CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196304_m2 (2539070)

Formula C₁₄H₉ClN₃

MW 254.7

InChIKey TYGDGPKHKGULNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 2.8796

PSA 21.4

MR 73.002

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 284.5445

PM7_Total_Energy_ev -2656.97369

PM7_Electronic_Energy_ev -17401.85205

PM7_Dipole_Debye 7.61607

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.795

PM7_LUMO_Energy_ev -6.048

PM7_COSMO_Area_square_ang 255.08

PM7_COSMO_Volue_cubic_ang 277.96

PM7_Electron_Affinity_ev 6.048

PM7_Ionization_Energy_ev 12.795

PM7_Energy_Gap_ev 6.747

PM7_Global_Hardness_ev 3.3735

PM7_Global_Softness_ev 0.29642804209278195

PM7_Chemical_Potential_ev -9.4215

PM7_Electronigativity_ev 9.4215

PM7_Back_Donation_Energy_ev -0.843375

PM7_Electrophilicity_ev 13.156167518897288

OPENEYE_Name 16-chloro-2,11-diaza-12-azoniatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

SMILES c1cc2c3cccn3c4cc(ccc4[n+]2nc1)Cl

Canonical_SMILES Clc1ccc2c(c1)n1cccc1c1[n+]2nccc1

InChI 1/C14H9ClN3/c15-10-5-6-13-14(9-10)17-8-2-4-11(17)12-3-1-7-16-18(12)13/h1-9H/q+1

InChI_3D 1S/C14H9ClN3/c15-10-5-6-13-14(9-10)17-8-2-4-11(17)12-3-1-7-16-18(12)13/h1-9H/q+1

AuxInfo 1/0/N:1,2,6,5,4,3,8,9,7,12,13,14,11,10,18,15,16,17/CRV:18+1/rA:27nCCCCCCCCCCCCCCNNN+ClHHHHHHHHH/rB:;;d3;s2;d1;;s1;d2;s7;s3d10;s4d7;d5;s6s13;d8;s9s10s13;s11d14s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:4.3708,-1.505,0;4.38,2.5278,0;.8719,-.5045,0;;4.38,1.5116,0;4.367,-.5035,0;.88,1.516,0;3.4983,-2.0124,0;2.62,2.5278,0;1.751,1.0068,0;1.7445,-.0045,0;.0016,1.0152,0;3.5,1.0035,0;3.5001,-.0049,0;2.628,-1.5092,0;2.6236,1.5132,0;2.6286,-.506,0;-.8627,1.5182,0;4.8047,-1.7535,0;4.7336,2.8814,0;.8708,-1.0045,0;-.4333,-.2495,0;4.813,1.2616,0;4.7993,-.2523,0;.8827,2.016,0;3.4989,-2.5124,0;2.2658,2.8807,0;

Duplicates CHEMBL5196304_m2;CHEMBL5222155

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196304_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196304_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196304_m2.sdf

Formula	C₁₄H₉ClN₃
MW	254.7
InChIKey	TYGDGPKHKGULNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	2.8796
PSA	21.4
MR	73.002
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	284.5445
PM7_Total_Energy_ev	-2656.97369
PM7_Electronic_Energy_ev	-17401.85205
PM7_Dipole_Debye	7.61607
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.795
PM7_LUMO_Energy_ev	-6.048
PM7_COSMO_Area_square_ang	255.08
PM7_COSMO_Volue_cubic_ang	277.96
PM7_Electron_Affinity_ev	6.048
PM7_Ionization_Energy_ev	12.795
PM7_Energy_Gap_ev	6.747
PM7_Global_Hardness_ev	3.3735
PM7_Global_Softness_ev	0.29642804209278195
PM7_Chemical_Potential_ev	-9.4215
PM7_Electronigativity_ev	9.4215
PM7_Back_Donation_Energy_ev	-0.843375
PM7_Electrophilicity_ev	13.156167518897288
OPENEYE_Name	16-chloro-2,11-diaza-12-azoniatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILES	c1cc2c3cccn3c4cc(ccc4[n+]2nc1)Cl
Canonical_SMILES	Clc1ccc2c(c1)n1cccc1c1[n+]2nccc1
InChI	1/C14H9ClN3/c15-10-5-6-13-14(9-10)17-8-2-4-11(17)12-3-1-7-16-18(12)13/h1-9H/q+1
InChI_3D	1S/C14H9ClN3/c15-10-5-6-13-14(9-10)17-8-2-4-11(17)12-3-1-7-16-18(12)13/h1-9H/q+1
AuxInfo	1/0/N:1,2,6,5,4,3,8,9,7,12,13,14,11,10,18,15,16,17/CRV:18+1/rA:27nCCCCCCCCCCCCCCNNN+ClHHHHHHHHH/rB:;;d3;s2;d1;;s1;d2;s7;s3d10;s4d7;d5;s6s13;d8;s9s10s13;s11d14s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:4.3708,-1.505,0;4.38,2.5278,0;.8719,-.5045,0;;4.38,1.5116,0;4.367,-.5035,0;.88,1.516,0;3.4983,-2.0124,0;2.62,2.5278,0;1.751,1.0068,0;1.7445,-.0045,0;.0016,1.0152,0;3.5,1.0035,0;3.5001,-.0049,0;2.628,-1.5092,0;2.6236,1.5132,0;2.6286,-.506,0;-.8627,1.5182,0;4.8047,-1.7535,0;4.7336,2.8814,0;.8708,-1.0045,0;-.4333,-.2495,0;4.813,1.2616,0;4.7993,-.2523,0;.8827,2.016,0;3.4989,-2.5124,0;2.2658,2.8807,0;
Duplicates	CHEMBL5196304_m2;CHEMBL5222155
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196304_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196304_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196304_m2.sdf