CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107702_p7 (8238)

Formula C₁₉H₃₁N₂O₂

MW 319.47

InChIKey OXTNFEJOXMBLCK-YQDQZFAGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 55

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 3.1

logP 2.9686

PSA 33.98

MR 99.5327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.45566

PM7_Total_Energy_ev -3709.29574

PM7_Electronic_Energy_ev -31441.18805

PM7_Dipole_Debye 12.35404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.906

PM7_LUMO_Energy_ev -3.14

PM7_COSMO_Area_square_ang 364.74

PM7_COSMO_Volue_cubic_ang 434.06

PM7_Electron_Affinity_ev 3.14

PM7_Ionization_Energy_ev 10.906

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -7.023

PM7_Electronigativity_ev 7.023

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 6.351085372134947

OPENEYE_Name 2-(4-methoxyphenyl)-~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)propyl]acetamide

SMILES c1cc(ccc1CC(=O)N(C)C(C[NH+]2CCCC2)C(C)C)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)N([C@@H](C(C)C)C[NH+]1CCCC1)C

InChI 1/C19H30N2O2/c1-15(2)18(14-21-11-5-6-12-21)20(3)19(22)13-16-7-9-17(23-4)10-8-16/h7-10,15,18H,5-6,11-14H2,1-4H3/p+1/fC19H31N2O2/h21H/q+1

InChI_3D 1S/C19H30N2O2/c1-15(2)18(14-21-11-5-6-12-21)20(3)19(22)13-16-7-9-17(23-4)10-8-16/h7-10,15,18H,5-6,11-14H2,1-4H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:12,13,14,15,8,9,1,2,3,4,10,11,16,17,18,5,6,19,7,21,20,22,23/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;;;s5s7;;s12s13;s17s18;s10s11s17;s7s14s19;d7;s6s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:.4584,7.5493,0;1.6222,6.2624,0;1.204,8.2235,0;2.3677,6.9367,0;.6713,6.5722,0;2.1624,7.9206,0;-.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;2.6941,9.5691,0;-.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;2.9041,8.5914,0;-.0177,7.7021,0;1.7265,5.7734,0;1.0975,8.712,0;2.8431,6.7818,0;.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;2.2052,9.464,0;3.1829,9.6741,0;2.5891,10.0579,0;.265,5.5306,0;-.4058,6.2723,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;

Duplicates CHEMBL107702_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107702_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107702_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107702_p7.sdf

Formula	C₁₉H₃₁N₂O₂
MW	319.47
InChIKey	OXTNFEJOXMBLCK-YQDQZFAGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	55
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	3.1
logP	2.9686
PSA	33.98
MR	99.5327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.45566
PM7_Total_Energy_ev	-3709.29574
PM7_Electronic_Energy_ev	-31441.18805
PM7_Dipole_Debye	12.35404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.906
PM7_LUMO_Energy_ev	-3.14
PM7_COSMO_Area_square_ang	364.74
PM7_COSMO_Volue_cubic_ang	434.06
PM7_Electron_Affinity_ev	3.14
PM7_Ionization_Energy_ev	10.906
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-7.023
PM7_Electronigativity_ev	7.023
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	6.351085372134947
OPENEYE_Name	2-(4-methoxyphenyl)-~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)propyl]acetamide
SMILES	c1cc(ccc1CC(=O)N(C)C(C[NH+]2CCCC2)C(C)C)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)N([C@@H](C(C)C)C[NH+]1CCCC1)C
InChI	1/C19H30N2O2/c1-15(2)18(14-21-11-5-6-12-21)20(3)19(22)13-16-7-9-17(23-4)10-8-16/h7-10,15,18H,5-6,11-14H2,1-4H3/p+1/fC19H31N2O2/h21H/q+1
InChI_3D	1S/C19H30N2O2/c1-15(2)18(14-21-11-5-6-12-21)20(3)19(22)13-16-7-9-17(23-4)10-8-16/h7-10,15,18H,5-6,11-14H2,1-4H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:12,13,14,15,8,9,1,2,3,4,10,11,16,17,18,5,6,19,7,21,20,22,23/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;;;s5s7;;s12s13;s17s18;s10s11s17;s7s14s19;d7;s6s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:.4584,7.5493,0;1.6222,6.2624,0;1.204,8.2235,0;2.3677,6.9367,0;.6713,6.5722,0;2.1624,7.9206,0;-.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;2.6941,9.5691,0;-.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;2.9041,8.5914,0;-.0177,7.7021,0;1.7265,5.7734,0;1.0975,8.712,0;2.8431,6.7818,0;.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;2.2052,9.464,0;3.1829,9.6741,0;2.5891,10.0579,0;.265,5.5306,0;-.4058,6.2723,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;
Duplicates	CHEMBL107702_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107702_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107702_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107702_p7.sdf