CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101530_s0_p7 (1620)

Formula C₁₀H₁₃ClN₃

MW 210.69

InChIKey GRACSQDYAOQXAC-BQKVTFBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.7012

PSA 30.22

MR 59.5887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.87894

PM7_Total_Energy_ev -2221.64333

PM7_Electronic_Energy_ev -14043.73292

PM7_Dipole_Debye 12.41113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.273

PM7_LUMO_Energy_ev -4.142

PM7_COSMO_Area_square_ang 220.55

PM7_COSMO_Volue_cubic_ang 246.31

PM7_Electron_Affinity_ev 4.142

PM7_Ionization_Energy_ev 13.273

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -8.7075

PM7_Electronigativity_ev 8.7075

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 8.30364212572555

OPENEYE_Name (1~{R},3~{S},4~{R})-3-(6-chloropyrazin-2-yl)-1-azoniabicyclo[2.2.1]heptane

SMILES c1c(nc(cn1)Cl)C2C[NH+]3CCC2C3

Canonical_SMILES Clc1cncc(n1)[C@@H]1C[N@H+]2C[C@@H]1CC2

InChI 1/C10H12ClN3/c11-10-4-12-3-9(13-10)8-6-14-2-1-7(8)5-14/h3-4,7-8H,1-2,5-6H2/p+1/fC10H13ClN3/h14H/q+1

InChI_3D 1S/C10H12ClN3/c11-10-4-12-3-9(13-10)8-6-14-2-1-7(8)5-14/h3-4,7-8H,1-2,5-6H2/p+1/t7-,8+/m0/s1

AuxInfo 1/1/N:5,6,1,2,8,7,10,9,3,4,14,11,12,13/F:m/rA:27cCCCCCCCCCCNNN+ClHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;s3s7;s5s8s9;s1d2;s3d4;s6s7s8;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;/rC:-4.1254,1.4813,0;-5.4553,.3674,0;-3.48,.7107,0;-4.81,-.4032,0;0,1.018,0;;-1.7572,0,0;-.4473,.4988,0;-1.7572,1.018,0;-.8786,1.5322,0;-5.1098,1.3058,0;-3.8191,-.2353,0;-.8638,-.5038,0;-5.1556,-1.3415,0;-3.9546,1.9512,0;-5.9479,.2817,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-.0511,.8038,0;-.0506,.1945,0;-1.9301,1.4872,0;-.8786,2.0322,0;-.8602,-1.0038,0;

Duplicates CHEMBL101530_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101530_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101530_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101530_s0_p7.sdf

Formula	C₁₀H₁₃ClN₃
MW	210.69
InChIKey	GRACSQDYAOQXAC-BQKVTFBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.7012
PSA	30.22
MR	59.5887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.87894
PM7_Total_Energy_ev	-2221.64333
PM7_Electronic_Energy_ev	-14043.73292
PM7_Dipole_Debye	12.41113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.273
PM7_LUMO_Energy_ev	-4.142
PM7_COSMO_Area_square_ang	220.55
PM7_COSMO_Volue_cubic_ang	246.31
PM7_Electron_Affinity_ev	4.142
PM7_Ionization_Energy_ev	13.273
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-8.7075
PM7_Electronigativity_ev	8.7075
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	8.30364212572555
OPENEYE_Name	(1~{R},3~{S},4~{R})-3-(6-chloropyrazin-2-yl)-1-azoniabicyclo[2.2.1]heptane
SMILES	c1c(nc(cn1)Cl)C2C[NH+]3CCC2C3
Canonical_SMILES	Clc1cncc(n1)[C@@H]1C[N@H+]2C[C@@H]1CC2
InChI	1/C10H12ClN3/c11-10-4-12-3-9(13-10)8-6-14-2-1-7(8)5-14/h3-4,7-8H,1-2,5-6H2/p+1/fC10H13ClN3/h14H/q+1
InChI_3D	1S/C10H12ClN3/c11-10-4-12-3-9(13-10)8-6-14-2-1-7(8)5-14/h3-4,7-8H,1-2,5-6H2/p+1/t7-,8+/m0/s1
AuxInfo	1/1/N:5,6,1,2,8,7,10,9,3,4,14,11,12,13/F:m/rA:27cCCCCCCCCCCNNN+ClHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;s3s7;s5s8s9;s1d2;s3d4;s6s7s8;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;/rC:-4.1254,1.4813,0;-5.4553,.3674,0;-3.48,.7107,0;-4.81,-.4032,0;0,1.018,0;;-1.7572,0,0;-.4473,.4988,0;-1.7572,1.018,0;-.8786,1.5322,0;-5.1098,1.3058,0;-3.8191,-.2353,0;-.8638,-.5038,0;-5.1556,-1.3415,0;-3.9546,1.9512,0;-5.9479,.2817,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-.0511,.8038,0;-.0506,.1945,0;-1.9301,1.4872,0;-.8786,2.0322,0;-.8602,-1.0038,0;
Duplicates	CHEMBL101530_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101530_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101530_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101530_s0_p7.sdf