CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196637 (2539453)

Formula C₂₂H₃₀N₂O₂

MW 354.49

InChIKey KBEYIKSXXBBQSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.5974

PSA 40.62

MR 111.155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.52465

PM7_Total_Energy_ev -4071.34038

PM7_Electronic_Energy_ev -35731.32116

PM7_Dipole_Debye 6.61242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 378.36

PM7_COSMO_Volue_cubic_ang 455.41

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 2.3727141691978852

OPENEYE_Name 8-benzoyl-2-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-1-one

SMILES c1ccc(cc1)C(=O)N2CCC3(C(=O)N(CC3)CC4CCCCC4)CC2

Canonical_SMILES O=C1N(CCC21CCN(CC2)C(=O)c1ccccc1)CC1CCCCC1

InChI 1/C22H30N2O2/c25-20(19-9-5-2-6-10-19)23-14-11-22(12-15-23)13-16-24(21(22)26)17-18-7-3-1-4-8-18/h2,5-6,9-10,18H,1,3-4,7-8,11-17H2

InChI_3D 1S/C22H30N2O2/c25-20(19-9-5-2-6-10-19)23-14-11-22(12-15-23)13-16-24(21(22)26)17-18-7-3-1-4-8-18/h2,5-6,9-10,18H,1,3-4,7-8,11-17H2

AuxInfo 1/0/N:9,1,10,11,2,3,12,13,4,5,15,16,14,18,19,17,22,20,6,8,7,21,24,23,26,25/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s9;s9;s10;s11;;;;s14;s15;s16;s12s13;s7s14s15s16;s20;s7s17s22;s8s18s19;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;/rC:-2.8847,3.2526,0;-1.8847,3.2569,0;-3.3861,2.3873,0;-1.3809,2.387,0;-2.8822,1.5175,0;-1.8771,1.5129,0;2.617,-.8182,0;-1,-.0014,0;6.3001,-4.0561,0;5.3372,-3.7861,0;7.0194,-3.3613,0;5.0911,-2.8115,0;6.7732,-2.3867,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;5.8078,-2.1069,0;2.0197,-.0049,0;4.3869,-1.0853,0;3.575,-.5016,0;;2.3128,-1.7708,0;-1.4988,-.8681,0;-3.1353,3.6852,0;-1.636,3.6906,0;-3.8861,2.3873,0;-.8809,2.3892,0;-3.1329,1.0848,0;6.7052,-4.3492,0;6.0827,-4.5064,0;5.2874,-4.2837,0;4.8385,-3.823,0;7.4757,-3.157,0;7.2994,-3.7755,0;4.6353,-3.0172,0;4.8086,-2.399,0;6.826,-1.8895,0;7.272,-2.3513,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;6.0265,-1.6573,0;4.0951,-1.4913,0;4.6788,-.6794,0;

Duplicates CHEMBL5196637

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196637.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196637.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196637.sdf

Formula	C₂₂H₃₀N₂O₂
MW	354.49
InChIKey	KBEYIKSXXBBQSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.5974
PSA	40.62
MR	111.155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.52465
PM7_Total_Energy_ev	-4071.34038
PM7_Electronic_Energy_ev	-35731.32116
PM7_Dipole_Debye	6.61242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	378.36
PM7_COSMO_Volue_cubic_ang	455.41
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	2.3727141691978852
OPENEYE_Name	8-benzoyl-2-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-1-one
SMILES	c1ccc(cc1)C(=O)N2CCC3(C(=O)N(CC3)CC4CCCCC4)CC2
Canonical_SMILES	O=C1N(CCC21CCN(CC2)C(=O)c1ccccc1)CC1CCCCC1
InChI	1/C22H30N2O2/c25-20(19-9-5-2-6-10-19)23-14-11-22(12-15-23)13-16-24(21(22)26)17-18-7-3-1-4-8-18/h2,5-6,9-10,18H,1,3-4,7-8,11-17H2
InChI_3D	1S/C22H30N2O2/c25-20(19-9-5-2-6-10-19)23-14-11-22(12-15-23)13-16-24(21(22)26)17-18-7-3-1-4-8-18/h2,5-6,9-10,18H,1,3-4,7-8,11-17H2
AuxInfo	1/0/N:9,1,10,11,2,3,12,13,4,5,15,16,14,18,19,17,22,20,6,8,7,21,24,23,26,25/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s9;s9;s10;s11;;;;s14;s15;s16;s12s13;s7s14s15s16;s20;s7s17s22;s8s18s19;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;/rC:-2.8847,3.2526,0;-1.8847,3.2569,0;-3.3861,2.3873,0;-1.3809,2.387,0;-2.8822,1.5175,0;-1.8771,1.5129,0;2.617,-.8182,0;-1,-.0014,0;6.3001,-4.0561,0;5.3372,-3.7861,0;7.0194,-3.3613,0;5.0911,-2.8115,0;6.7732,-2.3867,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;5.8078,-2.1069,0;2.0197,-.0049,0;4.3869,-1.0853,0;3.575,-.5016,0;;2.3128,-1.7708,0;-1.4988,-.8681,0;-3.1353,3.6852,0;-1.636,3.6906,0;-3.8861,2.3873,0;-.8809,2.3892,0;-3.1329,1.0848,0;6.7052,-4.3492,0;6.0827,-4.5064,0;5.2874,-4.2837,0;4.8385,-3.823,0;7.4757,-3.157,0;7.2994,-3.7755,0;4.6353,-3.0172,0;4.8086,-2.399,0;6.826,-1.8895,0;7.272,-2.3513,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;6.0265,-1.6573,0;4.0951,-1.4913,0;4.6788,-.6794,0;
Duplicates	CHEMBL5196637
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196637.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196637.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196637.sdf