CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185234_p7 (2526996)

Formula C₂₉H₃₆N₃O₂

MW 458.62

InChIKey YRWJEVUHKGNJHE-CUZZJUTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.2655

PSA 46.01

MR 145.609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.39347

PM7_Total_Energy_ev -5190.16132

PM7_Electronic_Energy_ev -45554.55696

PM7_Dipole_Debye 20.02609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.666

PM7_LUMO_Energy_ev -3.531

PM7_COSMO_Area_square_ang 521.18

PM7_COSMO_Volue_cubic_ang 595.33

PM7_Electron_Affinity_ev 3.531

PM7_Ionization_Energy_ev 10.666

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -7.0985

PM7_Electronigativity_ev 7.0985

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 7.062186720392432

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

SMILES c1ccc(cc1)CCc2ccc(cc2)OCC(=O)NCC[NH+]3CCN(CC3)Cc4ccccc4

Canonical_SMILES O=C(COc1ccc(cc1)CCc1ccccc1)NCC[NH+]1CCN(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)/p+1/fC29H36N3O2/h30-31H/q+1

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)/p+1

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:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-1.0928,13.277,0;.8674,-4.508,0;-.4463,12.5141,0;-2.0778,13.1043,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.7883,11.5688,0;-2.4198,12.1591,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-2.1509,7.8026,0;-3.7824,8.3928,0;-2.4929,6.8573,0;-4.1244,7.4476,0;-1.7768,11.3866,0;-2.7974,8.5655,0;.8674,-2.4976,0;-3.4814,6.675,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.117,10.4462,0;-2.4572,9.5059,0;.8674,-1.4976,0;-3.1773,4.9699,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.8733,3.2647,0;-3.8216,5.7347,0;-.9227,13.7472,0;.8674,-5.008,0;.0458,12.6026,0;-2.3994,13.4872,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.465,11.1874,0;-2.9123,12.0728,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-1.6588,7.891,0;-4.104,8.7757,0;-2.1696,6.4759,0;-4.6169,7.3613,0;-.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;-1.6468,10.2761,0;-2.5872,10.6163,0;-2.9274,9.676,0;-1.987,9.3358,0;.3674,-1.4976,0;1.3674,-1.4976,0;-3.5597,4.6477,0;-2.7949,5.292,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3785,4.8508,0;1.1895,1.895,0;

Duplicates CHEMBL5185234_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185234_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185234_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185234_p7.sdf

Formula	C₂₉H₃₆N₃O₂
MW	458.62
InChIKey	YRWJEVUHKGNJHE-CUZZJUTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.2655
PSA	46.01
MR	145.609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.39347
PM7_Total_Energy_ev	-5190.16132
PM7_Electronic_Energy_ev	-45554.55696
PM7_Dipole_Debye	20.02609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.666
PM7_LUMO_Energy_ev	-3.531
PM7_COSMO_Area_square_ang	521.18
PM7_COSMO_Volue_cubic_ang	595.33
PM7_Electron_Affinity_ev	3.531
PM7_Ionization_Energy_ev	10.666
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-7.0985
PM7_Electronigativity_ev	7.0985
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	7.062186720392432
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-ium-1-yl)ethyl]-2-[4-(2-phenylethyl)phenoxy]acetamide
SMILES	c1ccc(cc1)CCc2ccc(cc2)OCC(=O)NCC[NH+]3CCN(CC3)Cc4ccccc4
Canonical_SMILES	O=C(COc1ccc(cc1)CCc1ccccc1)NCC[NH+]1CCN(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)/p+1/fC29H36N3O2/h30-31H/q+1
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)/p+1
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:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-1.0928,13.277,0;.8674,-4.508,0;-.4463,12.5141,0;-2.0778,13.1043,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.7883,11.5688,0;-2.4198,12.1591,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-2.1509,7.8026,0;-3.7824,8.3928,0;-2.4929,6.8573,0;-4.1244,7.4476,0;-1.7768,11.3866,0;-2.7974,8.5655,0;.8674,-2.4976,0;-3.4814,6.675,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.117,10.4462,0;-2.4572,9.5059,0;.8674,-1.4976,0;-3.1773,4.9699,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.8733,3.2647,0;-3.8216,5.7347,0;-.9227,13.7472,0;.8674,-5.008,0;.0458,12.6026,0;-2.3994,13.4872,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.465,11.1874,0;-2.9123,12.0728,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-1.6588,7.891,0;-4.104,8.7757,0;-2.1696,6.4759,0;-4.6169,7.3613,0;-.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;-1.6468,10.2761,0;-2.5872,10.6163,0;-2.9274,9.676,0;-1.987,9.3358,0;.3674,-1.4976,0;1.3674,-1.4976,0;-3.5597,4.6477,0;-2.7949,5.292,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3785,4.8508,0;1.1895,1.895,0;
Duplicates	CHEMBL5185234_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185234_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185234_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185234_p7.sdf