CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197587 (2540467)

Formula C₂₁H₂₀ClN₃O₃

MW 397.86

InChIKey IMNMERDXXWBEER-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.2714

PSA 69.72

MR 116.72

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.33388

PM7_Total_Energy_ev -4561.1333

PM7_Electronic_Energy_ev -37332.66742

PM7_Dipole_Debye 3.04065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 385.47

PM7_COSMO_Volue_cubic_ang 456.74

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 2.8055593220338984

OPENEYE_Name 8-benzoyl-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

SMILES c1ccc(cc1)C(=O)N2CCC3(C(=O)N(C(=O)N3)Cc4cccc(c4)Cl)CC2

Canonical_SMILES Clc1cccc(c1)CN1C(=O)NC2(C1=O)CCN(CC2)C(=O)c1ccccc1

InChI 1/C21H20ClN3O3/c22-17-8-4-5-15(13-17)14-25-19(27)21(23-20(25)28)9-11-24(12-10-21)18(26)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,23,28)/f/h23H

InChI_3D 1S/C21H20ClN3O3/c22-17-8-4-5-15(13-17)14-25-19(27)21(23-20(25)28)9-11-24(12-10-21)18(26)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,23,28)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,16,17,18,19,9,21,11,10,12,15,13,14,20,28,22,24,23,27,25,26/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;s10;;;s16;s17;s13s16s17;s11;s14s20;s13s14s21;s15s18s19;d13;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;/rC:-2.8847,3.2526,0;-1.8847,3.2569,0;-3.3861,2.3873,0;5.8776,3.2805,0;-1.3809,2.387,0;-2.8822,1.5175,0;5.0741,2.6852,0;6.7985,2.8776,0;6.1031,1.2881,0;-1.8771,1.5129,0;5.1822,1.691,0;6.9159,1.8793,0;2.6088,.8144,0;3.575,-.5016,0;-1,-.0014,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;4.3761,1.0992,0;2.617,-.8182,0;3.57,.5074,0;;2.2951,1.7639,0;4.3869,-1.0853,0;-1.4988,-.8681,0;7.8321,1.4785,0;-3.1353,3.6852,0;-1.636,3.6906,0;-3.8861,2.3873,0;5.8215,3.7774,0;-.8809,2.3892,0;-3.1329,1.0848,0;4.616,2.8856,0;7.2003,3.1753,0;6.1571,.791,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.672,.6962,0;4.0802,1.5022,0;2.4649,-1.2945,0;

Duplicates CHEMBL5197587

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197587.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197587.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197587.sdf

Formula	C₂₁H₂₀ClN₃O₃
MW	397.86
InChIKey	IMNMERDXXWBEER-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.2714
PSA	69.72
MR	116.72
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.33388
PM7_Total_Energy_ev	-4561.1333
PM7_Electronic_Energy_ev	-37332.66742
PM7_Dipole_Debye	3.04065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	385.47
PM7_COSMO_Volue_cubic_ang	456.74
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	2.8055593220338984
OPENEYE_Name	8-benzoyl-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILES	c1ccc(cc1)C(=O)N2CCC3(C(=O)N(C(=O)N3)Cc4cccc(c4)Cl)CC2
Canonical_SMILES	Clc1cccc(c1)CN1C(=O)NC2(C1=O)CCN(CC2)C(=O)c1ccccc1
InChI	1/C21H20ClN3O3/c22-17-8-4-5-15(13-17)14-25-19(27)21(23-20(25)28)9-11-24(12-10-21)18(26)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,23,28)/f/h23H
InChI_3D	1S/C21H20ClN3O3/c22-17-8-4-5-15(13-17)14-25-19(27)21(23-20(25)28)9-11-24(12-10-21)18(26)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,23,28)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,16,17,18,19,9,21,11,10,12,15,13,14,20,28,22,24,23,27,25,26/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;s10;;;s16;s17;s13s16s17;s11;s14s20;s13s14s21;s15s18s19;d13;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;/rC:-2.8847,3.2526,0;-1.8847,3.2569,0;-3.3861,2.3873,0;5.8776,3.2805,0;-1.3809,2.387,0;-2.8822,1.5175,0;5.0741,2.6852,0;6.7985,2.8776,0;6.1031,1.2881,0;-1.8771,1.5129,0;5.1822,1.691,0;6.9159,1.8793,0;2.6088,.8144,0;3.575,-.5016,0;-1,-.0014,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;4.3761,1.0992,0;2.617,-.8182,0;3.57,.5074,0;;2.2951,1.7639,0;4.3869,-1.0853,0;-1.4988,-.8681,0;7.8321,1.4785,0;-3.1353,3.6852,0;-1.636,3.6906,0;-3.8861,2.3873,0;5.8215,3.7774,0;-.8809,2.3892,0;-3.1329,1.0848,0;4.616,2.8856,0;7.2003,3.1753,0;6.1571,.791,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.672,.6962,0;4.0802,1.5022,0;2.4649,-1.2945,0;
Duplicates	CHEMBL5197587
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197587.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197587.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197587.sdf