CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109115_p7 (9767)

Formula C₂₀H₃₃N₂O

MW 317.49

InChIKey BJHZCCULJAFEHN-JNZWQFGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

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 4.14

logP 3.7402

PSA 24.75

MR 102.655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.68329

PM7_Total_Energy_ev -3564.22801

PM7_Electronic_Energy_ev -31383.34491

PM7_Dipole_Debye 14.06178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.46

PM7_LUMO_Energy_ev -3.505

PM7_COSMO_Area_square_ang 375.71

PM7_COSMO_Volue_cubic_ang 448.37

PM7_Electron_Affinity_ev 3.505

PM7_Ionization_Energy_ev 11.46

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -7.4825

PM7_Electronigativity_ev 7.4825

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 7.03806489629164

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

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

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

InChI 1/C20H32N2O/c1-4-12-22(20(23)15-18-10-6-5-7-11-18)19(17(2)3)16-21-13-8-9-14-21/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3/p+1/fC20H33N2O/h21H/q+1

InChI_3D 1S/C20H32N2O/c1-4-12-22(20(23)15-18-10-6-5-7-11-18)19(17(2)3)16-21-13-8-9-14-21/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:12,13,14,16,1,2,3,8,9,4,5,18,10,11,15,17,19,6,20,7,21,22,23/E:(2,3)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6s7;s12;;s16;s13s14;s17s19;s10s11s17;s7s18s20;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;s18;s19;s20;s21;/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;2.2531,3.3321,0;-2.7562,3.6532,0;-2.6852,5.0656,0;-.0704,5.9014,0;1.3014,3.6391,0;-.673,2.8406,0;.3497,3.946,0;-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;2.4066,3.808,0;2.0997,2.8563,0;2.729,3.1787,0;-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;.265,5.5306,0;-.4058,6.2723,0;1.1479,3.1632,0;1.4549,4.1149,0;-1.0438,2.5052,0;-.3021,3.1759,0;.1962,3.4702,0;.5032,4.4219,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;

Duplicates CHEMBL109115_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109115_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109115_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109115_p7.sdf

Formula	C₂₀H₃₃N₂O
MW	317.49
InChIKey	BJHZCCULJAFEHN-JNZWQFGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
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	4.14
logP	3.7402
PSA	24.75
MR	102.655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.68329
PM7_Total_Energy_ev	-3564.22801
PM7_Electronic_Energy_ev	-31383.34491
PM7_Dipole_Debye	14.06178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.46
PM7_LUMO_Energy_ev	-3.505
PM7_COSMO_Area_square_ang	375.71
PM7_COSMO_Volue_cubic_ang	448.37
PM7_Electron_Affinity_ev	3.505
PM7_Ionization_Energy_ev	11.46
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-7.4825
PM7_Electronigativity_ev	7.4825
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	7.03806489629164
OPENEYE_Name	~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)propyl]-2-phenyl-~{N}-propyl-acetamide
SMILES	c1ccc(cc1)CC(=O)N(CCC)C(C[NH+]2CCCC2)C(C)C
Canonical_SMILES	CCCN([C@@H](C(C)C)C[NH+]1CCCC1)C(=O)Cc1ccccc1
InChI	1/C20H32N2O/c1-4-12-22(20(23)15-18-10-6-5-7-11-18)19(17(2)3)16-21-13-8-9-14-21/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3/p+1/fC20H33N2O/h21H/q+1
InChI_3D	1S/C20H32N2O/c1-4-12-22(20(23)15-18-10-6-5-7-11-18)19(17(2)3)16-21-13-8-9-14-21/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:12,13,14,16,1,2,3,8,9,4,5,18,10,11,15,17,19,6,20,7,21,22,23/E:(2,3)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6s7;s12;;s16;s13s14;s17s19;s10s11s17;s7s18s20;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;s18;s19;s20;s21;/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;2.2531,3.3321,0;-2.7562,3.6532,0;-2.6852,5.0656,0;-.0704,5.9014,0;1.3014,3.6391,0;-.673,2.8406,0;.3497,3.946,0;-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;2.4066,3.808,0;2.0997,2.8563,0;2.729,3.1787,0;-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;.265,5.5306,0;-.4058,6.2723,0;1.1479,3.1632,0;1.4549,4.1149,0;-1.0438,2.5052,0;-.3021,3.1759,0;.1962,3.4702,0;.5032,4.4219,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;
Duplicates	CHEMBL109115_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109115_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109115_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109115_p7.sdf