CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100209_m2_s0_p7 (232)

Formula C₁₁H₁₅ClN₃O₂

MW 256.71

InChIKey ZGYHZZRFXSSHRE-SZQSNQIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 1.9342

PSA 52.06

MR 68.4437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.85742

PM7_Total_Energy_ev -2958.76695

PM7_Electronic_Energy_ev -18207.11906

PM7_Dipole_Debye 24.33179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.392

PM7_LUMO_Energy_ev -4.075

PM7_COSMO_Area_square_ang 280.91

PM7_COSMO_Volue_cubic_ang 293.3

PM7_Electron_Affinity_ev 4.075

PM7_Ionization_Energy_ev 12.392

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -8.2335

PM7_Electronigativity_ev 8.2335

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 8.150838313093663

OPENEYE_Name (~{E})-1-[(1~{R},3~{R},4~{R})-1-azoniabicyclo[2.2.1]heptan-3-yl]-~{N}-[(3-chloroisoxazol-5-yl)methoxy]methanimine

SMILES c1c(onc1Cl)CON=CC2C[NH+]3CCC2C3

Canonical_SMILES Clc1noc(c1)CO/N=C/[C@H]1C[N@H+]2C[C@@H]1CC2

InChI 1/C11H14ClN3O2/c12-11-3-10(17-14-11)7-16-13-4-9-6-15-2-1-8(9)5-15/h3-4,8-9H,1-2,5-7H2/p+1/fC11H15ClN3O2/h15H/q+1

InChI_3D 1S/C11H14ClN3O2/c12-11-3-10(17-14-11)7-16-13-4-9-6-15-2-1-8(9)5-15/h3-4,8-9H,1-2,5-7H2/p+1/b13-4+/t8-,9-/m0/s1

AuxInfo 1/1/N:5,6,1,4,8,7,11,10,9,2,3,17,13,12,14,16,15/F:m/rA:32cCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;;s4s7;s5s8s9;s2;d3;w4;s6s7s8;s2s12;s11s13;s3;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s14;/rC:-6.4465,-2.5605,0;-5.485,-2.286,0;-6.4799,-3.5615,0;-3.48,.7107,0;0,1.018,0;;-1.7572,0,0;-.4473,.4988,0;-1.7572,1.018,0;-.8786,1.5322,0;-5.1448,-1.3456,0;-5.539,-3.9049,0;-3.8202,-.2296,0;-.8638,-.5038,0;-4.9214,-3.1125,0;-4.8046,-.4052,0;-7.3087,-4.121,0;-6.8406,-2.2528,0;-3.8022,1.0931,0;.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;-5.615,-1.1755,0;-4.6746,-1.5157,0;-.8602,-1.0038,0;

Duplicates CHEMBL100209_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p7.sdf

Formula	C₁₁H₁₅ClN₃O₂
MW	256.71
InChIKey	ZGYHZZRFXSSHRE-SZQSNQIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	1.9342
PSA	52.06
MR	68.4437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.85742
PM7_Total_Energy_ev	-2958.76695
PM7_Electronic_Energy_ev	-18207.11906
PM7_Dipole_Debye	24.33179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.392
PM7_LUMO_Energy_ev	-4.075
PM7_COSMO_Area_square_ang	280.91
PM7_COSMO_Volue_cubic_ang	293.3
PM7_Electron_Affinity_ev	4.075
PM7_Ionization_Energy_ev	12.392
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-8.2335
PM7_Electronigativity_ev	8.2335
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	8.150838313093663
OPENEYE_Name	(~{E})-1-[(1~{R},3~{R},4~{R})-1-azoniabicyclo[2.2.1]heptan-3-yl]-~{N}-[(3-chloroisoxazol-5-yl)methoxy]methanimine
SMILES	c1c(onc1Cl)CON=CC2C[NH+]3CCC2C3
Canonical_SMILES	Clc1noc(c1)CO/N=C/[C@H]1C[N@H+]2C[C@@H]1CC2
InChI	1/C11H14ClN3O2/c12-11-3-10(17-14-11)7-16-13-4-9-6-15-2-1-8(9)5-15/h3-4,8-9H,1-2,5-7H2/p+1/fC11H15ClN3O2/h15H/q+1
InChI_3D	1S/C11H14ClN3O2/c12-11-3-10(17-14-11)7-16-13-4-9-6-15-2-1-8(9)5-15/h3-4,8-9H,1-2,5-7H2/p+1/b13-4+/t8-,9-/m0/s1
AuxInfo	1/1/N:5,6,1,4,8,7,11,10,9,2,3,17,13,12,14,16,15/F:m/rA:32cCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;;s4s7;s5s8s9;s2;d3;w4;s6s7s8;s2s12;s11s13;s3;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s14;/rC:-6.4465,-2.5605,0;-5.485,-2.286,0;-6.4799,-3.5615,0;-3.48,.7107,0;0,1.018,0;;-1.7572,0,0;-.4473,.4988,0;-1.7572,1.018,0;-.8786,1.5322,0;-5.1448,-1.3456,0;-5.539,-3.9049,0;-3.8202,-.2296,0;-.8638,-.5038,0;-4.9214,-3.1125,0;-4.8046,-.4052,0;-7.3087,-4.121,0;-6.8406,-2.2528,0;-3.8022,1.0931,0;.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;-5.615,-1.1755,0;-4.6746,-1.5157,0;-.8602,-1.0038,0;
Duplicates	CHEMBL100209_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p7.sdf