CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108439_p7 (9029)

Formula C₁₆H₂₇N₂O₂

MW 279.4

InChIKey LVDNNKJGKTWTDP-TVYLFEJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 48

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 3.24

logP 2.5751

PSA 33.98

MR 89.2567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.53282

PM7_Total_Energy_ev -3286.05522

PM7_Electronic_Energy_ev -26441.29384

PM7_Dipole_Debye 11.5501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.161

PM7_LUMO_Energy_ev -3.778

PM7_COSMO_Area_square_ang 310.11

PM7_COSMO_Volue_cubic_ang 381.07

PM7_Electron_Affinity_ev 3.778

PM7_Ionization_Energy_ev 12.161

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -7.9695

PM7_Electronigativity_ev 7.9695

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 7.576396308004294

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

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

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

InChI 1/C16H26N2O2/c1-16(2,3)20-15(19)18-13-7-9-14(18)8-6-12-17-10-4-5-11-17/h14H,4-5,7,9-13H2,1-3H3/p+1/fC16H27N2O2/h17H/q+1

InChI_3D 1S/C16H26N2O2/c1-16(2,3)20-15(19)18-13-7-9-14(18)8-6-12-17-10-4-5-11-17/h14H,4-5,7,9-13H2,1-3H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:12,13,14,4,5,2,6,1,7,9,10,15,8,11,3,16,18,17,19,20/E:(1,2,3)(4,5)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;;;;s2;s12s13s14;s3s8s11;s9s10s15;d3;s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;/rC:-2.0145,4.3239,0;-1.3437,3.5823,0;-2.9905,8.0927,0;;1.0015,0,0;-4.7738,5.2804,0;-3.8573,4.8766,0;-4.6706,6.275,0;-.3065,.9518,0;1.3133,.9518,0;-3.1883,5.6219,0;-2.7792,10.73,0;-2.2652,9.4125,0;-4.0967,10.216,0;-.673,2.8406,0;-3.1809,9.8142,0;-3.6936,6.4901,0;.5008,1.5426,0;-1.9966,8.2026,0;-3.5827,8.8985,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-4.9269,4.8044,0;-5.2631,5.3833,0;-3.4522,4.5836,0;-4.106,4.4428,0;-5.1706,6.2733,0;-4.7255,6.7719,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.7846,5.9169,0;-3.237,10.9309,0;-2.3213,10.5291,0;-2.5783,11.1879,0;-2.4661,8.9546,0;-2.0643,9.8703,0;-1.8073,9.2116,0;-4.2976,9.7581,0;-4.5546,10.4169,0;-3.8958,10.6739,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates CHEMBL108439_p7;CHEMBL326905_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108439_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108439_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108439_p7.sdf

Formula	C₁₆H₂₇N₂O₂
MW	279.4
InChIKey	LVDNNKJGKTWTDP-TVYLFEJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	48
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	3.24
logP	2.5751
PSA	33.98
MR	89.2567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.53282
PM7_Total_Energy_ev	-3286.05522
PM7_Electronic_Energy_ev	-26441.29384
PM7_Dipole_Debye	11.5501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.161
PM7_LUMO_Energy_ev	-3.778
PM7_COSMO_Area_square_ang	310.11
PM7_COSMO_Volue_cubic_ang	381.07
PM7_Electron_Affinity_ev	3.778
PM7_Ionization_Energy_ev	12.161
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-7.9695
PM7_Electronigativity_ev	7.9695
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	7.576396308004294
OPENEYE_Name	~{tert}-butyl (2~{S})-2-(3-pyrrolidin-1-ium-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
SMILES	C(#CC[NH+]1CCCC1)C2CCCN2C(=O)OC(C)(C)C
Canonical_SMILES	O=C(N1CCC[C@H]1C#CC[NH+]1CCCC1)OC(C)(C)C
InChI	1/C16H26N2O2/c1-16(2,3)20-15(19)18-13-7-9-14(18)8-6-12-17-10-4-5-11-17/h14H,4-5,7,9-13H2,1-3H3/p+1/fC16H27N2O2/h17H/q+1
InChI_3D	1S/C16H26N2O2/c1-16(2,3)20-15(19)18-13-7-9-14(18)8-6-12-17-10-4-5-11-17/h14H,4-5,7,9-13H2,1-3H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:12,13,14,4,5,2,6,1,7,9,10,15,8,11,3,16,18,17,19,20/E:(1,2,3)(4,5)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;;;;s2;s12s13s14;s3s8s11;s9s10s15;d3;s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;/rC:-2.0145,4.3239,0;-1.3437,3.5823,0;-2.9905,8.0927,0;;1.0015,0,0;-4.7738,5.2804,0;-3.8573,4.8766,0;-4.6706,6.275,0;-.3065,.9518,0;1.3133,.9518,0;-3.1883,5.6219,0;-2.7792,10.73,0;-2.2652,9.4125,0;-4.0967,10.216,0;-.673,2.8406,0;-3.1809,9.8142,0;-3.6936,6.4901,0;.5008,1.5426,0;-1.9966,8.2026,0;-3.5827,8.8985,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-4.9269,4.8044,0;-5.2631,5.3833,0;-3.4522,4.5836,0;-4.106,4.4428,0;-5.1706,6.2733,0;-4.7255,6.7719,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.7846,5.9169,0;-3.237,10.9309,0;-2.3213,10.5291,0;-2.5783,11.1879,0;-2.4661,8.9546,0;-2.0643,9.8703,0;-1.8073,9.2116,0;-4.2976,9.7581,0;-4.5546,10.4169,0;-3.8958,10.6739,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	CHEMBL108439_p7;CHEMBL326905_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108439_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108439_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108439_p7.sdf