CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109293_s0_p7 (9980)

Formula C₁₂H₂₀N₃O

MW 222.31

InChIKey BEDVCGGOYRSGOV-JQTFJAIRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 0.9181

PSA 36.78

MR 75.6224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.66787

PM7_Total_Energy_ev -2590.6081

PM7_Electronic_Energy_ev -18044.4569

PM7_Dipole_Debye 3.04396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.205

PM7_LUMO_Energy_ev -3.281

PM7_COSMO_Area_square_ang 260.42

PM7_COSMO_Volue_cubic_ang 286.64

PM7_Electron_Affinity_ev 3.281

PM7_Ionization_Energy_ev 12.205

PM7_Energy_Gap_ev 8.924

PM7_Global_Hardness_ev 4.462

PM7_Global_Softness_ev 0.22411474675033619

PM7_Chemical_Potential_ev -7.743

PM7_Electronigativity_ev 7.743

PM7_Back_Donation_Energy_ev -1.1155

PM7_Electrophilicity_ev 6.718293254146123

OPENEYE_Name 1-[(1~{R})-1-methyl-4-pyrrolidin-1-ium-1-yl-but-2-ynyl]imidazolidin-2-one

SMILES C(#CC(C)N1C(=O)NCC1)C[NH+]2CCCC2

Canonical_SMILES O=C1NCCN1[C@@H](C#CC[NH+]1CCCC1)C

InChI 1/C12H19N3O/c1-11(15-10-6-13-12(15)16)5-4-9-14-7-2-3-8-14/h11H,2-3,6-10H2,1H3,(H,13,16)/p+1/fC12H20N3O/h13-14H/q+1

InChI_3D 1S/C12H19N3O/c1-11(15-10-6-13-12(15)16)5-4-9-14-7-2-3-8-14/h11H,2-3,6-10H2,1H3,(H,13,16)/p+1/t11-/m1/s1

AuxInfo 1/1/N:10,4,5,1,2,8,6,7,11,9,12,3,13,15,14,16/E:(2,3)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;;s8;;s1;s2s10;s3s8;s3s9s12;s6s7s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;/rC:-1.5008,2.5395,0;-.5008,2.5411,0;1.3131,.9519,0;-5.0569,1.128,0;-5.7298,1.8698,0;-4.146,1.5405,0;-5.2343,2.7402,0;;-.3065,.9519,0;.4976,3.5426,0;-2.5008,2.538,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-4.2508,2.5353,0;2.2646,1.2597,0;-5.4601,.8322,0;-4.8045,.6963,0;-6.1358,2.1615,0;-6.0627,1.4967,0;-3.9895,1.0656,0;-3.6572,1.6455,0;-5.0821,3.2164,0;-5.6922,2.9411,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.9976,3.5434,0;-.0024,3.5418,0;.4969,4.0426,0;-2.5016,3.038,0;-2.5001,2.038,0;.9992,2.5434,0;1.2948,-.4048,0;-4.2,3.0327,0;

Duplicates CHEMBL109293_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109293_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109293_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109293_s0_p7.sdf

Formula	C₁₂H₂₀N₃O
MW	222.31
InChIKey	BEDVCGGOYRSGOV-JQTFJAIRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	0.9181
PSA	36.78
MR	75.6224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.66787
PM7_Total_Energy_ev	-2590.6081
PM7_Electronic_Energy_ev	-18044.4569
PM7_Dipole_Debye	3.04396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.205
PM7_LUMO_Energy_ev	-3.281
PM7_COSMO_Area_square_ang	260.42
PM7_COSMO_Volue_cubic_ang	286.64
PM7_Electron_Affinity_ev	3.281
PM7_Ionization_Energy_ev	12.205
PM7_Energy_Gap_ev	8.924
PM7_Global_Hardness_ev	4.462
PM7_Global_Softness_ev	0.22411474675033619
PM7_Chemical_Potential_ev	-7.743
PM7_Electronigativity_ev	7.743
PM7_Back_Donation_Energy_ev	-1.1155
PM7_Electrophilicity_ev	6.718293254146123
OPENEYE_Name	1-[(1~{R})-1-methyl-4-pyrrolidin-1-ium-1-yl-but-2-ynyl]imidazolidin-2-one
SMILES	C(#CC(C)N1C(=O)NCC1)C[NH+]2CCCC2
Canonical_SMILES	O=C1NCCN1[C@@H](C#CC[NH+]1CCCC1)C
InChI	1/C12H19N3O/c1-11(15-10-6-13-12(15)16)5-4-9-14-7-2-3-8-14/h11H,2-3,6-10H2,1H3,(H,13,16)/p+1/fC12H20N3O/h13-14H/q+1
InChI_3D	1S/C12H19N3O/c1-11(15-10-6-13-12(15)16)5-4-9-14-7-2-3-8-14/h11H,2-3,6-10H2,1H3,(H,13,16)/p+1/t11-/m1/s1
AuxInfo	1/1/N:10,4,5,1,2,8,6,7,11,9,12,3,13,15,14,16/E:(2,3)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;;s8;;s1;s2s10;s3s8;s3s9s12;s6s7s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;/rC:-1.5008,2.5395,0;-.5008,2.5411,0;1.3131,.9519,0;-5.0569,1.128,0;-5.7298,1.8698,0;-4.146,1.5405,0;-5.2343,2.7402,0;;-.3065,.9519,0;.4976,3.5426,0;-2.5008,2.538,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-4.2508,2.5353,0;2.2646,1.2597,0;-5.4601,.8322,0;-4.8045,.6963,0;-6.1358,2.1615,0;-6.0627,1.4967,0;-3.9895,1.0656,0;-3.6572,1.6455,0;-5.0821,3.2164,0;-5.6922,2.9411,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.9976,3.5434,0;-.0024,3.5418,0;.4969,4.0426,0;-2.5016,3.038,0;-2.5001,2.038,0;.9992,2.5434,0;1.2948,-.4048,0;-4.2,3.0327,0;
Duplicates	CHEMBL109293_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109293_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109293_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109293_s0_p7.sdf