CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111882_s0_p0_t0 (12975)

Formula C₁₆H₂₀N₄O₃

MW 316.36

InChIKey IUNCSMWCZTUPAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 2.2864

PSA 76.45

MR 97.1505

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.40057

PM7_Total_Energy_ev -3862.90454

PM7_Electronic_Energy_ev -29225.08298

PM7_Dipole_Debye 4.65838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 319.62

PM7_COSMO_Volue_cubic_ang 367.08

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 3.4084093858409354

OPENEYE_Name 1-(3-nitrophenyl)-3-[(3~{R})-quinuclidin-3-yl]imidazolidin-2-one

SMILES c1cc(cc(c1)[N+](=O)[O-])N2C(=O)N(CC2)C3CN4CCC3CC4

Canonical_SMILES O=C1N(CCN1[C@H]1CN2CC[C@H]1CC2)c1cccc(c1)[N](=O)O

InChI 1/C16H20N4O3/c21-16-18(13-2-1-3-14(10-13)20(22)23)8-9-19(16)15-11-17-6-4-12(15)5-7-17/h1-3,10,12,15H,4-9,11H2

InChI_3D 1S/C16H21N4O3/c21-16-18(13-2-1-3-14(10-13)20(22)23)8-9-19(16)15-11-17-6-4-12(15)5-7-17/h1-3,10,12,15H,4-9,11H2,(H,22,23)/t15-/m0/s1

AuxInfo 1/0/N:1,2,3,8,9,10,11,12,13,4,14,15,5,6,16,7,19,17,18,20,22,21,23/E:(4,5)(6,7)(22,23)/CRV:20.5/rA:43cCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s9;;s12;;s8s9;s14s15;s5s7s12;s7s13s16;s10s11s14;s6;s20;d7;d20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:-.4131,-5.3969,0;-.134,-4.4366,0;.2846,-6.1204,0;1.5335,-4.9161,0;.8358,-4.1925,0;1.2615,-5.8837,0;.4925,-2.4429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;2.0518,-2.8889,0;2.0147,-1.8896,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;1.1107,-3.2311,0;1.0543,-1.6102,0;-.7521,2.1473,0;1.9556,-6.6036,0;1.6793,-7.5646,0;-.5068,-2.4787,0;2.9261,-6.3623,0;-.8985,-5.5168,0;-.4811,-4.0767,0;.145,-6.6006,0;2.0184,-4.7941,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;2.173,-3.374,0;2.5469,-2.8187,0;2.5135,-1.9244,0;2.1024,-1.3974,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.9514,.1217,0;

Duplicates CHEMBL111882_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111882_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111882_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111882_s0_p0_t0.sdf

Formula	C₁₆H₂₀N₄O₃
MW	316.36
InChIKey	IUNCSMWCZTUPAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	2.2864
PSA	76.45
MR	97.1505
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.40057
PM7_Total_Energy_ev	-3862.90454
PM7_Electronic_Energy_ev	-29225.08298
PM7_Dipole_Debye	4.65838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	319.62
PM7_COSMO_Volue_cubic_ang	367.08
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	3.4084093858409354
OPENEYE_Name	1-(3-nitrophenyl)-3-[(3~{R})-quinuclidin-3-yl]imidazolidin-2-one
SMILES	c1cc(cc(c1)[N+](=O)[O-])N2C(=O)N(CC2)C3CN4CCC3CC4
Canonical_SMILES	O=C1N(CCN1[C@H]1CN2CC[C@H]1CC2)c1cccc(c1)[N](=O)O
InChI	1/C16H20N4O3/c21-16-18(13-2-1-3-14(10-13)20(22)23)8-9-19(16)15-11-17-6-4-12(15)5-7-17/h1-3,10,12,15H,4-9,11H2
InChI_3D	1S/C16H21N4O3/c21-16-18(13-2-1-3-14(10-13)20(22)23)8-9-19(16)15-11-17-6-4-12(15)5-7-17/h1-3,10,12,15H,4-9,11H2,(H,22,23)/t15-/m0/s1
AuxInfo	1/0/N:1,2,3,8,9,10,11,12,13,4,14,15,5,6,16,7,19,17,18,20,22,21,23/E:(4,5)(6,7)(22,23)/CRV:20.5/rA:43cCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s9;;s12;;s8s9;s14s15;s5s7s12;s7s13s16;s10s11s14;s6;s20;d7;d20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:-.4131,-5.3969,0;-.134,-4.4366,0;.2846,-6.1204,0;1.5335,-4.9161,0;.8358,-4.1925,0;1.2615,-5.8837,0;.4925,-2.4429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;2.0518,-2.8889,0;2.0147,-1.8896,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;1.1107,-3.2311,0;1.0543,-1.6102,0;-.7521,2.1473,0;1.9556,-6.6036,0;1.6793,-7.5646,0;-.5068,-2.4787,0;2.9261,-6.3623,0;-.8985,-5.5168,0;-.4811,-4.0767,0;.145,-6.6006,0;2.0184,-4.7941,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;2.173,-3.374,0;2.5469,-2.8187,0;2.5135,-1.9244,0;2.1024,-1.3974,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.9514,.1217,0;
Duplicates	CHEMBL111882_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111882_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111882_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111882_s0_p0_t0.sdf