CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107491_p7 (8000)

Formula C₁₄H₂₃N₂O₂

MW 251.35

InChIKey FLPGAXDSEYDOAA-LVAKXHAKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 1.7965

PSA 33.98

MR 79.6047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.76315

PM7_Total_Energy_ev -2985.84754

PM7_Electronic_Energy_ev -21899.02676

PM7_Dipole_Debye 11.30111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.239

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 288.28

PM7_COSMO_Volue_cubic_ang 338.61

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 12.239

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -8.0335

PM7_Electronigativity_ev 8.0335

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 7.6729428427059805

OPENEYE_Name ethyl (2~{S})-2-(3-pyrrolidin-1-ium-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate

SMILES C(#CC[NH+]1CCCC1)C2CCCN2C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCC[C@H]1C#CC[NH+]1CCCC1

InChI 1/C14H22N2O2/c1-2-18-14(17)16-12-6-8-13(16)7-5-11-15-9-3-4-10-15/h13H,2-4,6,8-12H2,1H3/p+1/fC14H23N2O2/h15H/q+1

InChI_3D 1S/C14H22N2O2/c1-2-18-14(17)16-12-6-8-13(16)7-5-11-15-9-3-4-10-15/h13H,2-4,6,8-12H2,1H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:12,14,4,5,2,6,1,7,9,10,13,8,11,3,16,15,17,18/E:(3,4)(9,10)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;;s2;s12;s3s8s11;s9s10s13;d3;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s16;/rC:.8104,4.182,0;.0687,3.5113,0;-.1737,5.3164,0;;1.0015,0,0;2.2084,6.336,0;2.4177,5.3566,0;1.2136,6.4368,0;-.3065,.9518,0;1.3133,.9518,0;1.5521,4.8528,0;-2.799,5.6448,0;-.673,2.8406,0;-1.8208,5.8523,0;.8045,5.5239,0;.5008,1.5426,0;-.4831,4.3654,0;-.8425,6.0598,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.7056,6.3892,0;2.207,6.836,0;2.6223,4.9004,0;2.8929,5.512,0;1.3167,6.9261,0;.7381,6.5915,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.8471,4.4491,0;-2.9027,6.1339,0;-2.6953,5.1557,0;-3.2881,5.5411,0;-1.0438,2.5052,0;-1.0084,3.2114,0;-1.717,5.3632,0;-1.9245,6.3414,0;.835,1.9145,0;

Duplicates CHEMBL107491_p7;CHEMBL2111700_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107491_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107491_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107491_p7.sdf

Formula	C₁₄H₂₃N₂O₂
MW	251.35
InChIKey	FLPGAXDSEYDOAA-LVAKXHAKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	1.7965
PSA	33.98
MR	79.6047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.76315
PM7_Total_Energy_ev	-2985.84754
PM7_Electronic_Energy_ev	-21899.02676
PM7_Dipole_Debye	11.30111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.239
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	288.28
PM7_COSMO_Volue_cubic_ang	338.61
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	12.239
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-8.0335
PM7_Electronigativity_ev	8.0335
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	7.6729428427059805
OPENEYE_Name	ethyl (2~{S})-2-(3-pyrrolidin-1-ium-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
SMILES	C(#CC[NH+]1CCCC1)C2CCCN2C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCC[C@H]1C#CC[NH+]1CCCC1
InChI	1/C14H22N2O2/c1-2-18-14(17)16-12-6-8-13(16)7-5-11-15-9-3-4-10-15/h13H,2-4,6,8-12H2,1H3/p+1/fC14H23N2O2/h15H/q+1
InChI_3D	1S/C14H22N2O2/c1-2-18-14(17)16-12-6-8-13(16)7-5-11-15-9-3-4-10-15/h13H,2-4,6,8-12H2,1H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:12,14,4,5,2,6,1,7,9,10,13,8,11,3,16,15,17,18/E:(3,4)(9,10)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;;s2;s12;s3s8s11;s9s10s13;d3;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s16;/rC:.8104,4.182,0;.0687,3.5113,0;-.1737,5.3164,0;;1.0015,0,0;2.2084,6.336,0;2.4177,5.3566,0;1.2136,6.4368,0;-.3065,.9518,0;1.3133,.9518,0;1.5521,4.8528,0;-2.799,5.6448,0;-.673,2.8406,0;-1.8208,5.8523,0;.8045,5.5239,0;.5008,1.5426,0;-.4831,4.3654,0;-.8425,6.0598,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.7056,6.3892,0;2.207,6.836,0;2.6223,4.9004,0;2.8929,5.512,0;1.3167,6.9261,0;.7381,6.5915,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.8471,4.4491,0;-2.9027,6.1339,0;-2.6953,5.1557,0;-3.2881,5.5411,0;-1.0438,2.5052,0;-1.0084,3.2114,0;-1.717,5.3632,0;-1.9245,6.3414,0;.835,1.9145,0;
Duplicates	CHEMBL107491_p7;CHEMBL2111700_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107491_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107491_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107491_p7.sdf