CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110202_p7 (11016)

Formula C₂₁H₂₁ClN₃O

MW 366.87

InChIKey GTXCZZVIMWLREM-HVUYLOBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

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 4.07

logP 3.5324

PSA 62.65

MR 106.97

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.83546

PM7_Total_Energy_ev -3975.42612

PM7_Electronic_Energy_ev -30929.79738

PM7_Dipole_Debye 23.1658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.843

PM7_LUMO_Energy_ev -3.891

PM7_COSMO_Area_square_ang 403.1

PM7_COSMO_Volue_cubic_ang 449.94

PM7_Electron_Affinity_ev 3.891

PM7_Ionization_Energy_ev 11.843

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -7.867

PM7_Electronigativity_ev 7.867

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 7.782908576458753

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

SMILES c1ccc(cc1)CC(COc2cc(c(nc2)Cl)C=Cc3ccncc3)[NH3+]

Canonical_SMILES [NH3+][C@@H](Cc1ccccc1)COc1cnc(c(c1)/C=C/c1ccncc1)Cl

InChI 1/C21H20ClN3O/c22-21-18(7-6-16-8-10-24-11-9-16)13-20(14-25-21)26-15-19(23)12-17-4-2-1-3-5-17/h1-11,13-14,19H,12,15,23H2/p+1/fC21H21ClN3O/h23H/q+1

InChI_3D 1S/C21H20ClN3O/c22-21-18(7-6-16-8-10-24-11-9-16)13-20(14-25-21)26-15-19(23)12-17-4-2-1-3-5-17/h1-11,13-14,19H,12,15,23H2/p+1/b7-6+/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,17,18,6,7,9,10,19,8,11,20,12,14,13,21,15,16,26,24,22,23,25/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;;s6d7;d8;d4s5;s8d11;s13;s12;s13w17;s14;;s19s20;s9d10;s11d16;s21;s15s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s19;s20;s20;s21;s24;s24;s24;/rC:6.0675,-1.4785,0;5.2015,-.9785,0;6.0733,-2.4785,0;4.3324,-1.4836,0;5.2043,-2.9836,0;-.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;4.3294,-2.4887,0;.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;6.4998,-1.2272,0;5.2008,-.4785,0;6.5074,-2.7266,0;3.8994,-1.2336,0;5.2072,-3.4836,0;-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;1.4844,-3.564,0;1.987,-4.4286,0;2.8515,-3.926,0;2.53,-2.3779,0;1.6655,-2.8804,0;1.8465,-2.1969,0;

Duplicates CHEMBL110202_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110202_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110202_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110202_p7.sdf

Formula	C₂₁H₂₁ClN₃O
MW	366.87
InChIKey	GTXCZZVIMWLREM-HVUYLOBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
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	4.07
logP	3.5324
PSA	62.65
MR	106.97
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.83546
PM7_Total_Energy_ev	-3975.42612
PM7_Electronic_Energy_ev	-30929.79738
PM7_Dipole_Debye	23.1658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.843
PM7_LUMO_Energy_ev	-3.891
PM7_COSMO_Area_square_ang	403.1
PM7_COSMO_Volue_cubic_ang	449.94
PM7_Electron_Affinity_ev	3.891
PM7_Ionization_Energy_ev	11.843
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-7.867
PM7_Electronigativity_ev	7.867
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	7.782908576458753
OPENEYE_Name	[(1~{S})-1-benzyl-2-[[6-chloro-5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxy]ethyl]ammonium
SMILES	c1ccc(cc1)CC(COc2cc(c(nc2)Cl)C=Cc3ccncc3)[NH3+]
Canonical_SMILES	[NH3+][C@@H](Cc1ccccc1)COc1cnc(c(c1)/C=C/c1ccncc1)Cl
InChI	1/C21H20ClN3O/c22-21-18(7-6-16-8-10-24-11-9-16)13-20(14-25-21)26-15-19(23)12-17-4-2-1-3-5-17/h1-11,13-14,19H,12,15,23H2/p+1/fC21H21ClN3O/h23H/q+1
InChI_3D	1S/C21H20ClN3O/c22-21-18(7-6-16-8-10-24-11-9-16)13-20(14-25-21)26-15-19(23)12-17-4-2-1-3-5-17/h1-11,13-14,19H,12,15,23H2/p+1/b7-6+/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,17,18,6,7,9,10,19,8,11,20,12,14,13,21,15,16,26,24,22,23,25/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;;s6d7;d8;d4s5;s8d11;s13;s12;s13w17;s14;;s19s20;s9d10;s11d16;s21;s15s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s19;s20;s20;s21;s24;s24;s24;/rC:6.0675,-1.4785,0;5.2015,-.9785,0;6.0733,-2.4785,0;4.3324,-1.4836,0;5.2043,-2.9836,0;-.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;4.3294,-2.4887,0;.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;6.4998,-1.2272,0;5.2008,-.4785,0;6.5074,-2.7266,0;3.8994,-1.2336,0;5.2072,-3.4836,0;-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;1.4844,-3.564,0;1.987,-4.4286,0;2.8515,-3.926,0;2.53,-2.3779,0;1.6655,-2.8804,0;1.8465,-2.1969,0;
Duplicates	CHEMBL110202_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110202_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110202_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110202_p7.sdf