CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109115_p0 (9766)

Formula C₂₀H₃₂N₂O

MW 316.49

InChIKey BJHZCCULJAFEHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 3

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 4.14

logP 3.526

PSA 23.55

MR 101.692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.92629

PM7_Total_Energy_ev -3556.65882

PM7_Electronic_Energy_ev -30912.45672

PM7_Dipole_Debye 4.57866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev 0.357

PM7_COSMO_Area_square_ang 371.79

PM7_COSMO_Volue_cubic_ang 445.73

PM7_Electron_Affinity_ev -0.357

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 8.971

PM7_Global_Hardness_ev 4.4855

PM7_Global_Softness_ev 0.22294058633374206

PM7_Chemical_Potential_ev -4.1285

PM7_Electronigativity_ev 4.1285

PM7_Back_Donation_Energy_ev -1.121375

PM7_Electrophilicity_ev 1.8999567773938246

OPENEYE_Name ~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]-2-phenyl-~{N}-propyl-acetamide

SMILES c1ccc(cc1)CC(=O)N(CCC)C(CN2CCCC2)C(C)C

Canonical_SMILES CCCN([C@@H](C(C)C)CN1CCCC1)C(=O)Cc1ccccc1

InChI 1/C20H32N2O/c1-4-12-22(20(23)15-18-10-6-5-7-11-18)19(17(2)3)16-21-13-8-9-14-21/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3

InChI_3D 1S/C20H32N2O/c1-4-12-22(20(23)15-18-10-6-5-7-11-18)19(17(2)3)16-21-13-8-9-14-21/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3/t19-/m1/s1

AuxInfo 1/0/N:12,13,14,16,1,2,3,8,9,4,5,18,10,11,15,17,19,6,20,7,21,22,23/E:(2,3)(6,7)(8,9)(10,11)(13,14)/rA:55cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6s7;s12;;s16;s13s14;s17s19;s10s11s17;s7s18s20;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:6.0083,3.435,0;5.5095,4.3017,0;5.5121,2.5667,0;4.5043,4.3002,0;4.5069,2.5652,0;3.9979,3.4319,0;1.9979,3.4289,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.9926,6.8945,0;-.5049,5.2911,0;.4935,6.2926,0;2.9979,3.4304,0;2.4939,6.0277,0;.4981,3.2926,0;1.9953,5.1609,0;.4951,5.2926,0;.4966,4.2926,0;.5008,1.5426,0;1.4966,4.2941,0;1.4992,2.5621,0;6.5083,3.4358,0;5.7595,4.7348,0;5.7634,2.1345,0;4.2549,4.7336,0;4.2589,2.1311,0;.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;1.7697,.7476,0;2.5592,7.1438,0;3.426,6.6452,0;3.242,7.3279,0;-.5057,5.7911,0;-.5042,4.7911,0;-1.0049,5.2903,0;.9935,6.2934,0;-.0065,6.2918,0;.4928,6.7926,0;2.9972,3.9304,0;2.9987,2.9304,0;2.9273,5.7784,0;2.0606,6.277,0;.9981,3.2934,0;-.0019,3.2918,0;2.4287,4.9116,0;1.5619,5.4103,0;.9951,5.2934,0;-.0034,4.2918,0;

Duplicates CHEMBL109115_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109115_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109115_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109115_p0.sdf

Formula	C₂₀H₃₂N₂O
MW	316.49
InChIKey	BJHZCCULJAFEHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	3
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	4.14
logP	3.526
PSA	23.55
MR	101.692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.92629
PM7_Total_Energy_ev	-3556.65882
PM7_Electronic_Energy_ev	-30912.45672
PM7_Dipole_Debye	4.57866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	0.357
PM7_COSMO_Area_square_ang	371.79
PM7_COSMO_Volue_cubic_ang	445.73
PM7_Electron_Affinity_ev	-0.357
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	8.971
PM7_Global_Hardness_ev	4.4855
PM7_Global_Softness_ev	0.22294058633374206
PM7_Chemical_Potential_ev	-4.1285
PM7_Electronigativity_ev	4.1285
PM7_Back_Donation_Energy_ev	-1.121375
PM7_Electrophilicity_ev	1.8999567773938246
OPENEYE_Name	~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]-2-phenyl-~{N}-propyl-acetamide
SMILES	c1ccc(cc1)CC(=O)N(CCC)C(CN2CCCC2)C(C)C
Canonical_SMILES	CCCN([C@@H](C(C)C)CN1CCCC1)C(=O)Cc1ccccc1
InChI	1/C20H32N2O/c1-4-12-22(20(23)15-18-10-6-5-7-11-18)19(17(2)3)16-21-13-8-9-14-21/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3
InChI_3D	1S/C20H32N2O/c1-4-12-22(20(23)15-18-10-6-5-7-11-18)19(17(2)3)16-21-13-8-9-14-21/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3/t19-/m1/s1
AuxInfo	1/0/N:12,13,14,16,1,2,3,8,9,4,5,18,10,11,15,17,19,6,20,7,21,22,23/E:(2,3)(6,7)(8,9)(10,11)(13,14)/rA:55cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6s7;s12;;s16;s13s14;s17s19;s10s11s17;s7s18s20;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:6.0083,3.435,0;5.5095,4.3017,0;5.5121,2.5667,0;4.5043,4.3002,0;4.5069,2.5652,0;3.9979,3.4319,0;1.9979,3.4289,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.9926,6.8945,0;-.5049,5.2911,0;.4935,6.2926,0;2.9979,3.4304,0;2.4939,6.0277,0;.4981,3.2926,0;1.9953,5.1609,0;.4951,5.2926,0;.4966,4.2926,0;.5008,1.5426,0;1.4966,4.2941,0;1.4992,2.5621,0;6.5083,3.4358,0;5.7595,4.7348,0;5.7634,2.1345,0;4.2549,4.7336,0;4.2589,2.1311,0;.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;1.7697,.7476,0;2.5592,7.1438,0;3.426,6.6452,0;3.242,7.3279,0;-.5057,5.7911,0;-.5042,4.7911,0;-1.0049,5.2903,0;.9935,6.2934,0;-.0065,6.2918,0;.4928,6.7926,0;2.9972,3.9304,0;2.9987,2.9304,0;2.9273,5.7784,0;2.0606,6.277,0;.9981,3.2934,0;-.0019,3.2918,0;2.4287,4.9116,0;1.5619,5.4103,0;.9951,5.2934,0;-.0034,4.2918,0;
Duplicates	CHEMBL109115_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109115_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109115_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109115_p0.sdf