CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107543_p7 (8060)

Formula C₁₈H₂₉N₂O₂

MW 305.44

InChIKey IOIKZAWJOSFDMX-DMZBRMSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.7963

PSA 33.98

MR 94.5667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.72361

PM7_Total_Energy_ev -3558.45471

PM7_Electronic_Energy_ev -29303.70265

PM7_Dipole_Debye 16.93786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.303

PM7_LUMO_Energy_ev -3.966

PM7_COSMO_Area_square_ang 350.81

PM7_COSMO_Volue_cubic_ang 416.98

PM7_Electron_Affinity_ev 3.966

PM7_Ionization_Energy_ev 11.303

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -7.6345

PM7_Electronigativity_ev 7.6345

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 7.944063002589615

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

SMILES c1ccc(cc1)OCC(=O)N(C)C(C[NH+]2CCCC2)C(C)C

Canonical_SMILES CC([C@H](N(C(=O)COc1ccccc1)C)C[NH+]1CCCC1)C

InChI 1/C18H28N2O2/c1-15(2)17(13-20-11-7-8-12-20)19(3)18(21)14-22-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/p+1/fC18H29N2O2/h20H/q+1

InChI_3D 1S/C18H28N2O2/c1-15(2)17(13-20-11-7-8-12-20)19(3)18(21)14-22-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,3,8,9,4,5,10,11,16,15,17,6,18,7,20,19,21,22/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s7;;s12s13;s16s17;s10s11s16;s7s14s18;d7;s6s15;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;s18;s19;/rC:3.5364,5.6481,0;2.7966,4.9752,0;3.3292,6.6264,0;1.8399,5.2838,0;2.3725,6.935,0;1.623,6.2652,0;-.8121,5.2307,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7562,3.6532,0;-2.6852,5.0656,0;.3497,3.946,0;-.0704,5.9014,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;-1.7638,5.5376,0;.6713,6.5722,0;4.0122,5.4946,0;2.9023,4.4865,0;3.7005,6.9613,0;1.4701,4.9473,0;2.2689,7.4242,0;.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;.5032,4.4219,0;.1962,3.4702,0;.8255,3.7926,0;-.4058,6.2723,0;.265,5.5306,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;

Duplicates CHEMBL107543_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107543_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107543_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107543_p7.sdf

Formula	C₁₈H₂₉N₂O₂
MW	305.44
InChIKey	IOIKZAWJOSFDMX-DMZBRMSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.7963
PSA	33.98
MR	94.5667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.72361
PM7_Total_Energy_ev	-3558.45471
PM7_Electronic_Energy_ev	-29303.70265
PM7_Dipole_Debye	16.93786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.303
PM7_LUMO_Energy_ev	-3.966
PM7_COSMO_Area_square_ang	350.81
PM7_COSMO_Volue_cubic_ang	416.98
PM7_Electron_Affinity_ev	3.966
PM7_Ionization_Energy_ev	11.303
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-7.6345
PM7_Electronigativity_ev	7.6345
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	7.944063002589615
OPENEYE_Name	~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)propyl]-2-phenoxy-acetamide
SMILES	c1ccc(cc1)OCC(=O)N(C)C(C[NH+]2CCCC2)C(C)C
Canonical_SMILES	CC([C@H](N(C(=O)COc1ccccc1)C)C[NH+]1CCCC1)C
InChI	1/C18H28N2O2/c1-15(2)17(13-20-11-7-8-12-20)19(3)18(21)14-22-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/p+1/fC18H29N2O2/h20H/q+1
InChI_3D	1S/C18H28N2O2/c1-15(2)17(13-20-11-7-8-12-20)19(3)18(21)14-22-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,3,8,9,4,5,10,11,16,15,17,6,18,7,20,19,21,22/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s7;;s12s13;s16s17;s10s11s16;s7s14s18;d7;s6s15;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;s18;s19;/rC:3.5364,5.6481,0;2.7966,4.9752,0;3.3292,6.6264,0;1.8399,5.2838,0;2.3725,6.935,0;1.623,6.2652,0;-.8121,5.2307,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7562,3.6532,0;-2.6852,5.0656,0;.3497,3.946,0;-.0704,5.9014,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;-1.7638,5.5376,0;.6713,6.5722,0;4.0122,5.4946,0;2.9023,4.4865,0;3.7005,6.9613,0;1.4701,4.9473,0;2.2689,7.4242,0;.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;.5032,4.4219,0;.1962,3.4702,0;.8255,3.7926,0;-.4058,6.2723,0;.265,5.5306,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;
Duplicates	CHEMBL107543_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107543_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107543_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107543_p7.sdf