CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110834_p7 (11726)

Formula C₁₇H₂₇N₂O

MW 275.41

InChIKey DCCNNNJVPQEHNM-HFJTUKHUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.0087

PSA 33.54

MR 88.1394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.37955

PM7_Total_Energy_ev -3114.7634

PM7_Electronic_Energy_ev -24782.46195

PM7_Dipole_Debye 12.60836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.966

PM7_LUMO_Energy_ev -3.542

PM7_COSMO_Area_square_ang 320.76

PM7_COSMO_Volue_cubic_ang 378.97

PM7_Electron_Affinity_ev 3.542

PM7_Ionization_Energy_ev 11.966

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -7.754

PM7_Electronigativity_ev 7.754

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 7.137288224121558

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

SMILES c1ccc(cc1)CC(=O)NC(C[NH+]2CCCC2)C(C)C

Canonical_SMILES CC([C@@H](C[NH+]1CCCC1)NC(=O)Cc1ccccc1)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)/p+1/fC17H27N2O/h18-19H/q+1

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)/p+1/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:47cCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:3.3242,6.636,0;2.3733,6.9457,0;3.537,5.6589,0;1.6278,6.2715,0;2.7915,4.9846,0;1.8331,5.2875,0;.3497,3.946,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7562,3.6532,0;-2.6852,5.0656,0;1.0914,4.6168,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;.5597,2.9683,0;3.695,6.9713,0;2.269,7.4347,0;4.0131,5.5061,0;1.1523,6.4264,0;2.8979,4.4961,0;.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;-2.4208,3.2824,0;-3.0915,4.0241,0;-3.127,3.3178,0;-3.0561,4.7303,0;-2.3144,5.401,0;-3.0206,5.4365,0;.756,4.9876,0;1.4267,4.2459,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.6436,4.6593,0;-1.7146,3.2469,0;-.7071,4.7418,0;.835,1.9145,0;

Duplicates CHEMBL110834_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110834_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110834_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110834_p7.sdf

Formula	C₁₇H₂₇N₂O
MW	275.41
InChIKey	DCCNNNJVPQEHNM-HFJTUKHUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.0087
PSA	33.54
MR	88.1394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.37955
PM7_Total_Energy_ev	-3114.7634
PM7_Electronic_Energy_ev	-24782.46195
PM7_Dipole_Debye	12.60836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.966
PM7_LUMO_Energy_ev	-3.542
PM7_COSMO_Area_square_ang	320.76
PM7_COSMO_Volue_cubic_ang	378.97
PM7_Electron_Affinity_ev	3.542
PM7_Ionization_Energy_ev	11.966
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-7.754
PM7_Electronigativity_ev	7.754
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	7.137288224121558
OPENEYE_Name	~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)propyl]-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)NC(C[NH+]2CCCC2)C(C)C
Canonical_SMILES	CC([C@@H](C[NH+]1CCCC1)NC(=O)Cc1ccccc1)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)/p+1/fC17H27N2O/h18-19H/q+1
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)/p+1/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:47cCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:3.3242,6.636,0;2.3733,6.9457,0;3.537,5.6589,0;1.6278,6.2715,0;2.7915,4.9846,0;1.8331,5.2875,0;.3497,3.946,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7562,3.6532,0;-2.6852,5.0656,0;1.0914,4.6168,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;.5597,2.9683,0;3.695,6.9713,0;2.269,7.4347,0;4.0131,5.5061,0;1.1523,6.4264,0;2.8979,4.4961,0;.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;-2.4208,3.2824,0;-3.0915,4.0241,0;-3.127,3.3178,0;-3.0561,4.7303,0;-2.3144,5.401,0;-3.0206,5.4365,0;.756,4.9876,0;1.4267,4.2459,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.6436,4.6593,0;-1.7146,3.2469,0;-.7071,4.7418,0;.835,1.9145,0;
Duplicates	CHEMBL110834_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110834_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110834_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110834_p7.sdf