CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108306_p0 (8865)

Formula C₁₁H₁₈N₂

MW 178.28

InChIKey UYTGFBPEOGYABZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 32

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 1.89

logP 1.1043

PSA 15.27

MR 62.4527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.50618

PM7_Total_Energy_ev -1964.81986

PM7_Electronic_Energy_ev -12127.78881

PM7_Dipole_Debye 2.49132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev 1.458

PM7_COSMO_Area_square_ang 238.34

PM7_COSMO_Volue_cubic_ang 246.15

PM7_Electron_Affinity_ev -1.458

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 10.316

PM7_Global_Hardness_ev 5.158

PM7_Global_Softness_ev 0.19387359441644048

PM7_Chemical_Potential_ev -3.7

PM7_Electronigativity_ev 3.7

PM7_Back_Donation_Energy_ev -1.2895

PM7_Electrophilicity_ev 1.3270647537805351

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

SMILES C(#CCN1CCCC1)C2CCCN2

Canonical_SMILES C1CCN(C1)CC#C[C@@H]1CCCN1

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

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/t11-/m0/s1

AuxInfo 1/0/N:3,4,5,2,6,1,7,8,9,11,10,12,13/E:(1,2)(8,9)/rA:31cCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/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;/rC:.4962,4.5426,0;.4977,3.5426,0;;1.0015,0,0;1.1523,7.0252,0;.2863,6.5222,0;1.8954,6.3561,0;-.3065,.9518,0;1.3133,.9518,0;.4947,5.5426,0;.4993,2.5426,0;1.494,5.4398,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.8577,7.4292,0;1.5236,7.3601,0;-.1891,6.3673,0;.0821,6.9787,0;2.1885,6.7612,0;2.3294,6.1079,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.0025,5.4899,0;.9993,2.5434,0;-.0007,2.5418,0;1.7458,5.0078,0;

Duplicates CHEMBL108306_p0;CHEMBL1203014_m2_p0;CHEMBL2092938_m2_p0;CHEMBL2109969_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108306_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108306_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108306_p0.sdf

Formula	C₁₁H₁₈N₂
MW	178.28
InChIKey	UYTGFBPEOGYABZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	32
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	1.89
logP	1.1043
PSA	15.27
MR	62.4527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.50618
PM7_Total_Energy_ev	-1964.81986
PM7_Electronic_Energy_ev	-12127.78881
PM7_Dipole_Debye	2.49132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	1.458
PM7_COSMO_Area_square_ang	238.34
PM7_COSMO_Volue_cubic_ang	246.15
PM7_Electron_Affinity_ev	-1.458
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	10.316
PM7_Global_Hardness_ev	5.158
PM7_Global_Softness_ev	0.19387359441644048
PM7_Chemical_Potential_ev	-3.7
PM7_Electronigativity_ev	3.7
PM7_Back_Donation_Energy_ev	-1.2895
PM7_Electrophilicity_ev	1.3270647537805351
OPENEYE_Name	1-[3-[(2~{S})-pyrrolidin-2-yl]prop-2-ynyl]pyrrolidine
SMILES	C(#CCN1CCCC1)C2CCCN2
Canonical_SMILES	C1CCN(C1)CC#C[C@@H]1CCCN1
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
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/t11-/m0/s1
AuxInfo	1/0/N:3,4,5,2,6,1,7,8,9,11,10,12,13/E:(1,2)(8,9)/rA:31cCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/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;/rC:.4962,4.5426,0;.4977,3.5426,0;;1.0015,0,0;1.1523,7.0252,0;.2863,6.5222,0;1.8954,6.3561,0;-.3065,.9518,0;1.3133,.9518,0;.4947,5.5426,0;.4993,2.5426,0;1.494,5.4398,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.8577,7.4292,0;1.5236,7.3601,0;-.1891,6.3673,0;.0821,6.9787,0;2.1885,6.7612,0;2.3294,6.1079,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.0025,5.4899,0;.9993,2.5434,0;-.0007,2.5418,0;1.7458,5.0078,0;
Duplicates	CHEMBL108306_p0;CHEMBL1203014_m2_p0;CHEMBL2092938_m2_p0;CHEMBL2109969_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108306_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108306_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108306_p0.sdf