CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107652_p7 (8176)

Formula C₁₉H₃₁N₂O

MW 303.47

InChIKey ZAJKDVKEEBHKIH-OAHISCALNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

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 3.33

logP 3.3501

PSA 24.75

MR 97.8477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.51953

PM7_Total_Energy_ev -3414.44417

PM7_Electronic_Energy_ev -28914.94573

PM7_Dipole_Debye 12.72303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.518

PM7_LUMO_Energy_ev -3.266

PM7_COSMO_Area_square_ang 357.61

PM7_COSMO_Volue_cubic_ang 419.67

PM7_Electron_Affinity_ev 3.266

PM7_Ionization_Energy_ev 11.518

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -7.392

PM7_Electronigativity_ev 7.392

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 6.621626757149782

OPENEYE_Name ~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)propyl]-3-phenyl-propanamide

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

Canonical_SMILES CC([C@H](N(C(=O)CCc1ccccc1)C)C[NH+]1CCCC1)C

InChI 1/C19H30N2O/c1-16(2)18(15-21-13-7-8-14-21)20(3)19(22)12-11-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3/p+1/fC19H31N2O/h21H/q+1

InChI_3D 1S/C19H30N2O/c1-16(2)18(15-21-13-7-8-14-21)20(3)19(22)12-11-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,3,8,9,4,5,15,16,10,11,17,18,6,19,7,21,20,22/E:(1,2)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6;s7s15;;s12s13;s17s18;s10s11s17;s7s14s19;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;s17;s18;s19;s20;/rC:2.9041,8.5914,0;3.117,7.6143,0;1.9532,8.9011,0;2.3714,6.94,0;1.2077,8.2269,0;1.413,7.2429,0;-.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;.6713,6.5722,0;-.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;3.2749,8.9267,0;3.5931,7.4615,0;1.8489,9.3901,0;2.4779,6.4515,0;.7323,8.3817,0;.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;1.0067,6.2013,0;.3359,6.943,0;-.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 CHEMBL107652_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107652_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107652_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107652_p7.sdf

Formula	C₁₉H₃₁N₂O
MW	303.47
InChIKey	ZAJKDVKEEBHKIH-OAHISCALNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
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	3.33
logP	3.3501
PSA	24.75
MR	97.8477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.51953
PM7_Total_Energy_ev	-3414.44417
PM7_Electronic_Energy_ev	-28914.94573
PM7_Dipole_Debye	12.72303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.518
PM7_LUMO_Energy_ev	-3.266
PM7_COSMO_Area_square_ang	357.61
PM7_COSMO_Volue_cubic_ang	419.67
PM7_Electron_Affinity_ev	3.266
PM7_Ionization_Energy_ev	11.518
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-7.392
PM7_Electronigativity_ev	7.392
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	6.621626757149782
OPENEYE_Name	~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)propyl]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CCC(=O)N(C)C(C[NH+]2CCCC2)C(C)C
Canonical_SMILES	CC([C@H](N(C(=O)CCc1ccccc1)C)C[NH+]1CCCC1)C
InChI	1/C19H30N2O/c1-16(2)18(15-21-13-7-8-14-21)20(3)19(22)12-11-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3/p+1/fC19H31N2O/h21H/q+1
InChI_3D	1S/C19H30N2O/c1-16(2)18(15-21-13-7-8-14-21)20(3)19(22)12-11-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,3,8,9,4,5,15,16,10,11,17,18,6,19,7,21,20,22/E:(1,2)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6;s7s15;;s12s13;s17s18;s10s11s17;s7s14s19;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;s17;s18;s19;s20;/rC:2.9041,8.5914,0;3.117,7.6143,0;1.9532,8.9011,0;2.3714,6.94,0;1.2077,8.2269,0;1.413,7.2429,0;-.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;.6713,6.5722,0;-.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;3.2749,8.9267,0;3.5931,7.4615,0;1.8489,9.3901,0;2.4779,6.4515,0;.7323,8.3817,0;.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;1.0067,6.2013,0;.3359,6.943,0;-.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	CHEMBL107652_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107652_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107652_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107652_p7.sdf