CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112161_p7 (13309)

Formula C₁₈H₂₆N₃O

MW 300.42

InChIKey ZKFXRTQPDWLBDB-KMWZBOEENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.0989

PSA 27.99

MR 100.486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.52427

PM7_Total_Energy_ev -3409.8728

PM7_Electronic_Energy_ev -28491.96754

PM7_Dipole_Debye 14.32768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.783

PM7_LUMO_Energy_ev -3.305

PM7_COSMO_Area_square_ang 320.11

PM7_COSMO_Volue_cubic_ang 375.3

PM7_Electron_Affinity_ev 3.305

PM7_Ionization_Energy_ev 10.783

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -7.044

PM7_Electronigativity_ev 7.044

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 6.635188018186681

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

SMILES c1ccc(cc1)N2C(=O)N(CC2)C3CC4CCCC(C3)[NH+]4C

Canonical_SMILES O=C1N(CCN1c1ccccc1)[C@@H]1C[C@H]2CCC[C@@H](C1)[N@H+]2C

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/p+1/fC18H26N3O/h19H/q+1

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/p+1/t15-,16+,17-

AuxInfo 1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;.4476,1.0105,0;-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;.7425,.6067,0;.1528,1.4143,0;.8514,1.3053,0;-.5513,-.3013,0;

Duplicates CHEMBL112161_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112161_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112161_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112161_p7.sdf

Formula	C₁₈H₂₆N₃O
MW	300.42
InChIKey	ZKFXRTQPDWLBDB-KMWZBOEENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.0989
PSA	27.99
MR	100.486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.52427
PM7_Total_Energy_ev	-3409.8728
PM7_Electronic_Energy_ev	-28491.96754
PM7_Dipole_Debye	14.32768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.783
PM7_LUMO_Energy_ev	-3.305
PM7_COSMO_Area_square_ang	320.11
PM7_COSMO_Volue_cubic_ang	375.3
PM7_Electron_Affinity_ev	3.305
PM7_Ionization_Energy_ev	10.783
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-7.044
PM7_Electronigativity_ev	7.044
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	6.635188018186681
OPENEYE_Name	1-[(1~{R},5~{S})-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenyl-imidazolidin-2-one
SMILES	c1ccc(cc1)N2C(=O)N(CC2)C3CC4CCCC(C3)[NH+]4C
Canonical_SMILES	O=C1N(CCN1c1ccccc1)[C@@H]1C[C@H]2CCC[C@@H](C1)[N@H+]2C
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/p+1/fC18H26N3O/h19H/q+1
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/p+1/t15-,16+,17-
AuxInfo	1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;.4476,1.0105,0;-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;.7425,.6067,0;.1528,1.4143,0;.8514,1.3053,0;-.5513,-.3013,0;
Duplicates	CHEMBL112161_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112161_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112161_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112161_p7.sdf