CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108100_p0 (8661)

Formula C₉H₁₆N₂

MW 152.24

InChIKey ZPVLKRWFLXAUJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 0.6322

PSA 15.27

MR 51.0377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.71528

PM7_Total_Energy_ev -1692.14673

PM7_Electronic_Energy_ev -9600.27295

PM7_Dipole_Debye 1.77739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev 1.417

PM7_COSMO_Area_square_ang 215.52

PM7_COSMO_Volue_cubic_ang 216.96

PM7_Electron_Affinity_ev -1.417

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 10.306

PM7_Global_Hardness_ev 5.153

PM7_Global_Softness_ev 0.19406171162429653

PM7_Chemical_Potential_ev -3.736

PM7_Electronigativity_ev 3.736

PM7_Back_Donation_Energy_ev -1.28825

PM7_Electrophilicity_ev 1.3543271880457985

OPENEYE_Name ~{N},~{N}-dimethyl-3-[(2~{S})-pyrrolidin-2-yl]prop-2-yn-1-amine

SMILES C(#CCN(C)C)C1CCCN1

Canonical_SMILES CN(CC#C[C@@H]1CCCN1)C

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

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

AuxInfo 1/0/N:7,8,3,2,4,1,5,9,6,10,11/E:(1,2)/rA:27cCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s1s4;;;s2;s5s6;s7s8s9;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:2.9108,.2372,0;3.8236,-.1711,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.4593,-.4014,0;5.7521,-1.9824,0;4.7364,-.5794,0;.5008,1.5426,0;5.6493,-.9877,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;6.1661,.0037,0;6.7525,-.8064,0;6.8643,-.1082,0;6.2494,-1.931,0;5.2547,-2.0338,0;5.8035,-2.4798,0;4.5323,-1.0358,0;4.9406,-.123,0;.5,2.0426,0;

Duplicates CHEMBL108100_p0;CHEMBL1203013_m2_p0;CHEMBL2092937_m2_p0;CHEMBL2109968_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108100_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108100_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108100_p0.sdf

Formula	C₉H₁₆N₂
MW	152.24
InChIKey	ZPVLKRWFLXAUJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	0.6322
PSA	15.27
MR	51.0377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.71528
PM7_Total_Energy_ev	-1692.14673
PM7_Electronic_Energy_ev	-9600.27295
PM7_Dipole_Debye	1.77739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	1.417
PM7_COSMO_Area_square_ang	215.52
PM7_COSMO_Volue_cubic_ang	216.96
PM7_Electron_Affinity_ev	-1.417
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	10.306
PM7_Global_Hardness_ev	5.153
PM7_Global_Softness_ev	0.19406171162429653
PM7_Chemical_Potential_ev	-3.736
PM7_Electronigativity_ev	3.736
PM7_Back_Donation_Energy_ev	-1.28825
PM7_Electrophilicity_ev	1.3543271880457985
OPENEYE_Name	~{N},~{N}-dimethyl-3-[(2~{S})-pyrrolidin-2-yl]prop-2-yn-1-amine
SMILES	C(#CCN(C)C)C1CCCN1
Canonical_SMILES	CN(CC#C[C@@H]1CCCN1)C
InChI	1/C9H16N2/c1-11(2)8-4-6-9-5-3-7-10-9/h9-10H,3,5,7-8H2,1-2H3
InChI_3D	1S/C9H16N2/c1-11(2)8-4-6-9-5-3-7-10-9/h9-10H,3,5,7-8H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:7,8,3,2,4,1,5,9,6,10,11/E:(1,2)/rA:27cCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s1s4;;;s2;s5s6;s7s8s9;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:2.9108,.2372,0;3.8236,-.1711,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.4593,-.4014,0;5.7521,-1.9824,0;4.7364,-.5794,0;.5008,1.5426,0;5.6493,-.9877,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;6.1661,.0037,0;6.7525,-.8064,0;6.8643,-.1082,0;6.2494,-1.931,0;5.2547,-2.0338,0;5.8035,-2.4798,0;4.5323,-1.0358,0;4.9406,-.123,0;.5,2.0426,0;
Duplicates	CHEMBL108100_p0;CHEMBL1203013_m2_p0;CHEMBL2092937_m2_p0;CHEMBL2109968_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108100_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108100_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108100_p0.sdf