CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111882_s0_p0_t1 (12976)

Formula C₁₆H₂₁N₄O₃

MW 317.37

InChIKey IUNCSMWCZTUPAK-TYOQXOFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.6092

PSA 73.81

MR 99.6937

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.21956

PM7_Total_Energy_ev -3869.64815

PM7_Electronic_Energy_ev -29600.30596

PM7_Dipole_Debye 26.10858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.463

PM7_LUMO_Energy_ev -4.04

PM7_COSMO_Area_square_ang 322.17

PM7_COSMO_Volue_cubic_ang 371.26

PM7_Electron_Affinity_ev 4.04

PM7_Ionization_Energy_ev 11.463

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -7.7515

PM7_Electronigativity_ev 7.7515

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 8.094537552202613

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

SMILES c1cc(cc(c1)N(=O)=O)N2C(=O)N(CC2)C3C[NH+]4CCC3CC4

Canonical_SMILES O=C1N(CCN1[C@H]1C[N@@H+]2CC[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/p+1/fC16H21N4O3/h17H/q+1

InChI_3D 1S/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/p+1/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,8,9,12,13,10,11,4,14,15,5,6,16,7,20,17,18,19,21,22,23/E:(4,5)(6,7)(22,23)/F:m/E:m/CRV:20.5/rA:44cCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s10;s8;s9;;s8s9;s14s15;s5s7s10;s7s11s16;s6;s12s13s14;d7;d19;d19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;/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;2.0518,-2.8889,0;2.0147,-1.8896,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;1.1107,-3.2311,0;1.0543,-1.6102,0;1.9556,-6.6036,0;-.7521,2.1473,0;-.5068,-2.4787,0;1.6793,-7.5646,0;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;2.173,-3.374,0;2.5469,-2.8187,0;2.5135,-1.9244,0;2.1024,-1.3974,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.9514,.1217,0;-.7521,2.6473,0;

Duplicates CHEMBL111882_s0_p0_t1;CHEMBL111882_s0_p7_t0;CHEMBL111882_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111882_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111882_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111882_s0_p0_t1.sdf

Formula	C₁₆H₂₁N₄O₃
MW	317.37
InChIKey	IUNCSMWCZTUPAK-TYOQXOFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.6092
PSA	73.81
MR	99.6937
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.21956
PM7_Total_Energy_ev	-3869.64815
PM7_Electronic_Energy_ev	-29600.30596
PM7_Dipole_Debye	26.10858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.463
PM7_LUMO_Energy_ev	-4.04
PM7_COSMO_Area_square_ang	322.17
PM7_COSMO_Volue_cubic_ang	371.26
PM7_Electron_Affinity_ev	4.04
PM7_Ionization_Energy_ev	11.463
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-7.7515
PM7_Electronigativity_ev	7.7515
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	8.094537552202613
OPENEYE_Name	1-(3-nitrophenyl)-3-[(3~{R})-quinuclidin-1-ium-3-yl]imidazolidin-2-one
SMILES	c1cc(cc(c1)N(=O)=O)N2C(=O)N(CC2)C3C[NH+]4CCC3CC4
Canonical_SMILES	O=C1N(CCN1[C@H]1C[N@@H+]2CC[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/p+1/fC16H21N4O3/h17H/q+1
InChI_3D	1S/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/p+1/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,8,9,12,13,10,11,4,14,15,5,6,16,7,20,17,18,19,21,22,23/E:(4,5)(6,7)(22,23)/F:m/E:m/CRV:20.5/rA:44cCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s10;s8;s9;;s8s9;s14s15;s5s7s10;s7s11s16;s6;s12s13s14;d7;d19;d19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;/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;2.0518,-2.8889,0;2.0147,-1.8896,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;1.1107,-3.2311,0;1.0543,-1.6102,0;1.9556,-6.6036,0;-.7521,2.1473,0;-.5068,-2.4787,0;1.6793,-7.5646,0;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;2.173,-3.374,0;2.5469,-2.8187,0;2.5135,-1.9244,0;2.1024,-1.3974,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.9514,.1217,0;-.7521,2.6473,0;
Duplicates	CHEMBL111882_s0_p0_t1;CHEMBL111882_s0_p7_t0;CHEMBL111882_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111882_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111882_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111882_s0_p0_t1.sdf