CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101530_s0_p0 (1619)

Formula C₁₀H₁₂ClN₃

MW 209.68

InChIKey GRACSQDYAOQXAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.487

PSA 29.02

MR 58.626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.99768

PM7_Total_Energy_ev -2214.47957

PM7_Electronic_Energy_ev -13690.33498

PM7_Dipole_Debye 2.29017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 219.88

PM7_COSMO_Volue_cubic_ang 243.12

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -5.258

PM7_Electronigativity_ev 5.258

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 3.28188081671415

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

SMILES c1c(nc(cn1)Cl)C2CN3CCC2C3

Canonical_SMILES Clc1cncc(n1)[C@@H]1CN2C[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

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/t7-,8+/m0/s1

AuxInfo 1/0/N:5,6,1,2,8,7,10,9,3,4,14,11,12,13/rA:26cCCCCCCCCCCNNNClHHHHHHHHHHHH/rB:;d1;s2;;s5;;;s3s7;s5s8s9;s1d2;s3d4;s6s7s8;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/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;

Duplicates CHEMBL101530_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101530_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101530_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101530_s0_p0.sdf

Formula	C₁₀H₁₂ClN₃
MW	209.68
InChIKey	GRACSQDYAOQXAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.487
PSA	29.02
MR	58.626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.99768
PM7_Total_Energy_ev	-2214.47957
PM7_Electronic_Energy_ev	-13690.33498
PM7_Dipole_Debye	2.29017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	219.88
PM7_COSMO_Volue_cubic_ang	243.12
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-5.258
PM7_Electronigativity_ev	5.258
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	3.28188081671415
OPENEYE_Name	(1~{R},3~{S},4~{R})-3-(6-chloropyrazin-2-yl)-1-azabicyclo[2.2.1]heptane
SMILES	c1c(nc(cn1)Cl)C2CN3CCC2C3
Canonical_SMILES	Clc1cncc(n1)[C@@H]1CN2C[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
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/t7-,8+/m0/s1
AuxInfo	1/0/N:5,6,1,2,8,7,10,9,3,4,14,11,12,13/rA:26cCCCCCCCCCCNNNClHHHHHHHHHHHH/rB:;d1;s2;;s5;;;s3s7;s5s8s9;s1d2;s3d4;s6s7s8;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/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;
Duplicates	CHEMBL101530_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101530_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101530_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101530_s0_p0.sdf