CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112065_p0 (13194)

Formula C₂₈H₃₃N₃O₂

MW 443.59

InChIKey OJZXUFDBDMQATJ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 5.0882

PSA 44.81

MR 141.568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.27781

PM7_Total_Energy_ev -5032.6975

PM7_Electronic_Energy_ev -44932.78734

PM7_Dipole_Debye 1.52825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.036

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 492.99

PM7_COSMO_Volue_cubic_ang 568.35

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.036

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 2.540661621621622

OPENEYE_Name ~{N}-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-phenyl-benzamide

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NCCCCN3CCN(CC3)c4ccccc4OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCCCNC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C28H33N3O2/c1-33-27-12-6-5-11-26(27)31-21-19-30(20-22-31)18-8-7-17-29-28(32)25-15-13-24(14-16-25)23-9-3-2-4-10-23/h2-6,9-16H,7-8,17-22H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H33N3O2/c1-33-27-12-6-5-11-26(27)31-21-19-30(20-22-31)18-8-7-17-29-28(32)25-15-13-24(14-16-25)23-9-3-2-4-10-23/h2-6,9-16H,7-8,17-22H2,1H3,(H,29,32)

AuxInfo 1/1/N:24,1,2,3,4,5,26,25,6,7,12,13,8,9,10,11,28,27,22,23,20,21,14,15,16,17,18,19,31,30,29,32,33/E:(3,4)(9,10)(13,14)(15,16)(19,20)(21,22)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9s14;s10d11;d12;d13s17;s16;;;s20;s21;;;s25;s25;s26;s17s20s21;s22s23s27;s19s28;d19;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:.0014,13.0334,0;.8689,12.5359,0;-.8661,12.5359,0;1.7395,-2.9977,0;.8763,-3.5027,0;.8689,11.5307,0;-.8661,11.5307,0;.8689,9.5255,0;-.8661,9.5255,0;.8689,8.5203,0;-.8661,8.5203,0;1.7394,-1.9976,0;.0043,-3.0027,0;.0014,11.023,0;.0014,10.023,0;.0014,8.0126,0;.8674,-1.4976,0;-.0046,-1.9976,0;.0014,7.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,6.5126,0;-.8647,6.5126,0;-.8721,-1.5002,0;.0014,13.5334,0;1.3015,12.7865,0;-1.2988,12.7865,0;2.1732,-3.2464,0;.8785,-4.0027,0;1.3026,11.282,0;-1.2999,11.282,0;1.3015,9.7761,0;-1.2988,9.7761,0;1.3026,8.2716,0;-1.2999,8.2716,0;2.172,-1.747,0;-.4272,-3.2553,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;1.3674,5.5126,0;1.3004,6.7626,0;

Duplicates CHEMBL112065_p0;CHEMBL129483_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112065_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112065_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112065_p0.sdf

Formula	C₂₈H₃₃N₃O₂
MW	443.59
InChIKey	OJZXUFDBDMQATJ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	5.0882
PSA	44.81
MR	141.568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.27781
PM7_Total_Energy_ev	-5032.6975
PM7_Electronic_Energy_ev	-44932.78734
PM7_Dipole_Debye	1.52825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.036
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	492.99
PM7_COSMO_Volue_cubic_ang	568.35
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.036
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	2.540661621621622
OPENEYE_Name	~{N}-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NCCCCN3CCN(CC3)c4ccccc4OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCCCNC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C28H33N3O2/c1-33-27-12-6-5-11-26(27)31-21-19-30(20-22-31)18-8-7-17-29-28(32)25-15-13-24(14-16-25)23-9-3-2-4-10-23/h2-6,9-16H,7-8,17-22H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H33N3O2/c1-33-27-12-6-5-11-26(27)31-21-19-30(20-22-31)18-8-7-17-29-28(32)25-15-13-24(14-16-25)23-9-3-2-4-10-23/h2-6,9-16H,7-8,17-22H2,1H3,(H,29,32)
AuxInfo	1/1/N:24,1,2,3,4,5,26,25,6,7,12,13,8,9,10,11,28,27,22,23,20,21,14,15,16,17,18,19,31,30,29,32,33/E:(3,4)(9,10)(13,14)(15,16)(19,20)(21,22)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9s14;s10d11;d12;d13s17;s16;;;s20;s21;;;s25;s25;s26;s17s20s21;s22s23s27;s19s28;d19;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:.0014,13.0334,0;.8689,12.5359,0;-.8661,12.5359,0;1.7395,-2.9977,0;.8763,-3.5027,0;.8689,11.5307,0;-.8661,11.5307,0;.8689,9.5255,0;-.8661,9.5255,0;.8689,8.5203,0;-.8661,8.5203,0;1.7394,-1.9976,0;.0043,-3.0027,0;.0014,11.023,0;.0014,10.023,0;.0014,8.0126,0;.8674,-1.4976,0;-.0046,-1.9976,0;.0014,7.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,6.5126,0;-.8647,6.5126,0;-.8721,-1.5002,0;.0014,13.5334,0;1.3015,12.7865,0;-1.2988,12.7865,0;2.1732,-3.2464,0;.8785,-4.0027,0;1.3026,11.282,0;-1.2999,11.282,0;1.3015,9.7761,0;-1.2988,9.7761,0;1.3026,8.2716,0;-1.2999,8.2716,0;2.172,-1.747,0;-.4272,-3.2553,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;1.3674,5.5126,0;1.3004,6.7626,0;
Duplicates	CHEMBL112065_p0;CHEMBL129483_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112065_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112065_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112065_p0.sdf