CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112013_p0_t1 (13132)

Formula C₁₀H₁₂ClN₄

MW 223.68

InChIKey QLGOKEZXJJBXJV-GWBORUELNA-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 1.39

logP 1.6048

PSA 54.85

MR 60.8871

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.42867

PM7_Total_Energy_ev -2394.68449

PM7_Electronic_Energy_ev -14198.15809

PM7_Dipole_Debye 9.33542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.151

PM7_LUMO_Energy_ev -5.084

PM7_COSMO_Area_square_ang 246.92

PM7_COSMO_Volue_cubic_ang 256.86

PM7_Electron_Affinity_ev 5.084

PM7_Ionization_Energy_ev 12.151

PM7_Energy_Gap_ev 7.067

PM7_Global_Hardness_ev 3.5335

PM7_Global_Softness_ev 0.28300551860761286

PM7_Chemical_Potential_ev -8.6175

PM7_Electronigativity_ev 8.6175

PM7_Back_Donation_Energy_ev -0.883375

PM7_Electrophilicity_ev 10.508179743880005

OPENEYE_Name 2-chloro-~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]pyridin-1-ium-4-amine

SMILES c1c[nH+]c(cc1NCCc2cnc[nH]2)Cl

Canonical_SMILES Clc1[nH+]ccc(c1)NCCc1cnc[nH]1

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/h13-15H/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:1,9,10,4,2,3,5,6,7,8,15,11,14,13,12/F:m/rA:27nCCCCCCCCCCNNN+NClHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;s2;s7;s9;s3d5;s5s7;s4d8;s6s10;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;2.6996,-3.4949,0;-.8675,1.5027,0;4.1822,-2.8373,0;;2.5981,-2.5,0;.8675,1.5027,0;1.7321,-2,0;.866,-1.5,0;3.679,-3.7034,0;3.5106,-2.0904,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;2.3274,-3.8288,0;-1.3012,1.7514,0;4.6795,-2.7859,0;1.4821,-2.433,0;1.9821,-1.567,0;.616,-1.933,0;1.116,-1.067,0;3.614,-1.6012,0;0,2.5104,0;-.433,-1.25,0;

Duplicates CHEMBL112013_p0_t1;CHEMBL112013_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112013_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112013_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112013_p0_t1.sdf

Formula	C₁₀H₁₂ClN₄
MW	223.68
InChIKey	QLGOKEZXJJBXJV-GWBORUELNA-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	1.39
logP	1.6048
PSA	54.85
MR	60.8871
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.42867
PM7_Total_Energy_ev	-2394.68449
PM7_Electronic_Energy_ev	-14198.15809
PM7_Dipole_Debye	9.33542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.151
PM7_LUMO_Energy_ev	-5.084
PM7_COSMO_Area_square_ang	246.92
PM7_COSMO_Volue_cubic_ang	256.86
PM7_Electron_Affinity_ev	5.084
PM7_Ionization_Energy_ev	12.151
PM7_Energy_Gap_ev	7.067
PM7_Global_Hardness_ev	3.5335
PM7_Global_Softness_ev	0.28300551860761286
PM7_Chemical_Potential_ev	-8.6175
PM7_Electronigativity_ev	8.6175
PM7_Back_Donation_Energy_ev	-0.883375
PM7_Electrophilicity_ev	10.508179743880005
OPENEYE_Name	2-chloro-~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]pyridin-1-ium-4-amine
SMILES	c1c[nH+]c(cc1NCCc2cnc[nH]2)Cl
Canonical_SMILES	Clc1[nH+]ccc(c1)NCCc1cnc[nH]1
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/h13-15H/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:1,9,10,4,2,3,5,6,7,8,15,11,14,13,12/F:m/rA:27nCCCCCCCCCCNNN+NClHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;s2;s7;s9;s3d5;s5s7;s4d8;s6s10;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;2.6996,-3.4949,0;-.8675,1.5027,0;4.1822,-2.8373,0;;2.5981,-2.5,0;.8675,1.5027,0;1.7321,-2,0;.866,-1.5,0;3.679,-3.7034,0;3.5106,-2.0904,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;2.3274,-3.8288,0;-1.3012,1.7514,0;4.6795,-2.7859,0;1.4821,-2.433,0;1.9821,-1.567,0;.616,-1.933,0;1.116,-1.067,0;3.614,-1.6012,0;0,2.5104,0;-.433,-1.25,0;
Duplicates	CHEMBL112013_p0_t1;CHEMBL112013_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112013_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112013_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112013_p0_t1.sdf