CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108306_p7 (8866)

Formula C₁₁H₂₀N₂

MW 180.29

InChIKey UYTGFBPEOGYABZ-LKVQUHSGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.5327

PSA 21.05

MR 64.3781

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 406.81164

PM7_Total_Energy_ev -1976.58435

PM7_Electronic_Energy_ev -12645.86204

PM7_Dipole_Debye 4.93932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.327

PM7_LUMO_Energy_ev -7.381

PM7_COSMO_Area_square_ang 243.38

PM7_COSMO_Volue_cubic_ang 252.58

PM7_Electron_Affinity_ev 7.381

PM7_Ionization_Energy_ev 18.327

PM7_Energy_Gap_ev 10.946

PM7_Global_Hardness_ev 5.473

PM7_Global_Softness_ev 0.1827151470856934

PM7_Chemical_Potential_ev -12.854

PM7_Electronigativity_ev 12.854

PM7_Back_Donation_Energy_ev -1.36825

PM7_Electrophilicity_ev 15.094583957610086

OPENEYE_Name 1-[3-[(2~{S})-pyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidin-1-ium

SMILES C(#CC[NH+]1CCCC1)C2CCC[NH2+]2

Canonical_SMILES C1CC[NH+](C1)CC#C[C@H]1[NH2+]CCC1

InChI 1/C11H18N2/c1-2-9-13(8-1)10-4-6-11-5-3-7-12-11/h11-12H,1-3,5,7-10H2/p+2/fC11H20N2/h12-13H/q+2

InChI_3D 1S/C11H18N2/c1-2-9-13(8-1)10-4-6-11-5-3-7-12-11/h11-12H,1-3,5,7-10H2/p+2/t11-/m0/s1

AuxInfo 1/1/N:3,4,5,2,6,1,7,8,9,11,10,12,13/E:(1,2)(8,9)/F:m/E:m/rA:33cCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;;s5;s5;s3;s4;s1s6;s2;s7s10;s8s9s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;/rC:-2.0145,4.3239,0;-1.3437,3.5823,0;;1.0015,0,0;-3.6926,7.1634,0;-3.999,6.21,0;-2.6927,7.164,0;-.3065,.9518,0;1.3133,.9518,0;-3.1883,5.6219,0;-.673,2.8406,0;-2.3772,6.2147,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-4.182,7.2662,0;-3.6411,7.6608,0;-4.2483,5.7765,0;-4.4563,6.4122,0;-2.7463,7.6612,0;-2.2041,7.2703,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.5223,5.2498,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.9216,6.4205,0;-2.1254,5.7827,0;.835,1.9145,0;

Duplicates CHEMBL108306_p7;CHEMBL1203014_m2_p7;CHEMBL2092938_m2_p7;CHEMBL2109969_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108306_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108306_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108306_p7.sdf

Formula	C₁₁H₂₀N₂
MW	180.29
InChIKey	UYTGFBPEOGYABZ-LKVQUHSGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.5327
PSA	21.05
MR	64.3781
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	406.81164
PM7_Total_Energy_ev	-1976.58435
PM7_Electronic_Energy_ev	-12645.86204
PM7_Dipole_Debye	4.93932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.327
PM7_LUMO_Energy_ev	-7.381
PM7_COSMO_Area_square_ang	243.38
PM7_COSMO_Volue_cubic_ang	252.58
PM7_Electron_Affinity_ev	7.381
PM7_Ionization_Energy_ev	18.327
PM7_Energy_Gap_ev	10.946
PM7_Global_Hardness_ev	5.473
PM7_Global_Softness_ev	0.1827151470856934
PM7_Chemical_Potential_ev	-12.854
PM7_Electronigativity_ev	12.854
PM7_Back_Donation_Energy_ev	-1.36825
PM7_Electrophilicity_ev	15.094583957610086
OPENEYE_Name	1-[3-[(2~{S})-pyrrolidin-1-ium-2-yl]prop-2-ynyl]pyrrolidin-1-ium
SMILES	C(#CC[NH+]1CCCC1)C2CCC[NH2+]2
Canonical_SMILES	C1CC[NH+](C1)CC#C[C@H]1[NH2+]CCC1
InChI	1/C11H18N2/c1-2-9-13(8-1)10-4-6-11-5-3-7-12-11/h11-12H,1-3,5,7-10H2/p+2/fC11H20N2/h12-13H/q+2
InChI_3D	1S/C11H18N2/c1-2-9-13(8-1)10-4-6-11-5-3-7-12-11/h11-12H,1-3,5,7-10H2/p+2/t11-/m0/s1
AuxInfo	1/1/N:3,4,5,2,6,1,7,8,9,11,10,12,13/E:(1,2)(8,9)/F:m/E:m/rA:33cCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;;s5;s5;s3;s4;s1s6;s2;s7s10;s8s9s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;/rC:-2.0145,4.3239,0;-1.3437,3.5823,0;;1.0015,0,0;-3.6926,7.1634,0;-3.999,6.21,0;-2.6927,7.164,0;-.3065,.9518,0;1.3133,.9518,0;-3.1883,5.6219,0;-.673,2.8406,0;-2.3772,6.2147,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-4.182,7.2662,0;-3.6411,7.6608,0;-4.2483,5.7765,0;-4.4563,6.4122,0;-2.7463,7.6612,0;-2.2041,7.2703,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.5223,5.2498,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.9216,6.4205,0;-2.1254,5.7827,0;.835,1.9145,0;
Duplicates	CHEMBL108306_p7;CHEMBL1203014_m2_p7;CHEMBL2092938_m2_p7;CHEMBL2109969_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108306_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108306_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108306_p7.sdf