CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100209_m2_s0_p0 (231)

Formula C₁₁H₁₄ClN₃O₂

MW 255.7

InChIKey ZGYHZZRFXSSHRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 1.72

PSA 50.86

MR 67.481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.3199

PM7_Total_Energy_ev -2951.799

PM7_Electronic_Energy_ev -17864.17772

PM7_Dipole_Debye 3.76795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 277.22

PM7_COSMO_Volue_cubic_ang 287.51

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 9.021

PM7_Global_Hardness_ev 4.5105

PM7_Global_Softness_ev 0.2217049107637734

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -1.127625

PM7_Electrophilicity_ev 2.928107776299745

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

SMILES c1c(onc1Cl)CON=CC2CN3CCC2C3

Canonical_SMILES Clc1noc(c1)CO/N=C/[C@H]1CN2C[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

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/b13-4+/t8-,9-/m0/s1

AuxInfo 1/0/N:5,6,1,4,8,7,11,10,9,2,3,17,13,12,14,16,15/rA:31cCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL100209_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p0.sdf

Formula	C₁₁H₁₄ClN₃O₂
MW	255.7
InChIKey	ZGYHZZRFXSSHRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	1.72
PSA	50.86
MR	67.481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.3199
PM7_Total_Energy_ev	-2951.799
PM7_Electronic_Energy_ev	-17864.17772
PM7_Dipole_Debye	3.76795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	277.22
PM7_COSMO_Volue_cubic_ang	287.51
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	9.021
PM7_Global_Hardness_ev	4.5105
PM7_Global_Softness_ev	0.2217049107637734
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-1.127625
PM7_Electrophilicity_ev	2.928107776299745
OPENEYE_Name	(~{E})-1-[(1~{R},3~{R},4~{R})-1-azabicyclo[2.2.1]heptan-3-yl]-~{N}-[(3-chloroisoxazol-5-yl)methoxy]methanimine
SMILES	c1c(onc1Cl)CON=CC2CN3CCC2C3
Canonical_SMILES	Clc1noc(c1)CO/N=C/[C@H]1CN2C[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
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/b13-4+/t8-,9-/m0/s1
AuxInfo	1/0/N:5,6,1,4,8,7,11,10,9,2,3,17,13,12,14,16,15/rA:31cCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL100209_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p0.sdf