CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109172_p0 (9833)

Formula C₁₈H₃₁N₃O₂

MW 321.46

InChIKey WASRRYHLDQAOKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

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 2.05

logP 1.5355

PSA 43.86

MR 103.169

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.62163

PM7_Total_Energy_ev -3779.18611

PM7_Electronic_Energy_ev -32637.15205

PM7_Dipole_Debye 1.69759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev 0.416

PM7_COSMO_Area_square_ang 351.49

PM7_COSMO_Volue_cubic_ang 423.04

PM7_Electron_Affinity_ev -0.416

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 8.967

PM7_Global_Hardness_ev 4.4835

PM7_Global_Softness_ev 0.2230400356864057

PM7_Chemical_Potential_ev -4.0675

PM7_Electronigativity_ev 4.0675

PM7_Back_Donation_Energy_ev -1.120875

PM7_Electrophilicity_ev 1.8450492082078733

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

SMILES C1(=O)C2(CCN(CC2)C)N(CN1CC(=O)C)CC3CCCCC3

Canonical_SMILES CN1CCC2(CC1)N(CC1CCCCC1)CN(C2=O)CC(=O)C

InChI 1/C18H31N3O2/c1-15(22)12-20-14-21(13-16-6-4-3-5-7-16)18(17(20)23)8-10-19(2)11-9-18/h16H,3-14H2,1-2H3

InChI_3D 1S/C18H31N3O2/c1-15(22)12-20-14-21(13-16-6-4-3-5-7-16)18(17(20)23)8-10-19(2)11-9-18/h16H,3-14H2,1-2H3

AuxInfo 1/0/N:15,16,3,4,5,6,7,8,9,10,11,17,18,12,2,13,1,14,20,19,21,23,22/E:(4,5)(6,7)(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s8;s9;;s6s7;s1s8s9;s2;;s2;s13;s1s12s17;s10s11s16;s12s14s18;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:2.617,-.8182,0;5.1989,-1.6691,0;2.2582,6.0039,0;2.8785,5.2196,0;1.2679,5.8647,0;2.5048,4.2864,0;.8942,4.9315,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;1.5107,4.1377,0;2.0197,-.0049,0;5.0993,-2.6641,0;-1,-.0014,0;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;2.1027,6.4792,0;2.6987,6.2404,0;3.2113,5.5928,0;3.3036,4.9563,0;.7786,5.9676,0;1.2848,6.3644,0;2.9944,4.1849,0;2.4908,3.7866,0;.5593,4.5603,0;.4699,5.1961,0;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;1.0695,3.9025,0;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;4.0951,-1.4913,0;4.6788,-.6794,0;2.5345,2.6329,0;1.585,2.3192,0;

Duplicates CHEMBL109172_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109172_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109172_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109172_p0.sdf

Formula	C₁₈H₃₁N₃O₂
MW	321.46
InChIKey	WASRRYHLDQAOKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
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	2.05
logP	1.5355
PSA	43.86
MR	103.169
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.62163
PM7_Total_Energy_ev	-3779.18611
PM7_Electronic_Energy_ev	-32637.15205
PM7_Dipole_Debye	1.69759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	0.416
PM7_COSMO_Area_square_ang	351.49
PM7_COSMO_Volue_cubic_ang	423.04
PM7_Electron_Affinity_ev	-0.416
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	8.967
PM7_Global_Hardness_ev	4.4835
PM7_Global_Softness_ev	0.2230400356864057
PM7_Chemical_Potential_ev	-4.0675
PM7_Electronigativity_ev	4.0675
PM7_Back_Donation_Energy_ev	-1.120875
PM7_Electrophilicity_ev	1.8450492082078733
OPENEYE_Name	(1~{R})-3-acetonyl-1-(cyclohexylmethyl)-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES	C1(=O)C2(CCN(CC2)C)N(CN1CC(=O)C)CC3CCCCC3
Canonical_SMILES	CN1CCC2(CC1)N(CC1CCCCC1)CN(C2=O)CC(=O)C
InChI	1/C18H31N3O2/c1-15(22)12-20-14-21(13-16-6-4-3-5-7-16)18(17(20)23)8-10-19(2)11-9-18/h16H,3-14H2,1-2H3
InChI_3D	1S/C18H31N3O2/c1-15(22)12-20-14-21(13-16-6-4-3-5-7-16)18(17(20)23)8-10-19(2)11-9-18/h16H,3-14H2,1-2H3
AuxInfo	1/0/N:15,16,3,4,5,6,7,8,9,10,11,17,18,12,2,13,1,14,20,19,21,23,22/E:(4,5)(6,7)(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s8;s9;;s6s7;s1s8s9;s2;;s2;s13;s1s12s17;s10s11s16;s12s14s18;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:2.617,-.8182,0;5.1989,-1.6691,0;2.2582,6.0039,0;2.8785,5.2196,0;1.2679,5.8647,0;2.5048,4.2864,0;.8942,4.9315,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;1.5107,4.1377,0;2.0197,-.0049,0;5.0993,-2.6641,0;-1,-.0014,0;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;2.1027,6.4792,0;2.6987,6.2404,0;3.2113,5.5928,0;3.3036,4.9563,0;.7786,5.9676,0;1.2848,6.3644,0;2.9944,4.1849,0;2.4908,3.7866,0;.5593,4.5603,0;.4699,5.1961,0;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;1.0695,3.9025,0;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;4.0951,-1.4913,0;4.6788,-.6794,0;2.5345,2.6329,0;1.585,2.3192,0;
Duplicates	CHEMBL109172_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109172_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109172_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109172_p0.sdf