CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185234_p0 (2526995)

Formula C₂₉H₃₅N₃O₂

MW 457.61

InChIKey YRWJEVUHKGNJHE-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.0513

PSA 44.81

MR 144.647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.63498

PM7_Total_Energy_ev -5182.50528

PM7_Electronic_Energy_ev -44096.49271

PM7_Dipole_Debye 4.71366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev 0.064

PM7_COSMO_Area_square_ang 526.58

PM7_COSMO_Volue_cubic_ang 594.37

PM7_Electron_Affinity_ev -0.064

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 2.1372152959218447

OPENEYE_Name ~{N}-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[4-(2-phenylethyl)phenoxy]acetamide

SMILES c1ccc(cc1)CCc2ccc(cc2)OCC(=O)NCCN3CCN(CC3)Cc4ccccc4

Canonical_SMILES O=C(COc1ccc(cc1)CCc1ccccc1)NCCN1CCN(CC1)Cc1ccccc1

InChI 1/C29H35N3O2/c33-29(24-34-28-15-13-26(14-16-28)12-11-25-7-3-1-4-8-25)30-17-18-31-19-21-32(22-20-31)23-27-9-5-2-6-10-27/h1-10,13-16H,11-12,17-24H2,(H,30,33)/f/h30H

InChI_3D 1S/C29H35N3O2/c33-29(24-34-28-15-13-26(14-16-28)12-11-25-7-3-1-4-8-25)30-17-18-31-19-21-32(22-20-31)23-27-9-5-2-6-10-27/h1-10,13-16H,11-12,17-24H2,(H,30,33)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,24,25,11,12,13,14,29,28,22,23,20,21,26,27,15,16,17,18,19,32,31,30,33,34/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(19,20)(21,22)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;;;;s20;s21;s15;s16s24;s17;s19;;s28;s20s21s26;s22s23s28;s19s29;d19;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:6.9476,11.023,0;.8674,-4.508,0;6.9505,10.023,0;6.083,11.5255,0;-.0001,-4.0105,0;1.7349,-4.0105,0;6.08,9.5204,0;5.2125,11.0229,0;-.0001,-3.0053,0;1.7349,-3.0053,0;2.6114,7.5178,0;1.7439,9.0203,0;1.7408,7.0152,0;.8733,8.5177,0;5.2065,10.0178,0;2.6085,8.5178,0;.8674,-2.4976,0;.8674,7.5126,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.3405,9.5178,0;3.4745,9.0178,0;.8674,-1.4976,0;.0014,6.0126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;.0014,7.0126,0;7.3806,11.273,0;.8674,-5.008,0;7.3839,9.7736,0;6.0837,12.0255,0;-.4328,-4.2611,0;2.1675,-4.2611,0;6.0814,9.0204,0;4.7802,11.2742,0;-.4338,-2.7566,0;2.1686,-2.7566,0;3.0447,7.2684,0;1.7446,9.5203,0;1.7423,6.5152,0;.4411,8.769,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.5905,9.0848,0;4.0905,9.9508,0;3.2245,9.4508,0;3.7245,8.5848,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.4986,6.0126,0;.5014,6.0126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;

Duplicates CHEMBL5185234_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185234_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185234_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185234_p0.sdf

Formula	C₂₉H₃₅N₃O₂
MW	457.61
InChIKey	YRWJEVUHKGNJHE-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.0513
PSA	44.81
MR	144.647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.63498
PM7_Total_Energy_ev	-5182.50528
PM7_Electronic_Energy_ev	-44096.49271
PM7_Dipole_Debye	4.71366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	0.064
PM7_COSMO_Area_square_ang	526.58
PM7_COSMO_Volue_cubic_ang	594.37
PM7_Electron_Affinity_ev	-0.064
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	2.1372152959218447
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[4-(2-phenylethyl)phenoxy]acetamide
SMILES	c1ccc(cc1)CCc2ccc(cc2)OCC(=O)NCCN3CCN(CC3)Cc4ccccc4
Canonical_SMILES	O=C(COc1ccc(cc1)CCc1ccccc1)NCCN1CCN(CC1)Cc1ccccc1
InChI	1/C29H35N3O2/c33-29(24-34-28-15-13-26(14-16-28)12-11-25-7-3-1-4-8-25)30-17-18-31-19-21-32(22-20-31)23-27-9-5-2-6-10-27/h1-10,13-16H,11-12,17-24H2,(H,30,33)/f/h30H
InChI_3D	1S/C29H35N3O2/c33-29(24-34-28-15-13-26(14-16-28)12-11-25-7-3-1-4-8-25)30-17-18-31-19-21-32(22-20-31)23-27-9-5-2-6-10-27/h1-10,13-16H,11-12,17-24H2,(H,30,33)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,24,25,11,12,13,14,29,28,22,23,20,21,26,27,15,16,17,18,19,32,31,30,33,34/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(19,20)(21,22)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;;;;s20;s21;s15;s16s24;s17;s19;;s28;s20s21s26;s22s23s28;s19s29;d19;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:6.9476,11.023,0;.8674,-4.508,0;6.9505,10.023,0;6.083,11.5255,0;-.0001,-4.0105,0;1.7349,-4.0105,0;6.08,9.5204,0;5.2125,11.0229,0;-.0001,-3.0053,0;1.7349,-3.0053,0;2.6114,7.5178,0;1.7439,9.0203,0;1.7408,7.0152,0;.8733,8.5177,0;5.2065,10.0178,0;2.6085,8.5178,0;.8674,-2.4976,0;.8674,7.5126,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.3405,9.5178,0;3.4745,9.0178,0;.8674,-1.4976,0;.0014,6.0126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;.0014,7.0126,0;7.3806,11.273,0;.8674,-5.008,0;7.3839,9.7736,0;6.0837,12.0255,0;-.4328,-4.2611,0;2.1675,-4.2611,0;6.0814,9.0204,0;4.7802,11.2742,0;-.4338,-2.7566,0;2.1686,-2.7566,0;3.0447,7.2684,0;1.7446,9.5203,0;1.7423,6.5152,0;.4411,8.769,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.5905,9.0848,0;4.0905,9.9508,0;3.2245,9.4508,0;3.7245,8.5848,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.4986,6.0126,0;.5014,6.0126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;
Duplicates	CHEMBL5185234_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185234_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185234_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185234_p0.sdf