CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112161_p0 (13308)

Formula C₁₈H₂₅N₃O

MW 299.42

InChIKey ZKFXRTQPDWLBDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.8847

PSA 26.79

MR 99.523

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.59565

PM7_Total_Energy_ev -3402.41826

PM7_Electronic_Energy_ev -28002.37446

PM7_Dipole_Debye 4.5235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.466

PM7_LUMO_Energy_ev 0.274

PM7_COSMO_Area_square_ang 321.61

PM7_COSMO_Volue_cubic_ang 375

PM7_Electron_Affinity_ev -0.274

PM7_Ionization_Energy_ev 8.466

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.096

PM7_Electronigativity_ev 4.096

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 1.9195899313501144

OPENEYE_Name 1-[(1~{R},5~{S})-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenyl-imidazolidin-2-one

SMILES c1ccc(cc1)N2C(=O)N(CC2)C3CC4CCCC(C3)N4C

Canonical_SMILES CN1[C@@H]2CCC[C@H]1C[C@@H](C2)N1CCN(C1=O)c1ccccc1

InChI 1/C18H25N3O/c1-19-15-8-5-9-16(19)13-17(12-15)21-11-10-20(18(21)22)14-6-3-2-4-7-14/h2-4,6-7,15-17H,5,8-13H2,1H3

InChI_3D 1S/C18H25N3O/c1-19-15-8-5-9-16(19)13-17(12-15)21-11-10-20(18(21)22)14-6-3-2-4-7-14/h2-4,6-7,15-17H,5,8-13H2,1H3/t15-,16+,17-

AuxInfo 1/0/N:18,1,2,3,8,4,5,9,10,13,14,11,12,6,15,16,17,7,21,19,20,22/E:(3,4)(6,7)(8,9)(12,13)(15,16)/rA:47cCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;;s13;s9s11;s10s12;s11s12;;s6s7s13;s7s14s17;s15s16s18;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;/rC:-5.7234,-5.3873,0;-6.426,-4.6757,0;-4.7544,-5.1404,0;-6.1567,-3.7072,0;-4.4851,-4.1719,0;-5.1849,-3.4504,0;-3.9782,-2.1379,0;;-.4065,.9296,0;-.3714,-.9285,0;-2.2848,.9024,0;-2.2483,-.9718,0;-5.5408,-1.7036,0;-4.9871,-.8708,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-2.6548,-.0422,0;.784,.0107,0;-4.917,-2.487,0;-4.0222,-1.1344,0;-.9657,-.0215,0;-3.1448,-2.6905,0;-5.8574,-5.8691,0;-6.9099,-4.8012,0;-4.4047,-5.4978,0;-6.508,-3.3514,0;-4.0006,-4.0485,0;.3914,.3111,0;.4011,-.2985,0;-.3497,1.4264,0;.0879,1.0039,0;.1253,-.9857,0;-.296,-1.4228,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-5.8976,-2.0539,0;-5.9262,-1.385,0;-5.4305,-.6399,0;-4.8047,-.4053,0;-1.3609,1.8041,0;-1.287,-1.8395,0;-3.0573,.2544,0;.7748,.5107,0;.7932,-.4892,0;1.2839,.0199,0;

Duplicates CHEMBL112161_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112161_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112161_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112161_p0.sdf

Formula	C₁₈H₂₅N₃O
MW	299.42
InChIKey	ZKFXRTQPDWLBDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.8847
PSA	26.79
MR	99.523
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.59565
PM7_Total_Energy_ev	-3402.41826
PM7_Electronic_Energy_ev	-28002.37446
PM7_Dipole_Debye	4.5235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.466
PM7_LUMO_Energy_ev	0.274
PM7_COSMO_Area_square_ang	321.61
PM7_COSMO_Volue_cubic_ang	375
PM7_Electron_Affinity_ev	-0.274
PM7_Ionization_Energy_ev	8.466
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.096
PM7_Electronigativity_ev	4.096
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	1.9195899313501144
OPENEYE_Name	1-[(1~{R},5~{S})-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenyl-imidazolidin-2-one
SMILES	c1ccc(cc1)N2C(=O)N(CC2)C3CC4CCCC(C3)N4C
Canonical_SMILES	CN1[C@@H]2CCC[C@H]1C[C@@H](C2)N1CCN(C1=O)c1ccccc1
InChI	1/C18H25N3O/c1-19-15-8-5-9-16(19)13-17(12-15)21-11-10-20(18(21)22)14-6-3-2-4-7-14/h2-4,6-7,15-17H,5,8-13H2,1H3
InChI_3D	1S/C18H25N3O/c1-19-15-8-5-9-16(19)13-17(12-15)21-11-10-20(18(21)22)14-6-3-2-4-7-14/h2-4,6-7,15-17H,5,8-13H2,1H3/t15-,16+,17-
AuxInfo	1/0/N:18,1,2,3,8,4,5,9,10,13,14,11,12,6,15,16,17,7,21,19,20,22/E:(3,4)(6,7)(8,9)(12,13)(15,16)/rA:47cCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;;s13;s9s11;s10s12;s11s12;;s6s7s13;s7s14s17;s15s16s18;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;/rC:-5.7234,-5.3873,0;-6.426,-4.6757,0;-4.7544,-5.1404,0;-6.1567,-3.7072,0;-4.4851,-4.1719,0;-5.1849,-3.4504,0;-3.9782,-2.1379,0;;-.4065,.9296,0;-.3714,-.9285,0;-2.2848,.9024,0;-2.2483,-.9718,0;-5.5408,-1.7036,0;-4.9871,-.8708,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-2.6548,-.0422,0;.784,.0107,0;-4.917,-2.487,0;-4.0222,-1.1344,0;-.9657,-.0215,0;-3.1448,-2.6905,0;-5.8574,-5.8691,0;-6.9099,-4.8012,0;-4.4047,-5.4978,0;-6.508,-3.3514,0;-4.0006,-4.0485,0;.3914,.3111,0;.4011,-.2985,0;-.3497,1.4264,0;.0879,1.0039,0;.1253,-.9857,0;-.296,-1.4228,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-5.8976,-2.0539,0;-5.9262,-1.385,0;-5.4305,-.6399,0;-4.8047,-.4053,0;-1.3609,1.8041,0;-1.287,-1.8395,0;-3.0573,.2544,0;.7748,.5107,0;.7932,-.4892,0;1.2839,.0199,0;
Duplicates	CHEMBL112161_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112161_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112161_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112161_p0.sdf