CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108393_p7 (8971)

Formula C₁₈H₂₉N₂O

MW 289.44

InChIKey INNSVQUJUIUHFT-LOTKCGNGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 2.96

PSA 24.75

MR 93.0407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.47518

PM7_Total_Energy_ev -3264.36473

PM7_Electronic_Energy_ev -27431.28001

PM7_Dipole_Debye 10.46628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.76

PM7_LUMO_Energy_ev -3.164

PM7_COSMO_Area_square_ang 335.42

PM7_COSMO_Volue_cubic_ang 402.51

PM7_Electron_Affinity_ev 3.164

PM7_Ionization_Energy_ev 11.76

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -7.462

PM7_Electronigativity_ev 7.462

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 6.477599348534202

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

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

Canonical_SMILES CC([C@H](N(C(=O)Cc1ccccc1)C)C[NH+]1CCCC1)C

InChI 1/C18H28N2O/c1-15(2)17(14-20-11-7-8-12-20)19(3)18(21)13-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/p+1/fC18H29N2O/h20H/q+1

InChI_3D 1S/C18H28N2O/c1-15(2)17(14-20-11-7-8-12-20)19(3)18(21)13-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,3,8,9,4,5,10,11,15,16,17,6,18,7,20,19,21/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6s7;;s12s13;s16s17;s10s11s16;s7s14s18;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;s18;s19;/rC:2.1624,7.9206,0;2.3753,6.9435,0;1.2115,8.2304,0;1.6297,6.2693,0;.466,7.5561,0;.6713,6.5722,0;-.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;2.5333,8.256,0;2.8514,6.7907,0;1.1072,8.7193,0;1.7362,5.7808,0;-.0094,7.711,0;.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;.265,5.5306,0;-.4058,6.2723,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;

Duplicates CHEMBL108393_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108393_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108393_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108393_p7.sdf

Formula	C₁₈H₂₉N₂O
MW	289.44
InChIKey	INNSVQUJUIUHFT-LOTKCGNGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	2.96
PSA	24.75
MR	93.0407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.47518
PM7_Total_Energy_ev	-3264.36473
PM7_Electronic_Energy_ev	-27431.28001
PM7_Dipole_Debye	10.46628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.76
PM7_LUMO_Energy_ev	-3.164
PM7_COSMO_Area_square_ang	335.42
PM7_COSMO_Volue_cubic_ang	402.51
PM7_Electron_Affinity_ev	3.164
PM7_Ionization_Energy_ev	11.76
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-7.462
PM7_Electronigativity_ev	7.462
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	6.477599348534202
OPENEYE_Name	~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)propyl]-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)N(C)C(C[NH+]2CCCC2)C(C)C
Canonical_SMILES	CC([C@H](N(C(=O)Cc1ccccc1)C)C[NH+]1CCCC1)C
InChI	1/C18H28N2O/c1-15(2)17(14-20-11-7-8-12-20)19(3)18(21)13-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/p+1/fC18H29N2O/h20H/q+1
InChI_3D	1S/C18H28N2O/c1-15(2)17(14-20-11-7-8-12-20)19(3)18(21)13-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,3,8,9,4,5,10,11,15,16,17,6,18,7,20,19,21/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6s7;;s12s13;s16s17;s10s11s16;s7s14s18;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;s18;s19;/rC:2.1624,7.9206,0;2.3753,6.9435,0;1.2115,8.2304,0;1.6297,6.2693,0;.466,7.5561,0;.6713,6.5722,0;-.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;2.5333,8.256,0;2.8514,6.7907,0;1.1072,8.7193,0;1.7362,5.7808,0;-.0094,7.711,0;.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;.265,5.5306,0;-.4058,6.2723,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;
Duplicates	CHEMBL108393_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108393_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108393_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108393_p7.sdf