CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101561_p7 (1648)

Formula C₂₂H₂₁ClN₅O

MW 406.89

InChIKey JATLZNPDYCNKTL-XBODPIQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.39038

PSA 78.53

MR 115.896

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.28203

PM7_Total_Energy_ev -4470.55729

PM7_Electronic_Energy_ev -38495.96509

PM7_Dipole_Debye 13.04846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.662

PM7_LUMO_Energy_ev -4.199

PM7_COSMO_Area_square_ang 394.82

PM7_COSMO_Volue_cubic_ang 485.29

PM7_Electron_Affinity_ev 4.199

PM7_Ionization_Energy_ev 11.662

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -7.9305

PM7_Electronigativity_ev 7.9305

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 8.427285307517085

OPENEYE_Name [(3~{S})-1-(4-chlorophenyl)-2-oxo-pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]ammonium

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3C(=O)N(CC3)c4ccc(cc4)Cl

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1C[NH2+][C@H]1CCN(C1=O)c1ccc(cc1)Cl

InChI 1/C22H20ClN5O/c23-18-5-7-19(8-6-18)28-10-9-21(22(28)29)26-13-20-12-25-15-27(20)14-17-3-1-16(11-24)2-4-17/h1-8,12,15,21,26H,9-10,13-14H2/p+1/fC22H21ClN5O/h26H/q+1

InChI_3D 1S/C22H20ClN5O/c23-18-5-7-19(8-6-18)28-10-9-21(22(28)29)26-13-20-12-25-15-27(20)14-17-3-1-16(11-24)2-4-17/h1-8,12,15,21,26H,9-10,13-14H2/p+1/t21-/m0/s1

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,18,19,1,10,22,21,11,12,13,15,14,16,20,17,29,23,24,27,25,26,28/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;;s1s2d3;s4d5;s6d7;s8d9;d10;;;s18;s17s18;s13;s16;t1;s10d11;s11s16s21;s14s17s19;s20s22;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s21;s22;s22;s27;s27;/rC:.493,6.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-5.0672,-.7094,0;-6.5729,.1526,0;-5.5666,-1.5817,0;-7.0724,-.7197,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-5.5729,.1534,0;-6.5717,-1.5913,0;-.3065,.9519,0;-4.0818,1.1314,0;-4.7418,2.6082,0;-5.4863,1.9383,0;-3.8734,2.1093,0;.4992,2.5426,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0761,1.0212,0;-2.2089,1.5692,0;-3.4108,.3899,0;-7.0686,-2.4592,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-4.5672,-.7068,0;-6.8239,.5851,0;-5.3138,-2.0131,0;-7.5724,-.7201,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.1135,2.9426,0;-4.4484,3.0131,0;-5.919,1.6878,0;-5.7804,2.3427,0;-3.6706,2.5664,0;.9992,2.5434,0;-.0008,2.5418,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;

Duplicates CHEMBL101561_p7;CHEMBL1796647_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101561_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101561_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101561_p7.sdf

Formula	C₂₂H₂₁ClN₅O
MW	406.89
InChIKey	JATLZNPDYCNKTL-XBODPIQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.39038
PSA	78.53
MR	115.896
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.28203
PM7_Total_Energy_ev	-4470.55729
PM7_Electronic_Energy_ev	-38495.96509
PM7_Dipole_Debye	13.04846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.662
PM7_LUMO_Energy_ev	-4.199
PM7_COSMO_Area_square_ang	394.82
PM7_COSMO_Volue_cubic_ang	485.29
PM7_Electron_Affinity_ev	4.199
PM7_Ionization_Energy_ev	11.662
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-7.9305
PM7_Electronigativity_ev	7.9305
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	8.427285307517085
OPENEYE_Name	[(3~{S})-1-(4-chlorophenyl)-2-oxo-pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3C(=O)N(CC3)c4ccc(cc4)Cl
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1C[NH2+][C@H]1CCN(C1=O)c1ccc(cc1)Cl
InChI	1/C22H20ClN5O/c23-18-5-7-19(8-6-18)28-10-9-21(22(28)29)26-13-20-12-25-15-27(20)14-17-3-1-16(11-24)2-4-17/h1-8,12,15,21,26H,9-10,13-14H2/p+1/fC22H21ClN5O/h26H/q+1
InChI_3D	1S/C22H20ClN5O/c23-18-5-7-19(8-6-18)28-10-9-21(22(28)29)26-13-20-12-25-15-27(20)14-17-3-1-16(11-24)2-4-17/h1-8,12,15,21,26H,9-10,13-14H2/p+1/t21-/m0/s1
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,18,19,1,10,22,21,11,12,13,15,14,16,20,17,29,23,24,27,25,26,28/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;;s1s2d3;s4d5;s6d7;s8d9;d10;;;s18;s17s18;s13;s16;t1;s10d11;s11s16s21;s14s17s19;s20s22;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s21;s22;s22;s27;s27;/rC:.493,6.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-5.0672,-.7094,0;-6.5729,.1526,0;-5.5666,-1.5817,0;-7.0724,-.7197,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-5.5729,.1534,0;-6.5717,-1.5913,0;-.3065,.9519,0;-4.0818,1.1314,0;-4.7418,2.6082,0;-5.4863,1.9383,0;-3.8734,2.1093,0;.4992,2.5426,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0761,1.0212,0;-2.2089,1.5692,0;-3.4108,.3899,0;-7.0686,-2.4592,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-4.5672,-.7068,0;-6.8239,.5851,0;-5.3138,-2.0131,0;-7.5724,-.7201,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.1135,2.9426,0;-4.4484,3.0131,0;-5.919,1.6878,0;-5.7804,2.3427,0;-3.6706,2.5664,0;.9992,2.5434,0;-.0008,2.5418,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;
Duplicates	CHEMBL101561_p7;CHEMBL1796647_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101561_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101561_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101561_p7.sdf