CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105328_s0_p7_t0 (5527)

Formula C₁₆H₁₅N₂

MW 235.31

InChIKey DHHANQKBCMJCPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 2.2221

PSA 24.72

MR 82.902

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 325.37673

PM7_Total_Energy_ev -2501.61206

PM7_Electronic_Energy_ev -17580.55435

PM7_Dipole_Debye 4.93949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.968

PM7_LUMO_Energy_ev -8.379

PM7_COSMO_Area_square_ang 249.48

PM7_COSMO_Volue_cubic_ang 284.32

PM7_Electron_Affinity_ev 8.379

PM7_Ionization_Energy_ev 11.968

PM7_Energy_Gap_ev 3.589

PM7_Global_Hardness_ev 1.7945

PM7_Global_Softness_ev 0.5572582892170521

PM7_Chemical_Potential_ev -10.1735

PM7_Electronigativity_ev 10.1735

PM7_Back_Donation_Energy_ev -0.448625

PM7_Electrophilicity_ev 28.83814495681248

OPENEYE_Name 4-[(1~{S})-2,3-dihydro-1~{H}-phenalen-1-yl]imidazol-4-ylium

SMILES c1cc2cccc3c2c(c1)CCC3[C+]4C=NC=N4

Canonical_SMILES C1=N[C@H](C=N1)[C@H]1CCc2c3c1cccc3ccc2

InChI 1/C16H13N2/c1-3-11-5-2-6-14-13(15-9-17-10-18-15)8-7-12(4-1)16(11)14/h1-6,9-10,13H,7-8H2/q+1

InChI_3D 1S/C16H14N2/c1-3-11-5-2-6-14-13(15-9-17-10-18-15)8-7-12(4-1)16(11)14/h1-6,9-10,13,15H,7-8H2/t13-,15+/m0/s1

AuxInfo 1/0/N:1,2,3,5,4,6,14,15,11,12,7,9,16,10,13,8,18,17/CRV:15+1/rA:31cCCCCCCCCCCCCC+CCCNNHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;;s11;s9;s14;s10s13s15;d12s13;d11s12;s1;s2;s3;s4;s5;s6;s11;s12;s14;s14;s15;s15;s16;/rC:-4.596,3.9994,0;-4.4423,.5223,0;-5.0545,3.1066,0;-4.9803,1.375,0;-3.5882,4.0461,0;-3.4344,.5647,0;-4.5156,2.2642,0;-3.5114,2.3085,0;-3.0388,3.2,0;-2.9787,1.4584,0;;1.3131,.9519,0;-.3065,.9519,0;-2.0337,3.2411,0;-1.4986,2.3835,0;-1.9711,1.492,0;.5007,1.5426,0;1.0014,0,0;-4.8664,4.42,0;-4.6745,.0795,0;-5.5539,3.0829,0;-5.4798,1.3546,0;-3.3598,4.4909,0;-3.1643,.1439,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.1395,3.7298,0;-1.5704,3.4291,0;-1.127,2.718,0;-1.1044,2.0759,0;-2.0409,.9969,0;

Duplicates CHEMBL105328_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105328_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105328_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105328_s0_p7_t0.sdf

Formula	C₁₆H₁₅N₂
MW	235.31
InChIKey	DHHANQKBCMJCPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	2.2221
PSA	24.72
MR	82.902
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	325.37673
PM7_Total_Energy_ev	-2501.61206
PM7_Electronic_Energy_ev	-17580.55435
PM7_Dipole_Debye	4.93949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.968
PM7_LUMO_Energy_ev	-8.379
PM7_COSMO_Area_square_ang	249.48
PM7_COSMO_Volue_cubic_ang	284.32
PM7_Electron_Affinity_ev	8.379
PM7_Ionization_Energy_ev	11.968
PM7_Energy_Gap_ev	3.589
PM7_Global_Hardness_ev	1.7945
PM7_Global_Softness_ev	0.5572582892170521
PM7_Chemical_Potential_ev	-10.1735
PM7_Electronigativity_ev	10.1735
PM7_Back_Donation_Energy_ev	-0.448625
PM7_Electrophilicity_ev	28.83814495681248
OPENEYE_Name	4-[(1~{S})-2,3-dihydro-1~{H}-phenalen-1-yl]imidazol-4-ylium
SMILES	c1cc2cccc3c2c(c1)CCC3[C+]4C=NC=N4
Canonical_SMILES	C1=N[C@H](C=N1)[C@H]1CCc2c3c1cccc3ccc2
InChI	1/C16H13N2/c1-3-11-5-2-6-14-13(15-9-17-10-18-15)8-7-12(4-1)16(11)14/h1-6,9-10,13H,7-8H2/q+1
InChI_3D	1S/C16H14N2/c1-3-11-5-2-6-14-13(15-9-17-10-18-15)8-7-12(4-1)16(11)14/h1-6,9-10,13,15H,7-8H2/t13-,15+/m0/s1
AuxInfo	1/0/N:1,2,3,5,4,6,14,15,11,12,7,9,16,10,13,8,18,17/CRV:15+1/rA:31cCCCCCCCCCCCCC+CCCNNHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;;s11;s9;s14;s10s13s15;d12s13;d11s12;s1;s2;s3;s4;s5;s6;s11;s12;s14;s14;s15;s15;s16;/rC:-4.596,3.9994,0;-4.4423,.5223,0;-5.0545,3.1066,0;-4.9803,1.375,0;-3.5882,4.0461,0;-3.4344,.5647,0;-4.5156,2.2642,0;-3.5114,2.3085,0;-3.0388,3.2,0;-2.9787,1.4584,0;;1.3131,.9519,0;-.3065,.9519,0;-2.0337,3.2411,0;-1.4986,2.3835,0;-1.9711,1.492,0;.5007,1.5426,0;1.0014,0,0;-4.8664,4.42,0;-4.6745,.0795,0;-5.5539,3.0829,0;-5.4798,1.3546,0;-3.3598,4.4909,0;-3.1643,.1439,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.1395,3.7298,0;-1.5704,3.4291,0;-1.127,2.718,0;-1.1044,2.0759,0;-2.0409,.9969,0;
Duplicates	CHEMBL105328_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105328_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105328_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105328_s0_p7_t0.sdf