CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102426_p0 (2574)

Formula C₂₂H₃₂N₂O₂

MW 356.51

InChIKey PGZRDDYTKFZSFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.1915

PSA 32.78

MR 108.201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.22071

PM7_Total_Energy_ev -4097.2635

PM7_Electronic_Energy_ev -37582.43869

PM7_Dipole_Debye 2.18655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev 0.307

PM7_COSMO_Area_square_ang 379.31

PM7_COSMO_Volue_cubic_ang 464.91

PM7_Electron_Affinity_ev -0.307

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 8.78

PM7_Global_Hardness_ev 4.39

PM7_Global_Softness_ev 0.22779043280182232

PM7_Chemical_Potential_ev -4.083

PM7_Electronigativity_ev 4.083

PM7_Back_Donation_Energy_ev -1.0975

PM7_Electrophilicity_ev 1.8987345102505695

OPENEYE_Name ~{N}-methyl-2-phenyl-~{N}-[(5~{S},7~{R},8~{R})-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

SMILES c1ccc(cc1)CC(=O)N(C2CCC3(CCCO3)CC2N4CCCC4)C

Canonical_SMILES O=C(N([C@@H]1CC[C@@]2(C[C@H]1N1CCCC1)CCCO2)C)Cc1ccccc1

InChI 1/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3

InChI_3D 1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m1/s1

AuxInfo 1/0/N:21,1,2,3,8,9,10,4,5,11,12,13,15,16,17,22,14,6,19,18,7,20,24,23,25,26/E:(3,4)(5,6)(8,9)(13,14)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s10;s11;;s8;s9;s10;s14;s11s18;s12s13s14;;s6s7;s15s16s18;s7s19s21;d7;s17s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;/rC:4.1791,9.611,0;4.5283,8.6739,0;3.1939,9.7829,0;3.8858,7.9009,0;2.5515,9.0098,0;2.8941,8.0649,0;1.6158,6.5267,0;;1.0015,0,0;-2.5814,3.1156,0;.1916,5.009,0;-1.5812,2.9824,0;-.8017,4.8316,0;-.4952,3.1152,0;-.3065,.9518,0;1.3133,.9518,0;-2.7637,4.108,0;.4981,3.2926,0;.8438,4.2428,0;-1.1453,3.8925,0;2.9479,5.4197,0;2.255,7.2958,0;.5008,1.5426,0;1.9623,5.5887,0;.6302,6.6957,0;-1.8763,4.5881,0;4.4987,9.9956,0;5.0212,8.5902,0;3.0214,10.2522,0;4.0604,7.4323,0;2.0589,9.0957,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.5953,2.6158,0;-3.0799,3.0772,0;.0188,5.4782,0;.6232,5.2614,0;-1.1102,2.8147,0;-1.6987,2.4964,0;-1.2941,4.9187,0;-.8022,5.3316,0;-.3237,2.6455,0;-.9282,2.8653,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.2434,3.9668,0;-2.9544,4.5702,0;.9906,3.2062,0;1.2774,3.9938,0;2.8634,4.9269,0;3.0324,5.9125,0;3.4407,5.3352,0;2.6395,6.9762,0;1.8704,7.6154,0;

Duplicates CHEMBL102426_p0;CHEMBL226997_p0;CHEMBL440765_p0;CHEMBL1553428_p0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102426_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102426_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102426_p0.sdf

Formula	C₂₂H₃₂N₂O₂
MW	356.51
InChIKey	PGZRDDYTKFZSFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.1915
PSA	32.78
MR	108.201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.22071
PM7_Total_Energy_ev	-4097.2635
PM7_Electronic_Energy_ev	-37582.43869
PM7_Dipole_Debye	2.18655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	0.307
PM7_COSMO_Area_square_ang	379.31
PM7_COSMO_Volue_cubic_ang	464.91
PM7_Electron_Affinity_ev	-0.307
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	8.78
PM7_Global_Hardness_ev	4.39
PM7_Global_Softness_ev	0.22779043280182232
PM7_Chemical_Potential_ev	-4.083
PM7_Electronigativity_ev	4.083
PM7_Back_Donation_Energy_ev	-1.0975
PM7_Electrophilicity_ev	1.8987345102505695
OPENEYE_Name	~{N}-methyl-2-phenyl-~{N}-[(5~{S},7~{R},8~{R})-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
SMILES	c1ccc(cc1)CC(=O)N(C2CCC3(CCCO3)CC2N4CCCC4)C
Canonical_SMILES	O=C(N([C@@H]1CC[C@@]2(C[C@H]1N1CCCC1)CCCO2)C)Cc1ccccc1
InChI	1/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3
InChI_3D	1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m1/s1
AuxInfo	1/0/N:21,1,2,3,8,9,10,4,5,11,12,13,15,16,17,22,14,6,19,18,7,20,24,23,25,26/E:(3,4)(5,6)(8,9)(13,14)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s10;s11;;s8;s9;s10;s14;s11s18;s12s13s14;;s6s7;s15s16s18;s7s19s21;d7;s17s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;/rC:4.1791,9.611,0;4.5283,8.6739,0;3.1939,9.7829,0;3.8858,7.9009,0;2.5515,9.0098,0;2.8941,8.0649,0;1.6158,6.5267,0;;1.0015,0,0;-2.5814,3.1156,0;.1916,5.009,0;-1.5812,2.9824,0;-.8017,4.8316,0;-.4952,3.1152,0;-.3065,.9518,0;1.3133,.9518,0;-2.7637,4.108,0;.4981,3.2926,0;.8438,4.2428,0;-1.1453,3.8925,0;2.9479,5.4197,0;2.255,7.2958,0;.5008,1.5426,0;1.9623,5.5887,0;.6302,6.6957,0;-1.8763,4.5881,0;4.4987,9.9956,0;5.0212,8.5902,0;3.0214,10.2522,0;4.0604,7.4323,0;2.0589,9.0957,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.5953,2.6158,0;-3.0799,3.0772,0;.0188,5.4782,0;.6232,5.2614,0;-1.1102,2.8147,0;-1.6987,2.4964,0;-1.2941,4.9187,0;-.8022,5.3316,0;-.3237,2.6455,0;-.9282,2.8653,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.2434,3.9668,0;-2.9544,4.5702,0;.9906,3.2062,0;1.2774,3.9938,0;2.8634,4.9269,0;3.0324,5.9125,0;3.4407,5.3352,0;2.6395,6.9762,0;1.8704,7.6154,0;
Duplicates	CHEMBL102426_p0;CHEMBL226997_p0;CHEMBL440765_p0;CHEMBL1553428_p0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102426_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102426_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102426_p0.sdf