CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109815_s0_p0 (10576)

Formula C₁₃H₂₀N₂O

MW 220.31

InChIKey RBHAGHKWJLVUQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 0.8298

PSA 23.55

MR 72.361

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.11296

PM7_Total_Energy_ev -2533.28258

PM7_Electronic_Energy_ev -16570.99597

PM7_Dipole_Debye 4.36444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev 1.208

PM7_COSMO_Area_square_ang 278.13

PM7_COSMO_Volue_cubic_ang 294.51

PM7_Electron_Affinity_ev -1.208

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 10.165

PM7_Global_Hardness_ev 5.0825

PM7_Global_Softness_ev 0.19675356615838663

PM7_Chemical_Potential_ev -3.8745

PM7_Electronigativity_ev 3.8745

PM7_Back_Donation_Energy_ev -1.270625

PM7_Electrophilicity_ev 1.476807697983276

OPENEYE_Name (3~{R})-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

SMILES C(#CCN1CCCC1)CN2C(=O)C(CC2)C

Canonical_SMILES O=C1[C@H](C)CCN1CC#CCN1CCCC1

InChI 1/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3

InChI_3D 1S/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:11,4,5,2,1,6,7,8,13,12,9,10,3,15,14,16/E:(2,3)(7,8)/rA:36cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s4;s5;s6;s3s6;s10;s1;s2;s3s9s12;s7s8s13;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-.5038,3.5426,0;-.5053,4.5426,0;-1.308,.9518,0;-.0075,8.0852,0;-1.009,8.0852,0;;.299,7.1334,0;-1.3208,7.1334,0;.3118,.9518,0;-1.0015,0,0;-2.7139,-.3609,0;-.5022,2.5426,0;-.5068,5.5426,0;-.5007,1.5426,0;-.5083,6.5426,0;-2.2592,1.2604,0;-.0594,8.5825,0;.4817,8.1883,0;-1.4979,8.1899,0;-.9564,8.5824,0;.4889,-.1047,0;-.0527,-.4972,0;.7559,7.3365,0;.5496,6.7007,0;-1.5713,6.7006,0;-1.7773,7.3376,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;-2.817,.1284,0;-2.6108,-.8501,0;-3.2031,-.464,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0068,5.5418,0;-.0068,5.5434,0;

Duplicates CHEMBL109815_s0_p0;CHEMBL118292_p0;CHEMBL118700_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109815_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109815_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109815_s0_p0.sdf

Formula	C₁₃H₂₀N₂O
MW	220.31
InChIKey	RBHAGHKWJLVUQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	0.8298
PSA	23.55
MR	72.361
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.11296
PM7_Total_Energy_ev	-2533.28258
PM7_Electronic_Energy_ev	-16570.99597
PM7_Dipole_Debye	4.36444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	1.208
PM7_COSMO_Area_square_ang	278.13
PM7_COSMO_Volue_cubic_ang	294.51
PM7_Electron_Affinity_ev	-1.208
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	10.165
PM7_Global_Hardness_ev	5.0825
PM7_Global_Softness_ev	0.19675356615838663
PM7_Chemical_Potential_ev	-3.8745
PM7_Electronigativity_ev	3.8745
PM7_Back_Donation_Energy_ev	-1.270625
PM7_Electrophilicity_ev	1.476807697983276
OPENEYE_Name	(3~{R})-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILES	C(#CCN1CCCC1)CN2C(=O)C(CC2)C
Canonical_SMILES	O=C1[C@H](C)CCN1CC#CCN1CCCC1
InChI	1/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3
InChI_3D	1S/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:11,4,5,2,1,6,7,8,13,12,9,10,3,15,14,16/E:(2,3)(7,8)/rA:36cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s4;s5;s6;s3s6;s10;s1;s2;s3s9s12;s7s8s13;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-.5038,3.5426,0;-.5053,4.5426,0;-1.308,.9518,0;-.0075,8.0852,0;-1.009,8.0852,0;;.299,7.1334,0;-1.3208,7.1334,0;.3118,.9518,0;-1.0015,0,0;-2.7139,-.3609,0;-.5022,2.5426,0;-.5068,5.5426,0;-.5007,1.5426,0;-.5083,6.5426,0;-2.2592,1.2604,0;-.0594,8.5825,0;.4817,8.1883,0;-1.4979,8.1899,0;-.9564,8.5824,0;.4889,-.1047,0;-.0527,-.4972,0;.7559,7.3365,0;.5496,6.7007,0;-1.5713,6.7006,0;-1.7773,7.3376,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;-2.817,.1284,0;-2.6108,-.8501,0;-3.2031,-.464,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0068,5.5418,0;-.0068,5.5434,0;
Duplicates	CHEMBL109815_s0_p0;CHEMBL118292_p0;CHEMBL118700_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109815_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109815_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109815_s0_p0.sdf