CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196345_p0 (2539119)

Formula C₁₅H₂₀N₂O

MW 244.34

InChIKey JGUSBBGMYHLSLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.0212

PSA 32.34

MR 79.3637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.28366

PM7_Total_Energy_ev -2779.97721

PM7_Electronic_Energy_ev -19792.49327

PM7_Dipole_Debye 3.92944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev 0.357

PM7_COSMO_Area_square_ang 282.62

PM7_COSMO_Volue_cubic_ang 314.43

PM7_Electron_Affinity_ev -0.357

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 9.278

PM7_Global_Hardness_ev 4.639

PM7_Global_Softness_ev 0.2155636990730761

PM7_Chemical_Potential_ev -4.282

PM7_Electronigativity_ev 4.282

PM7_Back_Donation_Energy_ev -1.15975

PM7_Electrophilicity_ev 1.9762366889415823

OPENEYE_Name [(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]-pyrrolidin-1-yl-methanone

SMILES c1ccc(cc1)C2CC(NC2)C(=O)N3CCCC3

Canonical_SMILES O=C(N1CCCC1)[C@@H]1NC[C@@H](C1)c1ccccc1

InChI 1/C15H20N2O/c18-15(17-8-4-5-9-17)14-10-13(11-16-14)12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2

InChI_3D 1S/C15H20N2O/c18-15(17-8-4-5-9-17)14-10-13(11-16-14)12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2/t13-,14-/m1/s1

AuxInfo 1/0/N:1,2,3,8,9,4,5,11,12,10,13,6,14,15,7,16,17,18/E:(2,3)(4,5)(6,7)(8,9)/rA:38cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8;s9;;s6s10s13;s7s10;s13s15;s7s11s12;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;/rC:3.5315,8.4767,0;2.537,8.3726,0;4.1237,7.6709,0;2.1304,7.4532,0;3.7172,6.7516,0;2.7185,6.6381,0;.4993,2.5426,0;;1.0015,0,0;1.4229,4.2268,0;-.3065,.9518,0;1.3133,.9518,0;2.9644,4.7312,0;2.0108,5.0376,0;2.0135,3.4199,0;2.9657,3.7267,0;.5008,1.5426,0;-.3675,3.0413,0;3.7338,8.934,0;2.2426,8.7767,0;4.6208,7.7251,0;1.6332,7.4012,0;4.0133,6.3487,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.0507,4.5607,0;1.0522,3.8912,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.4617,4.68,0;3.067,5.2206,0;1.5773,5.2868,0;2.2166,2.963,0;3.37,3.4325,0;

Duplicates CHEMBL5196345_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196345_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196345_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196345_p0.sdf

Formula	C₁₅H₂₀N₂O
MW	244.34
InChIKey	JGUSBBGMYHLSLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.0212
PSA	32.34
MR	79.3637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.28366
PM7_Total_Energy_ev	-2779.97721
PM7_Electronic_Energy_ev	-19792.49327
PM7_Dipole_Debye	3.92944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	0.357
PM7_COSMO_Area_square_ang	282.62
PM7_COSMO_Volue_cubic_ang	314.43
PM7_Electron_Affinity_ev	-0.357
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	9.278
PM7_Global_Hardness_ev	4.639
PM7_Global_Softness_ev	0.2155636990730761
PM7_Chemical_Potential_ev	-4.282
PM7_Electronigativity_ev	4.282
PM7_Back_Donation_Energy_ev	-1.15975
PM7_Electrophilicity_ev	1.9762366889415823
OPENEYE_Name	[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]-pyrrolidin-1-yl-methanone
SMILES	c1ccc(cc1)C2CC(NC2)C(=O)N3CCCC3
Canonical_SMILES	O=C(N1CCCC1)[C@@H]1NC[C@@H](C1)c1ccccc1
InChI	1/C15H20N2O/c18-15(17-8-4-5-9-17)14-10-13(11-16-14)12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2
InChI_3D	1S/C15H20N2O/c18-15(17-8-4-5-9-17)14-10-13(11-16-14)12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2/t13-,14-/m1/s1
AuxInfo	1/0/N:1,2,3,8,9,4,5,11,12,10,13,6,14,15,7,16,17,18/E:(2,3)(4,5)(6,7)(8,9)/rA:38cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8;s9;;s6s10s13;s7s10;s13s15;s7s11s12;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;/rC:3.5315,8.4767,0;2.537,8.3726,0;4.1237,7.6709,0;2.1304,7.4532,0;3.7172,6.7516,0;2.7185,6.6381,0;.4993,2.5426,0;;1.0015,0,0;1.4229,4.2268,0;-.3065,.9518,0;1.3133,.9518,0;2.9644,4.7312,0;2.0108,5.0376,0;2.0135,3.4199,0;2.9657,3.7267,0;.5008,1.5426,0;-.3675,3.0413,0;3.7338,8.934,0;2.2426,8.7767,0;4.6208,7.7251,0;1.6332,7.4012,0;4.0133,6.3487,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.0507,4.5607,0;1.0522,3.8912,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.4617,4.68,0;3.067,5.2206,0;1.5773,5.2868,0;2.2166,2.963,0;3.37,3.4325,0;
Duplicates	CHEMBL5196345_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196345_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196345_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196345_p0.sdf