CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106726_p0 (7128)

Formula C₁₉H₃₀N₂O

MW 302.46

InChIKey BSCWNOXVNYDFLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

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 3.65

logP 3.1359

PSA 23.55

MR 96.885

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.44805

PM7_Total_Energy_ev -3406.69841

PM7_Electronic_Energy_ev -28720.94336

PM7_Dipole_Debye 4.51899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev 0.354

PM7_COSMO_Area_square_ang 352.34

PM7_COSMO_Volue_cubic_ang 422.2

PM7_Electron_Affinity_ev -0.354

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -4.1305

PM7_Electronigativity_ev 4.1305

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 1.9022221262125099

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

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

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

InChI 1/C19H30N2O/c1-4-21(19(22)14-17-10-6-5-7-11-17)18(16(2)3)15-20-12-8-9-13-20/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3

InChI_3D 1S/C19H30N2O/c1-4-21(19(22)14-17-10-6-5-7-11-17)18(16(2)3)15-20-12-8-9-13-20/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:12,13,14,17,1,2,3,8,9,4,5,10,11,15,16,18,6,19,7,20,21,22/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:52cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6s7;;s12;s13s14;s16s18;s10s11s16;s7s17s19;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;s19;/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;2.4939,6.0277,0;-.5049,5.2911,0;.4935,6.2926,0;2.9979,3.4304,0;.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;2.9273,5.7784,0;2.0606,6.277,0;2.7433,6.4611,0;-.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;.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 CHEMBL106726_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106726_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106726_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106726_p0.sdf

Formula	C₁₉H₃₀N₂O
MW	302.46
InChIKey	BSCWNOXVNYDFLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
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	3.65
logP	3.1359
PSA	23.55
MR	96.885
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.44805
PM7_Total_Energy_ev	-3406.69841
PM7_Electronic_Energy_ev	-28720.94336
PM7_Dipole_Debye	4.51899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	0.354
PM7_COSMO_Area_square_ang	352.34
PM7_COSMO_Volue_cubic_ang	422.2
PM7_Electron_Affinity_ev	-0.354
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-4.1305
PM7_Electronigativity_ev	4.1305
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	1.9022221262125099
OPENEYE_Name	~{N}-ethyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)N(CC)C(CN2CCCC2)C(C)C
Canonical_SMILES	CCN([C@@H](C(C)C)CN1CCCC1)C(=O)Cc1ccccc1
InChI	1/C19H30N2O/c1-4-21(19(22)14-17-10-6-5-7-11-17)18(16(2)3)15-20-12-8-9-13-20/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3
InChI_3D	1S/C19H30N2O/c1-4-21(19(22)14-17-10-6-5-7-11-17)18(16(2)3)15-20-12-8-9-13-20/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:12,13,14,17,1,2,3,8,9,4,5,10,11,15,16,18,6,19,7,20,21,22/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:52cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6s7;;s12;s13s14;s16s18;s10s11s16;s7s17s19;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;s19;/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;2.4939,6.0277,0;-.5049,5.2911,0;.4935,6.2926,0;2.9979,3.4304,0;.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;2.9273,5.7784,0;2.0606,6.277,0;2.7433,6.4611,0;-.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;.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	CHEMBL106726_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106726_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106726_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106726_p0.sdf