CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112013_p7_t0 (13133)

Formula C₁₀H₁₂ClN₄

MW 223.68

InChIKey QLGOKEZXJJBXJV-BZBKPQNPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.6048

PSA 54.85

MR 60.8871

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.7368

PM7_Total_Energy_ev -2395.05216

PM7_Electronic_Energy_ev -14236.05903

PM7_Dipole_Debye 4.91346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.293

PM7_LUMO_Energy_ev -4.713

PM7_COSMO_Area_square_ang 247.54

PM7_COSMO_Volue_cubic_ang 255.2

PM7_Electron_Affinity_ev 4.713

PM7_Ionization_Energy_ev 12.293

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -8.503

PM7_Electronigativity_ev 8.503

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 9.538391688654354

OPENEYE_Name 2-chloro-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyridin-1-ium-4-amine

SMILES c1c[nH+]c(cc1NCCc2c[nH]cn2)Cl

Canonical_SMILES Clc1[nH+]ccc(c1)NCCc1c[nH]cn1

InChI 1/C10H11ClN4/c11-10-5-8(1-4-14-10)13-3-2-9-6-12-7-15-9/h1,4-7H,2-3H2,(H,12,15)(H,13,14)/p+1/fC10H12ClN4/h12-14H/q+1

InChI_3D 1S/C10H11ClN4/c11-10-5-8(1-4-14-10)13-3-2-9-6-12-7-15-9/h1,4-7H,2-3H2,(H,12,15)(H,13,14)/p+1

AuxInfo 1/1/N:1,9,10,3,2,4,5,6,7,8,15,13,14,11,12/F:m/rA:27nCCCCCCCCCCN+NNNClHHHHHHHHHHHH/rB:;d1;;;s1d2;d4;s2;s7;s9;s3d8;d5s7;s4s5;s6s10;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s13;s14;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;3.5122,-2.0945,0;3.6836,-3.705,0;;2.5981,-2.5,0;.8675,1.5027,0;1.7321,-2,0;.866,-1.5,0;0,2.0104,0;2.7041,-3.4958,0;4.185,-2.8346,0;0,-1,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6153,-1.6052,0;3.887,-4.1617,0;1.4821,-2.433,0;1.9821,-1.567,0;.616,-1.933,0;1.116,-1.067,0;4.6821,-2.7809,0;-.433,-1.25,0;0,2.5104,0;

Duplicates CHEMBL112013_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112013_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112013_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112013_p7_t0.sdf

Formula	C₁₀H₁₂ClN₄
MW	223.68
InChIKey	QLGOKEZXJJBXJV-BZBKPQNPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.6048
PSA	54.85
MR	60.8871
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.7368
PM7_Total_Energy_ev	-2395.05216
PM7_Electronic_Energy_ev	-14236.05903
PM7_Dipole_Debye	4.91346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.293
PM7_LUMO_Energy_ev	-4.713
PM7_COSMO_Area_square_ang	247.54
PM7_COSMO_Volue_cubic_ang	255.2
PM7_Electron_Affinity_ev	4.713
PM7_Ionization_Energy_ev	12.293
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-8.503
PM7_Electronigativity_ev	8.503
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	9.538391688654354
OPENEYE_Name	2-chloro-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyridin-1-ium-4-amine
SMILES	c1c[nH+]c(cc1NCCc2c[nH]cn2)Cl
Canonical_SMILES	Clc1[nH+]ccc(c1)NCCc1c[nH]cn1
InChI	1/C10H11ClN4/c11-10-5-8(1-4-14-10)13-3-2-9-6-12-7-15-9/h1,4-7H,2-3H2,(H,12,15)(H,13,14)/p+1/fC10H12ClN4/h12-14H/q+1
InChI_3D	1S/C10H11ClN4/c11-10-5-8(1-4-14-10)13-3-2-9-6-12-7-15-9/h1,4-7H,2-3H2,(H,12,15)(H,13,14)/p+1
AuxInfo	1/1/N:1,9,10,3,2,4,5,6,7,8,15,13,14,11,12/F:m/rA:27nCCCCCCCCCCN+NNNClHHHHHHHHHHHH/rB:;d1;;;s1d2;d4;s2;s7;s9;s3d8;d5s7;s4s5;s6s10;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s13;s14;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;3.5122,-2.0945,0;3.6836,-3.705,0;;2.5981,-2.5,0;.8675,1.5027,0;1.7321,-2,0;.866,-1.5,0;0,2.0104,0;2.7041,-3.4958,0;4.185,-2.8346,0;0,-1,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6153,-1.6052,0;3.887,-4.1617,0;1.4821,-2.433,0;1.9821,-1.567,0;.616,-1.933,0;1.116,-1.067,0;4.6821,-2.7809,0;-.433,-1.25,0;0,2.5104,0;
Duplicates	CHEMBL112013_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112013_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112013_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112013_p7_t0.sdf