CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108100_p7 (8662)

Formula C₉H₁₈N₂

MW 154.25

InChIKey ZPVLKRWFLXAUJC-LGASTNMPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 29

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 1.47

logP -0.5707

PSA 21.05

MR 53.2581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 410.2118

PM7_Total_Energy_ev -1703.6055

PM7_Electronic_Energy_ev -10078.51584

PM7_Dipole_Debye 3.83668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.621

PM7_LUMO_Energy_ev -7.593

PM7_COSMO_Area_square_ang 220.75

PM7_COSMO_Volue_cubic_ang 223.95

PM7_Electron_Affinity_ev 7.593

PM7_Ionization_Energy_ev 18.621

PM7_Energy_Gap_ev 11.028

PM7_Global_Hardness_ev 5.514

PM7_Global_Softness_ev 0.18135654697134568

PM7_Chemical_Potential_ev -13.107

PM7_Electronigativity_ev 13.107

PM7_Back_Donation_Energy_ev -1.3785

PM7_Electrophilicity_ev 15.577933351468989

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

SMILES C(#CC[NH+](C)C)C1CCC[NH2+]1

Canonical_SMILES C[NH+](CC#C[C@@H]1CCC[NH2+]1)C

InChI 1/C9H16N2/c1-11(2)8-4-6-9-5-3-7-10-9/h9-10H,3,5,7-8H2,1-2H3/p+2/fC9H18N2/h10-11H/q+2

InChI_3D 1S/C9H16N2/c1-11(2)8-4-6-9-5-3-7-10-9/h9-10H,3,5,7-8H2,1-2H3/p+2/t9-/m0/s1

AuxInfo 1/1/N:7,8,3,2,4,1,5,9,6,10,11/E:(1,2)/F:m/E:m/rA:29cCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s1s4;;;s2;s5s6;s7s8s9;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:1.8142,1.8173,0;2.3151,2.6828,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.4515,4.9147,0;3.8179,5.2793,0;2.8161,3.5483,0;.5008,1.5426,0;3.317,4.4138,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.201,4.4819,0;2.702,5.3474,0;2.0187,5.1652,0;3.3852,5.5297,0;4.2507,5.0288,0;4.0684,5.712,0;2.3833,3.7987,0;3.2488,3.2978,0;.1654,1.9134,0;.835,1.9145,0;3.7497,4.1633,0;

Duplicates CHEMBL108100_p7;CHEMBL1203013_m2_p7;CHEMBL2092937_m2_p7;CHEMBL2109968_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108100_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108100_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108100_p7.sdf

Formula	C₉H₁₈N₂
MW	154.25
InChIKey	ZPVLKRWFLXAUJC-LGASTNMPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	29
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	1.47
logP	-0.5707
PSA	21.05
MR	53.2581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	410.2118
PM7_Total_Energy_ev	-1703.6055
PM7_Electronic_Energy_ev	-10078.51584
PM7_Dipole_Debye	3.83668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.621
PM7_LUMO_Energy_ev	-7.593
PM7_COSMO_Area_square_ang	220.75
PM7_COSMO_Volue_cubic_ang	223.95
PM7_Electron_Affinity_ev	7.593
PM7_Ionization_Energy_ev	18.621
PM7_Energy_Gap_ev	11.028
PM7_Global_Hardness_ev	5.514
PM7_Global_Softness_ev	0.18135654697134568
PM7_Chemical_Potential_ev	-13.107
PM7_Electronigativity_ev	13.107
PM7_Back_Donation_Energy_ev	-1.3785
PM7_Electrophilicity_ev	15.577933351468989
OPENEYE_Name	dimethyl-[3-[(2~{S})-pyrrolidin-1-ium-2-yl]prop-2-ynyl]ammonium
SMILES	C(#CC[NH+](C)C)C1CCC[NH2+]1
Canonical_SMILES	C[NH+](CC#C[C@@H]1CCC[NH2+]1)C
InChI	1/C9H16N2/c1-11(2)8-4-6-9-5-3-7-10-9/h9-10H,3,5,7-8H2,1-2H3/p+2/fC9H18N2/h10-11H/q+2
InChI_3D	1S/C9H16N2/c1-11(2)8-4-6-9-5-3-7-10-9/h9-10H,3,5,7-8H2,1-2H3/p+2/t9-/m0/s1
AuxInfo	1/1/N:7,8,3,2,4,1,5,9,6,10,11/E:(1,2)/F:m/E:m/rA:29cCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s1s4;;;s2;s5s6;s7s8s9;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:1.8142,1.8173,0;2.3151,2.6828,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.4515,4.9147,0;3.8179,5.2793,0;2.8161,3.5483,0;.5008,1.5426,0;3.317,4.4138,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.201,4.4819,0;2.702,5.3474,0;2.0187,5.1652,0;3.3852,5.5297,0;4.2507,5.0288,0;4.0684,5.712,0;2.3833,3.7987,0;3.2488,3.2978,0;.1654,1.9134,0;.835,1.9145,0;3.7497,4.1633,0;
Duplicates	CHEMBL108100_p7;CHEMBL1203013_m2_p7;CHEMBL2092937_m2_p7;CHEMBL2109968_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108100_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108100_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108100_p7.sdf