;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;/rC:-1.2577,1.2606,0;6.7476,.3305,0;6.0066,-.3411,0;6.5421,1.3092,0;5.0505,-.0308,0;5.586,1.6194,0;;3.5777,2.2116,0;-.3065,.9519,0;4.8353,.951,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;7.2232,.1762,0;6.1115,-.83,0;6.9141,1.6434,0;4.68,-.3666,0;5.4833,2.1088,0;-.2944,-.4041,0;3.8721,2.6157,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;

Duplicates CHEMBL110853_p0_t1;CHEMBL110853_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p0_t1.sdf

Formula	C₁₃H₁₀N₅
MW	236.26
InChIKey	FXWGSHUOBJORNK-FDDOPOEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.55268
PSA	84.05
MR	67.2831
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	289.16222
PM7_Total_Energy_ev	-2653.73846
PM7_Electronic_Energy_ev	-16365.20411
PM7_Dipole_Debye	4.35664
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.995
PM7_LUMO_Energy_ev	-5.159
PM7_COSMO_Area_square_ang	269.15
PM7_COSMO_Volue_cubic_ang	278.24
PM7_Electron_Affinity_ev	5.159
PM7_Ionization_Energy_ev	12.995
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-9.077
PM7_Electronigativity_ev	9.077
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	10.514539178152118
OPENEYE_Name	2-(5-phenyl-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole-5-carbonitrile
SMILES	C(#N)c1cnc([nH]1)c2[nH]c(c[nH+]2)c3ccccc3
Canonical_SMILES	N#Cc1cnc([nH]1)c1[nH]cc([nH]1)c1ccccc1
InChI	1/C13H9N5/c14-6-10-7-15-12(17-10)13-16-8-11(18-13)9-4-2-1-3-5-9/h1-5,7-8H,(H,15,17)(H,16,18)/p+1/fC13H10N5/h16-18H/q+1
InChI_3D	1S/C13H10N5/c14-6-10-7-15-12(17-10)13-16-8-11(18-13)9-4-2-1-3-5-9/h1-5,7-8,16,18H,(H,15,17)
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,10,9,11,12,13,14,15,18,16,17/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNNNN+HHHHHHHHHH/rB:;d2;s2;s3;d4;;;s1d7;d5s6;d8s10;;s12;t1;s7d12;s9s12;s11s13;s8d13;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;/rC:-1.2577,1.2606,0;6.7476,.3305,0;6.0066,-.3411,0;6.5421,1.3092,0;5.0505,-.0308,0;5.586,1.6194,0;;3.5777,2.2116,0;-.3065,.9519,0;4.8353,.951,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;7.2232,.1762,0;6.1115,-.83,0;6.9141,1.6434,0;4.68,-.3666,0;5.4833,2.1088,0;-.2944,-.4041,0;3.8721,2.6157,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;
Duplicates	CHEMBL110853_p0_t1;CHEMBL110853_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p0_t1.sdf