CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112254_p7 (13418)

Formula C₁₇H₂₁ClN₃O

MW 318.83

InChIKey YZTCVNCIDSECCG-MIRZWNPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 2.2122

PSA 39.45

MR 92.2857

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.65536

PM7_Total_Energy_ev -3484.09891

PM7_Electronic_Energy_ev -25300.53834

PM7_Dipole_Debye 27.80284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.735

PM7_LUMO_Energy_ev -4.432

PM7_COSMO_Area_square_ang 360.29

PM7_COSMO_Volue_cubic_ang 395.86

PM7_Electron_Affinity_ev 4.432

PM7_Ionization_Energy_ev 11.735

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -8.0835

PM7_Electronigativity_ev 8.0835

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 8.947415069149665

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

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

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

InChI 1/C17H20ClN3O/c1-13(21(2)3)12-22-16-10-15(17(18)20-11-16)5-4-14-6-8-19-9-7-14/h4-11,13H,12H2,1-3H3/p+1/fC17H21ClN3O/h21H/q+1

InChI_3D 1S/C17H20ClN3O/c1-13(21(2)3)12-22-16-10-15(17(18)20-11-16)5-4-14-6-8-19-9-7-14/h4-11,13H,12H2,1-3H3/p+1/b5-4+/t13-/m0/s1

AuxInfo 1/1/N:13,14,15,11,12,1,2,4,5,3,6,16,17,7,8,9,10,22,18,19,20,21/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;d3;s3d6;s8;s7;s8w11;;;;;s13s16;s4d5;s6d10;s14s15s17;s9s16;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;/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;-.1231,-6.5017,0;1.8798,-7.4959,0;.8827,-8.4988,0;.874,-5.4988,0;.8769,-6.4988,0;0,2.0104,0;-1.7403,-4.009,0;.8798,-7.4988,0;.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;-.1245,-6.0017,0;-.1216,-7.0017,0;-.6231,-6.5031,0;1.8784,-6.9959,0;1.8813,-7.9959,0;2.3798,-7.4944,0;1.3827,-8.4973,0;.3827,-8.5002,0;.8842,-8.9988,0;.374,-5.5002,0;1.374,-5.4973,0;1.3769,-6.4973,0;.3798,-7.5002,0;

Duplicates CHEMBL112254_p7;CHEMBL325352_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112254_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112254_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112254_p7.sdf

Formula	C₁₇H₂₁ClN₃O
MW	318.83
InChIKey	YZTCVNCIDSECCG-MIRZWNPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	2.2122
PSA	39.45
MR	92.2857
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.65536
PM7_Total_Energy_ev	-3484.09891
PM7_Electronic_Energy_ev	-25300.53834
PM7_Dipole_Debye	27.80284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.735
PM7_LUMO_Energy_ev	-4.432
PM7_COSMO_Area_square_ang	360.29
PM7_COSMO_Volue_cubic_ang	395.86
PM7_Electron_Affinity_ev	4.432
PM7_Ionization_Energy_ev	11.735
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-8.0835
PM7_Electronigativity_ev	8.0835
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	8.947415069149665
OPENEYE_Name	[(1~{S})-2-[[6-chloro-5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxy]-1-methyl-ethyl]-dimethyl-ammonium
SMILES	c1cnccc1C=Cc2cc(cnc2Cl)OCC(C)[NH+](C)C
Canonical_SMILES	C[NH+]([C@H](COc1cnc(c(c1)/C=C/c1ccncc1)Cl)C)C
InChI	1/C17H20ClN3O/c1-13(21(2)3)12-22-16-10-15(17(18)20-11-16)5-4-14-6-8-19-9-7-14/h4-11,13H,12H2,1-3H3/p+1/fC17H21ClN3O/h21H/q+1
InChI_3D	1S/C17H20ClN3O/c1-13(21(2)3)12-22-16-10-15(17(18)20-11-16)5-4-14-6-8-19-9-7-14/h4-11,13H,12H2,1-3H3/p+1/b5-4+/t13-/m0/s1
AuxInfo	1/1/N:13,14,15,11,12,1,2,4,5,3,6,16,17,7,8,9,10,22,18,19,20,21/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;d3;s3d6;s8;s7;s8w11;;;;;s13s16;s4d5;s6d10;s14s15s17;s9s16;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;/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;-.1231,-6.5017,0;1.8798,-7.4959,0;.8827,-8.4988,0;.874,-5.4988,0;.8769,-6.4988,0;0,2.0104,0;-1.7403,-4.009,0;.8798,-7.4988,0;.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;-.1245,-6.0017,0;-.1216,-7.0017,0;-.6231,-6.5031,0;1.8784,-6.9959,0;1.8813,-7.9959,0;2.3798,-7.4944,0;1.3827,-8.4973,0;.3827,-8.5002,0;.8842,-8.9988,0;.374,-5.5002,0;1.374,-5.4973,0;1.3769,-6.4973,0;.3798,-7.5002,0;
Duplicates	CHEMBL112254_p7;CHEMBL325352_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112254_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112254_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112254_p7.sdf