CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198366 (2541287)

Formula C₂₂H₂₃N₃O₃

MW 377.44

InChIKey RVXRLPMYLUTRPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.5693

PSA 60.93

MR 116.612

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.12144

PM7_Total_Energy_ev -4457.34113

PM7_Electronic_Energy_ev -37977.36513

PM7_Dipole_Debye 3.38076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 378.27

PM7_COSMO_Volue_cubic_ang 454.41

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 9.049

PM7_Global_Hardness_ev 4.5245

PM7_Global_Softness_ev 0.22101889711570338

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.131125

PM7_Electrophilicity_ev 2.613949856337717

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

SMILES c1ccc(cc1)C(=O)N2CCC3(C(=O)N(C(=O)N3C)Cc4ccccc4)CC2

Canonical_SMILES O=C(c1ccccc1)N1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccccc1

InChI 1/C22H23N3O3/c1-23-21(28)25(16-17-8-4-2-5-9-17)20(27)22(23)12-14-24(15-13-22)19(26)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3

InChI_3D 1S/C22H23N3O3/c1-23-21(28)25(16-17-8-4-2-5-9-17)20(27)22(23)12-14-24(15-13-22)19(26)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3

AuxInfo 1/0/N:21,2,1,5,6,3,4,9,10,7,8,16,17,18,19,22,12,11,15,13,14,20,24,25,23,28,26,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;;;s16;s17;s13s16s17;;s12;s13s14s22;s14s20s21;s15s18s19;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;/rC:-2.8847,3.2526,0;6.8027,2.8808,0;-1.8847,3.2569,0;-3.3861,2.3873,0;6.9151,1.8871,0;5.8883,3.2856,0;-1.3809,2.387,0;-2.8822,1.5175,0;6.1048,1.2922,0;5.078,2.6908,0;-1.8771,1.5129,0;5.1822,1.691,0;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;2.0847,-2.4853,0;4.3761,1.0992,0;3.57,.5074,0;2.617,-.8182,0;;2.2951,1.7639,0;4.3869,-1.0853,0;-1.4988,-.8681,0;-3.1353,3.6852,0;7.2057,3.1767,0;-1.636,3.6906,0;-3.8861,2.3873,0;7.3731,1.6867,0;5.8343,3.7827,0;-.8809,2.3892,0;-3.1329,1.0848,0;6.161,.7954,0;4.6208,2.8932,0;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;2.561,-2.6374,0;1.6084,-2.3332,0;1.9326,-2.9616,0;4.672,.6962,0;4.0802,1.5022,0;

Duplicates CHEMBL5198366

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198366.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198366.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198366.sdf

Formula	C₂₂H₂₃N₃O₃
MW	377.44
InChIKey	RVXRLPMYLUTRPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.5693
PSA	60.93
MR	116.612
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.12144
PM7_Total_Energy_ev	-4457.34113
PM7_Electronic_Energy_ev	-37977.36513
PM7_Dipole_Debye	3.38076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	378.27
PM7_COSMO_Volue_cubic_ang	454.41
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	9.049
PM7_Global_Hardness_ev	4.5245
PM7_Global_Softness_ev	0.22101889711570338
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.131125
PM7_Electrophilicity_ev	2.613949856337717
OPENEYE_Name	8-benzoyl-3-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILES	c1ccc(cc1)C(=O)N2CCC3(C(=O)N(C(=O)N3C)Cc4ccccc4)CC2
Canonical_SMILES	O=C(c1ccccc1)N1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccccc1
InChI	1/C22H23N3O3/c1-23-21(28)25(16-17-8-4-2-5-9-17)20(27)22(23)12-14-24(15-13-22)19(26)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3
InChI_3D	1S/C22H23N3O3/c1-23-21(28)25(16-17-8-4-2-5-9-17)20(27)22(23)12-14-24(15-13-22)19(26)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3
AuxInfo	1/0/N:21,2,1,5,6,3,4,9,10,7,8,16,17,18,19,22,12,11,15,13,14,20,24,25,23,28,26,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;;;s16;s17;s13s16s17;;s12;s13s14s22;s14s20s21;s15s18s19;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;/rC:-2.8847,3.2526,0;6.8027,2.8808,0;-1.8847,3.2569,0;-3.3861,2.3873,0;6.9151,1.8871,0;5.8883,3.2856,0;-1.3809,2.387,0;-2.8822,1.5175,0;6.1048,1.2922,0;5.078,2.6908,0;-1.8771,1.5129,0;5.1822,1.691,0;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;2.0847,-2.4853,0;4.3761,1.0992,0;3.57,.5074,0;2.617,-.8182,0;;2.2951,1.7639,0;4.3869,-1.0853,0;-1.4988,-.8681,0;-3.1353,3.6852,0;7.2057,3.1767,0;-1.636,3.6906,0;-3.8861,2.3873,0;7.3731,1.6867,0;5.8343,3.7827,0;-.8809,2.3892,0;-3.1329,1.0848,0;6.161,.7954,0;4.6208,2.8932,0;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;2.561,-2.6374,0;1.6084,-2.3332,0;1.9326,-2.9616,0;4.672,.6962,0;4.0802,1.5022,0;
Duplicates	CHEMBL5198366
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198366.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198366.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198366.sdf