CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109467_p7 (10164)

Formula C₁₂H₁₈N₃O₂

MW 236.29

InChIKey SVBMFZQZSJVEJC-BHYCPCDCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 0.6434

PSA 45.06

MR 76.3057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.82783

PM7_Total_Energy_ev -2858.58467

PM7_Electronic_Energy_ev -19331.5314

PM7_Dipole_Debye 8.22657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.721

PM7_LUMO_Energy_ev -3.625

PM7_COSMO_Area_square_ang 266.73

PM7_COSMO_Volue_cubic_ang 295.56

PM7_Electron_Affinity_ev 3.625

PM7_Ionization_Energy_ev 12.721

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -8.173

PM7_Electronigativity_ev 8.173

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 7.343659740545295

OPENEYE_Name 2-oxo-3-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)imidazolidine-1-carbaldehyde

SMILES C(#CC[NH+]1CCCC1)CN2C(=O)N(CC2)C=O

Canonical_SMILES O=CN1CCN(C1=O)CC#CC[NH+]1CCCC1

InChI 1/C12H17N3O2/c16-11-15-10-9-14(12(15)17)8-4-3-7-13-5-1-2-6-13/h11H,1-2,5-10H2/p+1/fC12H18N3O2/h13H/q+1

InChI_3D 1S/C12H17N3O2/c16-11-15-10-9-14(12(15)17)8-4-3-7-13-5-1-2-6-13/h11H,1-2,5-10H2/p+1

AuxInfo 1/1/N:5,6,2,1,7,8,12,11,10,9,4,3,15,14,13,17,16/E:(1,2)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:t1;;;;s5;s5;s6;;s9;s1;s2;s3s4s9;s3s10s11;s7s8s12;d3;d4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:.4976,3.5426,0;.4961,4.5426,0;1.3131,.9519,0;1.5883,-.8097,0;1.8968,8.103,0;1.153,8.7736,0;1.4871,7.1908,0;.2841,8.2754,0;;-.3065,.9519,0;.4992,2.5426,0;.4946,5.5426,0;1.0014,0,0;.5007,1.5426,0;.4919,7.2926,0;2.2646,1.2597,0;1.1805,-1.7228,0;2.0856,-.758,0;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;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.9992,2.5434,0;-.0008,2.5418,0;-.0054,5.5418,0;.9946,5.5434,0;-.0053,7.2402,0;

Duplicates CHEMBL109467_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109467_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109467_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109467_p7.sdf

Formula	C₁₂H₁₈N₃O₂
MW	236.29
InChIKey	SVBMFZQZSJVEJC-BHYCPCDCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	0.6434
PSA	45.06
MR	76.3057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.82783
PM7_Total_Energy_ev	-2858.58467
PM7_Electronic_Energy_ev	-19331.5314
PM7_Dipole_Debye	8.22657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.721
PM7_LUMO_Energy_ev	-3.625
PM7_COSMO_Area_square_ang	266.73
PM7_COSMO_Volue_cubic_ang	295.56
PM7_Electron_Affinity_ev	3.625
PM7_Ionization_Energy_ev	12.721
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-8.173
PM7_Electronigativity_ev	8.173
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	7.343659740545295
OPENEYE_Name	2-oxo-3-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)imidazolidine-1-carbaldehyde
SMILES	C(#CC[NH+]1CCCC1)CN2C(=O)N(CC2)C=O
Canonical_SMILES	O=CN1CCN(C1=O)CC#CC[NH+]1CCCC1
InChI	1/C12H17N3O2/c16-11-15-10-9-14(12(15)17)8-4-3-7-13-5-1-2-6-13/h11H,1-2,5-10H2/p+1/fC12H18N3O2/h13H/q+1
InChI_3D	1S/C12H17N3O2/c16-11-15-10-9-14(12(15)17)8-4-3-7-13-5-1-2-6-13/h11H,1-2,5-10H2/p+1
AuxInfo	1/1/N:5,6,2,1,7,8,12,11,10,9,4,3,15,14,13,17,16/E:(1,2)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:t1;;;;s5;s5;s6;;s9;s1;s2;s3s4s9;s3s10s11;s7s8s12;d3;d4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:.4976,3.5426,0;.4961,4.5426,0;1.3131,.9519,0;1.5883,-.8097,0;1.8968,8.103,0;1.153,8.7736,0;1.4871,7.1908,0;.2841,8.2754,0;;-.3065,.9519,0;.4992,2.5426,0;.4946,5.5426,0;1.0014,0,0;.5007,1.5426,0;.4919,7.2926,0;2.2646,1.2597,0;1.1805,-1.7228,0;2.0856,-.758,0;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;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.9992,2.5434,0;-.0008,2.5418,0;-.0054,5.5418,0;.9946,5.5434,0;-.0053,7.2402,0;
Duplicates	CHEMBL109467_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109467_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109467_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109467_p7.sdf