CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109123_p0 (9778)

Formula C₁₉H₂₇N₃O₂

MW 329.44

InChIKey RHHBVWHKHKQQTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.1979

PSA 43.86

MR 105.735

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.28902

PM7_Total_Energy_ev -3847.19439

PM7_Electronic_Energy_ev -32049.52315

PM7_Dipole_Debye 1.7673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 363.82

PM7_COSMO_Volue_cubic_ang 423.87

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 8.744

PM7_Global_Hardness_ev 4.372

PM7_Global_Softness_ev 0.22872827081427263

PM7_Chemical_Potential_ev -4.199

PM7_Electronigativity_ev 4.199

PM7_Back_Donation_Energy_ev -1.093

PM7_Electrophilicity_ev 2.0164228042086

OPENEYE_Name (1~{R})-3-acetonyl-8-methyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one

SMILES c1ccc(cc1)CCN2CN(C(=O)C23CCN(CC3)C)CC(=O)C

Canonical_SMILES CN1CCC2(CC1)N(CCc1ccccc1)CN(C2=O)CC(=O)C

InChI 1/C19H27N3O2/c1-16(23)14-21-15-22(11-8-17-6-4-3-5-7-17)19(18(21)24)9-12-20(2)13-10-19/h3-7H,8-15H2,1-2H3

InChI_3D 1S/C19H27N3O2/c1-16(23)14-21-15-22(11-8-17-6-4-3-5-7-17)19(18(21)24)9-12-20(2)13-10-19/h3-7H,8-15H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,17,9,10,19,11,12,18,13,8,6,7,14,21,20,22,24,23/E:(4,5)(6,7)(9,10)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;s7s9s10;s8;;s6;s8;s17;s7s13s18;s11s12s16;s13s14s19;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.8015,6.2839,0;1.7813,6.0837,0;.1339,5.5394,0;2.0967,5.1293,0;.4493,4.585,0;1.4323,4.3751,0;2.617,-.8182,0;5.1989,-1.6691,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;5.0993,-2.6641,0;-1,-.0014,0;1.746,3.4255,0;4.3869,-1.0853,0;2.0598,2.476,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;.6447,6.7587,0;2.1135,6.4575,0;-.3555,5.6416,0;2.5866,5.0292,0;.1155,4.2127,0;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;3.6715,.997,0;4.0675,.4576,0;5.5968,-2.7139,0;4.6018,-2.6143,0;5.0495,-3.1616,0;-.9993,-.5014,0;-1.5,-.0021,0;-1.0007,.4986,0;2.2208,3.5824,0;1.2713,3.2687,0;4.0951,-1.4913,0;4.6788,-.6794,0;2.5345,2.6329,0;1.585,2.3192,0;

Duplicates CHEMBL109123_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109123_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109123_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109123_p0.sdf

Formula	C₁₉H₂₇N₃O₂
MW	329.44
InChIKey	RHHBVWHKHKQQTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.1979
PSA	43.86
MR	105.735
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.28902
PM7_Total_Energy_ev	-3847.19439
PM7_Electronic_Energy_ev	-32049.52315
PM7_Dipole_Debye	1.7673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	363.82
PM7_COSMO_Volue_cubic_ang	423.87
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	8.744
PM7_Global_Hardness_ev	4.372
PM7_Global_Softness_ev	0.22872827081427263
PM7_Chemical_Potential_ev	-4.199
PM7_Electronigativity_ev	4.199
PM7_Back_Donation_Energy_ev	-1.093
PM7_Electrophilicity_ev	2.0164228042086
OPENEYE_Name	(1~{R})-3-acetonyl-8-methyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILES	c1ccc(cc1)CCN2CN(C(=O)C23CCN(CC3)C)CC(=O)C
Canonical_SMILES	CN1CCC2(CC1)N(CCc1ccccc1)CN(C2=O)CC(=O)C
InChI	1/C19H27N3O2/c1-16(23)14-21-15-22(11-8-17-6-4-3-5-7-17)19(18(21)24)9-12-20(2)13-10-19/h3-7H,8-15H2,1-2H3
InChI_3D	1S/C19H27N3O2/c1-16(23)14-21-15-22(11-8-17-6-4-3-5-7-17)19(18(21)24)9-12-20(2)13-10-19/h3-7H,8-15H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,17,9,10,19,11,12,18,13,8,6,7,14,21,20,22,24,23/E:(4,5)(6,7)(9,10)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;s7s9s10;s8;;s6;s8;s17;s7s13s18;s11s12s16;s13s14s19;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.8015,6.2839,0;1.7813,6.0837,0;.1339,5.5394,0;2.0967,5.1293,0;.4493,4.585,0;1.4323,4.3751,0;2.617,-.8182,0;5.1989,-1.6691,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;5.0993,-2.6641,0;-1,-.0014,0;1.746,3.4255,0;4.3869,-1.0853,0;2.0598,2.476,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;.6447,6.7587,0;2.1135,6.4575,0;-.3555,5.6416,0;2.5866,5.0292,0;.1155,4.2127,0;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;3.6715,.997,0;4.0675,.4576,0;5.5968,-2.7139,0;4.6018,-2.6143,0;5.0495,-3.1616,0;-.9993,-.5014,0;-1.5,-.0021,0;-1.0007,.4986,0;2.2208,3.5824,0;1.2713,3.2687,0;4.0951,-1.4913,0;4.6788,-.6794,0;2.5345,2.6329,0;1.585,2.3192,0;
Duplicates	CHEMBL109123_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109123_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109123_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109123_p0.sdf