CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112127_p7 (13266)

Formula C₁₅H₁₇ClN₃O

MW 290.77

InChIKey OHPRWVPOPFGLJG-ZIIUNTCRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 2.3096

PSA 62.65

MR 82.4831

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.6013

PM7_Total_Energy_ev -3184.43145

PM7_Electronic_Energy_ev -21207.01416

PM7_Dipole_Debye 33.03761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.702

PM7_LUMO_Energy_ev -4.324

PM7_COSMO_Area_square_ang 327.31

PM7_COSMO_Volue_cubic_ang 348.83

PM7_Electron_Affinity_ev 4.324

PM7_Ionization_Energy_ev 11.702

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -8.013

PM7_Electronigativity_ev 8.013

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 8.702652344808891

OPENEYE_Name [(1~{R})-2-[[6-chloro-5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxy]-1-methyl-ethyl]ammonium

SMILES c1cnccc1C=Cc2cc(cnc2Cl)OCC(C)[NH3+]

Canonical_SMILES C[C@H](COc1cnc(c(c1)/C=C/c1ccncc1)Cl)[NH3+]

InChI 1/C15H16ClN3O/c1-11(17)10-20-14-8-13(15(16)19-9-14)3-2-12-4-6-18-7-5-12/h2-9,11H,10,17H2,1H3/p+1/fC15H17ClN3O/h17H/q+1

InChI_3D 1S/C15H16ClN3O/c1-11(17)10-20-14-8-13(15(16)19-9-14)3-2-12-4-6-18-7-5-12/h2-9,11H,10,17H2,1H3/p+1/b3-2+/t11-/m1/s1

AuxInfo 1/1/N:13,11,12,1,2,4,5,3,6,14,15,7,8,9,10,20,18,16,17,19/E:(4,5)(6,7)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;d3;s3d6;s8;s7;s8w11;;;s13s14;s4d5;s6d10;s15;s9s14;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s13;s14;s14;s15;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.0007,-3.0013,0;-.8675,1.5027,0;.8675,1.5027,0;-.8661,-4.5052,0;;-.866,-2.5,0;.0037,-4.0013,0;-1.7358,-3.0039,0;0,-1,0;-.866,-1.5,0;3.4648,-2.9912,0;1.7357,-3.9963,0;2.6003,-3.4938,0;0,2.0104,0;-1.7403,-4.009,0;2.0978,-2.6292,0;.8711,-4.4988,0;-2.6011,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;.432,-2.7506,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;3.2136,-2.559,0;3.7161,-3.4235,0;3.8971,-2.74,0;1.987,-4.4286,0;1.4844,-3.564,0;2.8515,-3.926,0;2.53,-2.3779,0;1.6655,-2.8804,0;1.8465,-2.1969,0;

Duplicates CHEMBL112127_p7;CHEMBL419932_p7;CHEMBL1993548_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112127_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112127_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112127_p7.sdf

Formula	C₁₅H₁₇ClN₃O
MW	290.77
InChIKey	OHPRWVPOPFGLJG-ZIIUNTCRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	2.3096
PSA	62.65
MR	82.4831
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.6013
PM7_Total_Energy_ev	-3184.43145
PM7_Electronic_Energy_ev	-21207.01416
PM7_Dipole_Debye	33.03761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.702
PM7_LUMO_Energy_ev	-4.324
PM7_COSMO_Area_square_ang	327.31
PM7_COSMO_Volue_cubic_ang	348.83
PM7_Electron_Affinity_ev	4.324
PM7_Ionization_Energy_ev	11.702
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-8.013
PM7_Electronigativity_ev	8.013
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	8.702652344808891
OPENEYE_Name	[(1~{R})-2-[[6-chloro-5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxy]-1-methyl-ethyl]ammonium
SMILES	c1cnccc1C=Cc2cc(cnc2Cl)OCC(C)[NH3+]
Canonical_SMILES	C[C@H](COc1cnc(c(c1)/C=C/c1ccncc1)Cl)[NH3+]
InChI	1/C15H16ClN3O/c1-11(17)10-20-14-8-13(15(16)19-9-14)3-2-12-4-6-18-7-5-12/h2-9,11H,10,17H2,1H3/p+1/fC15H17ClN3O/h17H/q+1
InChI_3D	1S/C15H16ClN3O/c1-11(17)10-20-14-8-13(15(16)19-9-14)3-2-12-4-6-18-7-5-12/h2-9,11H,10,17H2,1H3/p+1/b3-2+/t11-/m1/s1
AuxInfo	1/1/N:13,11,12,1,2,4,5,3,6,14,15,7,8,9,10,20,18,16,17,19/E:(4,5)(6,7)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;d3;s3d6;s8;s7;s8w11;;;s13s14;s4d5;s6d10;s15;s9s14;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s13;s14;s14;s15;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.0007,-3.0013,0;-.8675,1.5027,0;.8675,1.5027,0;-.8661,-4.5052,0;;-.866,-2.5,0;.0037,-4.0013,0;-1.7358,-3.0039,0;0,-1,0;-.866,-1.5,0;3.4648,-2.9912,0;1.7357,-3.9963,0;2.6003,-3.4938,0;0,2.0104,0;-1.7403,-4.009,0;2.0978,-2.6292,0;.8711,-4.4988,0;-2.6011,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;.432,-2.7506,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;3.2136,-2.559,0;3.7161,-3.4235,0;3.8971,-2.74,0;1.987,-4.4286,0;1.4844,-3.564,0;2.8515,-3.926,0;2.53,-2.3779,0;1.6655,-2.8804,0;1.8465,-2.1969,0;
Duplicates	CHEMBL112127_p7;CHEMBL419932_p7;CHEMBL1993548_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112127_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112127_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112127_p7.sdf