CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109798_p7 (10557)

Formula C₁₄H₁₂N₅

MW 250.28

InChIKey CAXCVPDDYMIABT-DYXHWGBJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 2.40738

PSA 73.19

MR 71.2354

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 287.35586

PM7_Total_Energy_ev -2803.43629

PM7_Electronic_Energy_ev -19368.86129

PM7_Dipole_Debye 3.68393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.175

PM7_LUMO_Energy_ev -5.142

PM7_COSMO_Area_square_ang 267.83

PM7_COSMO_Volue_cubic_ang 304.41

PM7_Electron_Affinity_ev 5.142

PM7_Ionization_Energy_ev 13.175

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -9.1585

PM7_Electronigativity_ev 9.1585

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 10.44169329640234

OPENEYE_Name 2-(1-benzylimidazol-2-yl)-1~{H}-imidazol-3-ium-4-carbonitrile

SMILES C(#N)c1c[nH]c([nH+]1)c2nccn2Cc3ccccc3

Canonical_SMILES N#Cc1c[nH]c([nH]1)c1nccn1Cc1ccccc1

InChI 1/C14H11N5/c15-8-12-9-17-13(18-12)14-16-6-7-19(14)10-11-4-2-1-3-5-11/h1-7,9H,10H2,(H,17,18)/p+1/fC14H12N5/h17-18H/q+1

InChI_3D 1S/C14H12N5/c15-8-12-9-17-13(18-12)14-16-6-7-19(14)10-11-4-2-1-3-5-11/h1-7,9,17-18H,10H2

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,14,11,10,13,12,15,16,18,17,19/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNN+NNHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;s1d9;d5s6;;s12;s11;t1;s7d12;s10d13;s9s13;s8s12s14;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s18;s17;/rC:4.8353,.951,0;.4946,5.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;3.5777,2.2116,0;3.8842,1.2597,0;.4976,3.5426,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;5.7865,.6424,0;1.0014,0,0;3.077,.669,0;2.5763,2.2116,0;.5007,1.5426,0;.4938,6.053,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;3.8721,2.6157,0;.9992,2.5434,0;-.0008,2.5418,0;2.2828,2.6164,0;3.0777,.169,0;

Duplicates CHEMBL109798_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109798_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109798_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109798_p7.sdf

Formula	C₁₄H₁₂N₅
MW	250.28
InChIKey	CAXCVPDDYMIABT-DYXHWGBJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	2.40738
PSA	73.19
MR	71.2354
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	287.35586
PM7_Total_Energy_ev	-2803.43629
PM7_Electronic_Energy_ev	-19368.86129
PM7_Dipole_Debye	3.68393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.175
PM7_LUMO_Energy_ev	-5.142
PM7_COSMO_Area_square_ang	267.83
PM7_COSMO_Volue_cubic_ang	304.41
PM7_Electron_Affinity_ev	5.142
PM7_Ionization_Energy_ev	13.175
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-9.1585
PM7_Electronigativity_ev	9.1585
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	10.44169329640234
OPENEYE_Name	2-(1-benzylimidazol-2-yl)-1~{H}-imidazol-3-ium-4-carbonitrile
SMILES	C(#N)c1c[nH]c([nH+]1)c2nccn2Cc3ccccc3
Canonical_SMILES	N#Cc1c[nH]c([nH]1)c1nccn1Cc1ccccc1
InChI	1/C14H11N5/c15-8-12-9-17-13(18-12)14-16-6-7-19(14)10-11-4-2-1-3-5-11/h1-7,9H,10H2,(H,17,18)/p+1/fC14H12N5/h17-18H/q+1
InChI_3D	1S/C14H12N5/c15-8-12-9-17-13(18-12)14-16-6-7-19(14)10-11-4-2-1-3-5-11/h1-7,9,17-18H,10H2
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,14,11,10,13,12,15,16,18,17,19/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNN+NNHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;s1d9;d5s6;;s12;s11;t1;s7d12;s10d13;s9s13;s8s12s14;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s18;s17;/rC:4.8353,.951,0;.4946,5.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;3.5777,2.2116,0;3.8842,1.2597,0;.4976,3.5426,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;5.7865,.6424,0;1.0014,0,0;3.077,.669,0;2.5763,2.2116,0;.5007,1.5426,0;.4938,6.053,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;3.8721,2.6157,0;.9992,2.5434,0;-.0008,2.5418,0;2.2828,2.6164,0;3.0777,.169,0;
Duplicates	CHEMBL109798_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109798_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109798_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109798_p7.sdf