CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106954_p7 (7386)

Formula C₁₉H₂₈N₃O

MW 314.45

InChIKey YZFUGRMMNLCANV-AEASOWTMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 2.83168

PSA 48.54

MR 97.7557

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.13363

PM7_Total_Energy_ev -3559.23561

PM7_Electronic_Energy_ev -29889.72311

PM7_Dipole_Debye 17.05947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.149

PM7_LUMO_Energy_ev -3.321

PM7_COSMO_Area_square_ang 359.87

PM7_COSMO_Volue_cubic_ang 430.5

PM7_Electron_Affinity_ev 3.321

PM7_Ionization_Energy_ev 12.149

PM7_Energy_Gap_ev 8.828

PM7_Global_Hardness_ev 4.414

PM7_Global_Softness_ev 0.22655188038060717

PM7_Chemical_Potential_ev -7.735

PM7_Electronigativity_ev 7.735

PM7_Back_Donation_Energy_ev -1.1035

PM7_Electrophilicity_ev 6.777324988672406

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

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

Canonical_SMILES CC([C@H](N(C(=O)Cc1ccc(cc1)C#N)C)C[NH+]1CCCC1)C

InChI 1/C19H27N3O/c1-15(2)18(14-22-10-4-5-11-22)21(3)19(23)12-16-6-8-17(13-20)9-7-16/h6-9,15,18H,4-5,10-12,14H2,1-3H3/p+1/fC19H28N3O/h22H/q+1

InChI_3D 1S/C19H27N3O/c1-15(2)18(14-22-10-4-5-11-22)21(3)19(23)12-16-6-8-17(13-20)9-7-16/h6-9,15,18H,4-5,10-12,14H2,1-3H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:13,14,15,9,10,4,5,2,3,11,12,16,1,17,18,7,6,19,8,20,22,21,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;s9;s9;s10;;;;s7s8;;s13s14;s17s18;t1;s11s12s17;s8s15s19;d8;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:2.9041,8.5914,0;2.3753,6.9435,0;1.2115,8.2304,0;1.6297,6.2693,0;.466,7.5561,0;2.1624,7.9206,0;.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;3.6458,9.2621,0;.5008,1.5426,0;-.602,4.253,0;-1.7638,5.5376,0;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 CHEMBL106954_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106954_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106954_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106954_p7.sdf

Formula	C₁₉H₂₈N₃O
MW	314.45
InChIKey	YZFUGRMMNLCANV-AEASOWTMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	2.83168
PSA	48.54
MR	97.7557
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.13363
PM7_Total_Energy_ev	-3559.23561
PM7_Electronic_Energy_ev	-29889.72311
PM7_Dipole_Debye	17.05947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.149
PM7_LUMO_Energy_ev	-3.321
PM7_COSMO_Area_square_ang	359.87
PM7_COSMO_Volue_cubic_ang	430.5
PM7_Electron_Affinity_ev	3.321
PM7_Ionization_Energy_ev	12.149
PM7_Energy_Gap_ev	8.828
PM7_Global_Hardness_ev	4.414
PM7_Global_Softness_ev	0.22655188038060717
PM7_Chemical_Potential_ev	-7.735
PM7_Electronigativity_ev	7.735
PM7_Back_Donation_Energy_ev	-1.1035
PM7_Electrophilicity_ev	6.777324988672406
OPENEYE_Name	2-(4-cyanophenyl)-~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)propyl]acetamide
SMILES	C(#N)c1ccc(cc1)CC(=O)N(C)C(C[NH+]2CCCC2)C(C)C
Canonical_SMILES	CC([C@H](N(C(=O)Cc1ccc(cc1)C#N)C)C[NH+]1CCCC1)C
InChI	1/C19H27N3O/c1-15(2)18(14-22-10-4-5-11-22)21(3)19(23)12-16-6-8-17(13-20)9-7-16/h6-9,15,18H,4-5,10-12,14H2,1-3H3/p+1/fC19H28N3O/h22H/q+1
InChI_3D	1S/C19H27N3O/c1-15(2)18(14-22-10-4-5-11-22)21(3)19(23)12-16-6-8-17(13-20)9-7-16/h6-9,15,18H,4-5,10-12,14H2,1-3H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:13,14,15,9,10,4,5,2,3,11,12,16,1,17,18,7,6,19,8,20,22,21,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;s9;s9;s10;;;;s7s8;;s13s14;s17s18;t1;s11s12s17;s8s15s19;d8;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:2.9041,8.5914,0;2.3753,6.9435,0;1.2115,8.2304,0;1.6297,6.2693,0;.466,7.5561,0;2.1624,7.9206,0;.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;3.6458,9.2621,0;.5008,1.5426,0;-.602,4.253,0;-1.7638,5.5376,0;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	CHEMBL106954_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106954_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106954_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106954_p7.sdf