CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110834_p0 (11725)

Formula C₁₇H₂₆N₂O

MW 274.41

InChIKey DCCNNNJVPQEHNM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

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 3.04

logP 2.7945

PSA 32.34

MR 87.1767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.20005

PM7_Total_Energy_ev -3107.28037

PM7_Electronic_Energy_ev -24310.36113

PM7_Dipole_Debye 2.70851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 321.96

PM7_COSMO_Volue_cubic_ang 380.4

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -4.358

PM7_Electronigativity_ev 4.358

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 2.197149930587691

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

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

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

InChI 1/C17H26N2O/c1-14(2)16(13-19-10-6-7-11-19)18-17(20)12-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H26N2O/c1-14(2)16(13-19-10-6-7-11-19)18-17(20)12-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,18,20)/t16-/m1/s1

AuxInfo 1/1/N:12,13,1,2,3,8,9,4,5,10,11,14,15,16,6,17,7,19,18,20/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;s6s7;;s12s13;s15s16;s10s11s15;s7s17;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s19;/rC:6.0068,4.417,0;5.5106,3.5488,0;5.508,5.2838,0;4.5054,3.5473,0;4.5028,5.2822,0;3.9964,4.414,0;1.9964,4.4109,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5038,4.5411,0;.4947,5.5426,0;2.9964,4.4124,0;.4993,2.5426,0;.4962,4.5426,0;.4977,3.5426,0;.5008,1.5426,0;1.4977,3.5441,0;1.4951,5.2762,0;6.5068,4.4178,0;5.7619,3.1165,0;5.758,5.7168,0;4.2574,3.1131,0;4.2534,5.7156,0;.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;-.5045,5.0411,0;-.503,4.0411,0;-1.0038,4.5403,0;.9947,5.5434,0;-.0053,5.5418,0;.4939,6.0426,0;2.9972,3.9124,0;2.9957,4.9124,0;.9993,2.5434,0;-.0007,2.5418,0;.9962,4.5434,0;-.0023,3.5418,0;1.7484,3.1115,0;

Duplicates CHEMBL110834_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110834_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110834_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110834_p0.sdf

Formula	C₁₇H₂₆N₂O
MW	274.41
InChIKey	DCCNNNJVPQEHNM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
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	3.04
logP	2.7945
PSA	32.34
MR	87.1767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.20005
PM7_Total_Energy_ev	-3107.28037
PM7_Electronic_Energy_ev	-24310.36113
PM7_Dipole_Debye	2.70851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	321.96
PM7_COSMO_Volue_cubic_ang	380.4
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-4.358
PM7_Electronigativity_ev	4.358
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	2.197149930587691
OPENEYE_Name	~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)NC(CN2CCCC2)C(C)C
Canonical_SMILES	CC([C@H](NC(=O)Cc1ccccc1)CN1CCCC1)C
InChI	1/C17H26N2O/c1-14(2)16(13-19-10-6-7-11-19)18-17(20)12-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H26N2O/c1-14(2)16(13-19-10-6-7-11-19)18-17(20)12-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,18,20)/t16-/m1/s1
AuxInfo	1/1/N:12,13,1,2,3,8,9,4,5,10,11,14,15,16,6,17,7,19,18,20/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;s6s7;;s12s13;s15s16;s10s11s15;s7s17;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s19;/rC:6.0068,4.417,0;5.5106,3.5488,0;5.508,5.2838,0;4.5054,3.5473,0;4.5028,5.2822,0;3.9964,4.414,0;1.9964,4.4109,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5038,4.5411,0;.4947,5.5426,0;2.9964,4.4124,0;.4993,2.5426,0;.4962,4.5426,0;.4977,3.5426,0;.5008,1.5426,0;1.4977,3.5441,0;1.4951,5.2762,0;6.5068,4.4178,0;5.7619,3.1165,0;5.758,5.7168,0;4.2574,3.1131,0;4.2534,5.7156,0;.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;-.5045,5.0411,0;-.503,4.0411,0;-1.0038,4.5403,0;.9947,5.5434,0;-.0053,5.5418,0;.4939,6.0426,0;2.9972,3.9124,0;2.9957,4.9124,0;.9993,2.5434,0;-.0007,2.5418,0;.9962,4.5434,0;-.0023,3.5418,0;1.7484,3.1115,0;
Duplicates	CHEMBL110834_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110834_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110834_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110834_p0.sdf