CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196345_p7 (2539120)

Formula C₁₅H₂₁N₂O

MW 245.34

InChIKey JGUSBBGMYHLSLW-NYLADRBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.2354

PSA 36.92

MR 80.3264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.12163

PM7_Total_Energy_ev -2787.40707

PM7_Electronic_Energy_ev -20037.09488

PM7_Dipole_Debye 5.24363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.569

PM7_LUMO_Energy_ev -3.556

PM7_COSMO_Area_square_ang 286.22

PM7_COSMO_Volue_cubic_ang 315.5

PM7_Electron_Affinity_ev 3.556

PM7_Ionization_Energy_ev 12.569

PM7_Energy_Gap_ev 9.013

PM7_Global_Hardness_ev 4.5065

PM7_Global_Softness_ev 0.22190169754798625

PM7_Chemical_Potential_ev -8.0625

PM7_Electronigativity_ev 8.0625

PM7_Back_Donation_Energy_ev -1.126625

PM7_Electrophilicity_ev 7.212238572062576

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

SMILES c1ccc(cc1)C2CC([NH2+]C2)C(=O)N3CCCC3

Canonical_SMILES O=C(N1CCCC1)[C@@H]1[NH2+]C[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/p+1/fC15H21N2O/h16H/q+1

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/p+1/t13-,14-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHH/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;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;3.069,3.2375,0;3.4629,3.7789,0;

Duplicates CHEMBL5196345_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196345_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196345_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196345_p7.sdf

Formula	C₁₅H₂₁N₂O
MW	245.34
InChIKey	JGUSBBGMYHLSLW-NYLADRBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.2354
PSA	36.92
MR	80.3264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.12163
PM7_Total_Energy_ev	-2787.40707
PM7_Electronic_Energy_ev	-20037.09488
PM7_Dipole_Debye	5.24363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.569
PM7_LUMO_Energy_ev	-3.556
PM7_COSMO_Area_square_ang	286.22
PM7_COSMO_Volue_cubic_ang	315.5
PM7_Electron_Affinity_ev	3.556
PM7_Ionization_Energy_ev	12.569
PM7_Energy_Gap_ev	9.013
PM7_Global_Hardness_ev	4.5065
PM7_Global_Softness_ev	0.22190169754798625
PM7_Chemical_Potential_ev	-8.0625
PM7_Electronigativity_ev	8.0625
PM7_Back_Donation_Energy_ev	-1.126625
PM7_Electrophilicity_ev	7.212238572062576
OPENEYE_Name	[(2~{R},4~{S})-4-phenylpyrrolidin-1-ium-2-yl]-pyrrolidin-1-yl-methanone
SMILES	c1ccc(cc1)C2CC([NH2+]C2)C(=O)N3CCCC3
Canonical_SMILES	O=C(N1CCCC1)[C@@H]1[NH2+]C[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/p+1/fC15H21N2O/h16H/q+1
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/p+1/t13-,14-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHH/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;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;3.069,3.2375,0;3.4629,3.7789,0;
Duplicates	CHEMBL5196345_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196345_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196345_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196345_p7.sdf