CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192466 (2534852)

Formula C₂₁H₂₃N₃O₂

MW 349.43

InChIKey BHRZATNTEHOADC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.6606

PSA 52.65

MR 110.823

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.47983

PM7_Total_Energy_ev -4038.07247

PM7_Electronic_Energy_ev -33143.37193

PM7_Dipole_Debye 5.21493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 365.48

PM7_COSMO_Volue_cubic_ang 432.11

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 2.3651247245099176

OPENEYE_Name 8-benzoyl-3-benzyl-2,3,8-triazaspiro[4.5]decan-4-one

SMILES c1ccc(cc1)C(=O)N2CCC3(C(=O)N(NC3)Cc4ccccc4)CC2

Canonical_SMILES O=C(c1ccccc1)N1CCC2(CC1)CNN(C2=O)Cc1ccccc1

InChI 1/C21H23N3O2/c25-19(18-9-5-2-6-10-18)23-13-11-21(12-14-23)16-22-24(20(21)26)15-17-7-3-1-4-8-17/h1-10,22H,11-16H2

InChI_3D 1S/C21H23N3O2/c25-19(18-9-5-2-6-10-18)23-13-11-21(12-14-23)16-22-24(20(21)26)15-17-7-3-1-4-8-17/h1-10,22H,11-16H2

AuxInfo 1/0/N:2,1,5,6,3,4,9,10,7,8,15,16,17,18,21,19,12,11,14,13,20,22,24,23,26,25/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;;;s15;s16;;s13s15s16s19;s12;s19;s13s21s22;s14s17s18;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;/rC:-2.8847,3.2526,0;6.8312,-2.8426,0;-1.8847,3.2569,0;-3.3861,2.3873,0;5.9209,-3.2566,0;6.9337,-1.8479,0;-1.3809,2.387,0;-2.8822,1.5175,0;5.1047,-2.6698,0;6.1175,-1.2611,0;-1.8771,1.5129,0;5.1989,-1.6691,0;2.617,-.8182,0;-1,-.0014,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;2.0197,-.0049,0;4.3869,-1.0853,0;3.57,.5074,0;3.575,-.5016,0;;2.3128,-1.7708,0;-1.4988,-.8681,0;-3.1353,3.6852,0;7.2372,-3.1345,0;-1.636,3.6906,0;-3.8861,2.3873,0;5.8718,-3.7542,0;7.3897,-1.6429,0;-.8809,2.3892,0;-3.1329,1.0848,0;4.6496,-2.8768,0;6.1687,-.7637,0;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;2.1746,1.0622,0;2.8099,1.2722,0;4.0951,-1.4913,0;4.6788,-.6794,0;3.973,.8033,0;

Duplicates CHEMBL5192466

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192466.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192466.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192466.sdf

Formula	C₂₁H₂₃N₃O₂
MW	349.43
InChIKey	BHRZATNTEHOADC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.6606
PSA	52.65
MR	110.823
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.47983
PM7_Total_Energy_ev	-4038.07247
PM7_Electronic_Energy_ev	-33143.37193
PM7_Dipole_Debye	5.21493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	365.48
PM7_COSMO_Volue_cubic_ang	432.11
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	2.3651247245099176
OPENEYE_Name	8-benzoyl-3-benzyl-2,3,8-triazaspiro[4.5]decan-4-one
SMILES	c1ccc(cc1)C(=O)N2CCC3(C(=O)N(NC3)Cc4ccccc4)CC2
Canonical_SMILES	O=C(c1ccccc1)N1CCC2(CC1)CNN(C2=O)Cc1ccccc1
InChI	1/C21H23N3O2/c25-19(18-9-5-2-6-10-18)23-13-11-21(12-14-23)16-22-24(20(21)26)15-17-7-3-1-4-8-17/h1-10,22H,11-16H2
InChI_3D	1S/C21H23N3O2/c25-19(18-9-5-2-6-10-18)23-13-11-21(12-14-23)16-22-24(20(21)26)15-17-7-3-1-4-8-17/h1-10,22H,11-16H2
AuxInfo	1/0/N:2,1,5,6,3,4,9,10,7,8,15,16,17,18,21,19,12,11,14,13,20,22,24,23,26,25/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;;;s15;s16;;s13s15s16s19;s12;s19;s13s21s22;s14s17s18;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;/rC:-2.8847,3.2526,0;6.8312,-2.8426,0;-1.8847,3.2569,0;-3.3861,2.3873,0;5.9209,-3.2566,0;6.9337,-1.8479,0;-1.3809,2.387,0;-2.8822,1.5175,0;5.1047,-2.6698,0;6.1175,-1.2611,0;-1.8771,1.5129,0;5.1989,-1.6691,0;2.617,-.8182,0;-1,-.0014,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;2.0197,-.0049,0;4.3869,-1.0853,0;3.57,.5074,0;3.575,-.5016,0;;2.3128,-1.7708,0;-1.4988,-.8681,0;-3.1353,3.6852,0;7.2372,-3.1345,0;-1.636,3.6906,0;-3.8861,2.3873,0;5.8718,-3.7542,0;7.3897,-1.6429,0;-.8809,2.3892,0;-3.1329,1.0848,0;4.6496,-2.8768,0;6.1687,-.7637,0;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;2.1746,1.0622,0;2.8099,1.2722,0;4.0951,-1.4913,0;4.6788,-.6794,0;3.973,.8033,0;
Duplicates	CHEMBL5192466
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192466.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192466.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192466.sdf