CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111467_p0_t1 (12497)

Formula C₁₁H₁₅N₃O₂

MW 221.26

InChIKey FUWFDIOQUVTBPH-QHZVEJPFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 0.1333

PSA 62.46

MR 65.8084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.41449

PM7_Total_Energy_ev -2699.83009

PM7_Electronic_Energy_ev -17656.46002

PM7_Dipole_Debye 12.76276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.682

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 236.91

PM7_COSMO_Volue_cubic_ang 268.09

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 6.682

PM7_Energy_Gap_ev 6.222

PM7_Global_Hardness_ev 3.111

PM7_Global_Softness_ev 0.3214400514304082

PM7_Chemical_Potential_ev -3.571

PM7_Electronigativity_ev 3.571

PM7_Back_Donation_Energy_ev -0.77775

PM7_Electrophilicity_ev 2.0495083574413373

OPENEYE_Name 2-oxo-3-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)-1~{H}-imidazol-4-olate

SMILES C(#CC[NH+]1CCCC1)Cn2c(c[nH]c2=O)[O-]

Canonical_SMILES Oc1c[nH]c(=O)n1CC#CC[NH+]1CCCC1

InChI 1/C11H15N3O2/c15-10-9-12-11(16)14(10)8-4-3-7-13-5-1-2-6-13/h9,15H,1-2,5-8H2,(H,12,16)/f/h15h,12-13H

InChI_3D 1S/C11H15N3O2/c15-10-9-12-11(16)14(10)8-4-3-7-13-5-1-2-6-13/h9,15H,1-2,5-8H2,(H,12,16)/p+1

AuxInfo 1/1/N:6,7,2,1,8,9,11,10,3,4,5,12,14,13,15,16/E:(1,2)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHH/rB:t1;;d3;;;s6;s6;s7;s1;s2;s3s5;s4s5s10;s8s9s11;s4;d5;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:.4976,3.5426,0;.4961,4.5426,0;;-.3065,.9519,0;1.3131,.9519,0;1.8968,8.103,0;1.153,8.7736,0;1.4871,7.1908,0;.2841,8.2754,0;.4992,2.5426,0;.4946,5.5426,0;1.0014,0,0;.5007,1.5426,0;.4919,7.2926,0;-1.2577,1.2606,0;2.2646,1.2597,0;-.2944,-.4041,0;2.1913,8.507,0;2.3292,7.8519,0;.86,9.1787,0;1.525,9.1076,0;1.9624,7.0357,0;1.3835,6.7017,0;-.1917,8.1217,0;.0818,8.7327,0;.9992,2.5434,0;-.0008,2.5418,0;-.0054,5.5418,0;.9946,5.5434,0;1.2948,-.4048,0;-.0053,7.2402,0;

Duplicates CHEMBL111467_p0_t1;CHEMBL111467_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p0_t1.sdf

Formula	C₁₁H₁₅N₃O₂
MW	221.26
InChIKey	FUWFDIOQUVTBPH-QHZVEJPFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	0.1333
PSA	62.46
MR	65.8084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.41449
PM7_Total_Energy_ev	-2699.83009
PM7_Electronic_Energy_ev	-17656.46002
PM7_Dipole_Debye	12.76276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.682
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	236.91
PM7_COSMO_Volue_cubic_ang	268.09
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	6.682
PM7_Energy_Gap_ev	6.222
PM7_Global_Hardness_ev	3.111
PM7_Global_Softness_ev	0.3214400514304082
PM7_Chemical_Potential_ev	-3.571
PM7_Electronigativity_ev	3.571
PM7_Back_Donation_Energy_ev	-0.77775
PM7_Electrophilicity_ev	2.0495083574413373
OPENEYE_Name	2-oxo-3-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)-1~{H}-imidazol-4-olate
SMILES	C(#CC[NH+]1CCCC1)Cn2c(c[nH]c2=O)[O-]
Canonical_SMILES	Oc1c[nH]c(=O)n1CC#CC[NH+]1CCCC1
InChI	1/C11H15N3O2/c15-10-9-12-11(16)14(10)8-4-3-7-13-5-1-2-6-13/h9,15H,1-2,5-8H2,(H,12,16)/f/h15h,12-13H
InChI_3D	1S/C11H15N3O2/c15-10-9-12-11(16)14(10)8-4-3-7-13-5-1-2-6-13/h9,15H,1-2,5-8H2,(H,12,16)/p+1
AuxInfo	1/1/N:6,7,2,1,8,9,11,10,3,4,5,12,14,13,15,16/E:(1,2)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHH/rB:t1;;d3;;;s6;s6;s7;s1;s2;s3s5;s4s5s10;s8s9s11;s4;d5;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:.4976,3.5426,0;.4961,4.5426,0;;-.3065,.9519,0;1.3131,.9519,0;1.8968,8.103,0;1.153,8.7736,0;1.4871,7.1908,0;.2841,8.2754,0;.4992,2.5426,0;.4946,5.5426,0;1.0014,0,0;.5007,1.5426,0;.4919,7.2926,0;-1.2577,1.2606,0;2.2646,1.2597,0;-.2944,-.4041,0;2.1913,8.507,0;2.3292,7.8519,0;.86,9.1787,0;1.525,9.1076,0;1.9624,7.0357,0;1.3835,6.7017,0;-.1917,8.1217,0;.0818,8.7327,0;.9992,2.5434,0;-.0008,2.5418,0;-.0054,5.5418,0;.9946,5.5434,0;1.2948,-.4048,0;-.0053,7.2402,0;
Duplicates	CHEMBL111467_p0_t1;CHEMBL111467_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p0_t1.sdf