CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106854_p0 (7268)

Formula C₂₀H₂₅N₃O₂

MW 339.44

InChIKey VINJWMQYVRCWQC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 2.17

logP 2.641

PSA 44.81

MR 106.518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.67455

PM7_Total_Energy_ev -3941.99463

PM7_Electronic_Energy_ev -30888.63325

PM7_Dipole_Debye 3.80865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.008

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 376.66

PM7_COSMO_Volue_cubic_ang 429.12

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 8.008

PM7_Energy_Gap_ev 7.525

PM7_Global_Hardness_ev 3.7625

PM7_Global_Softness_ev 0.26578073089701

PM7_Chemical_Potential_ev -4.2455

PM7_Electronigativity_ev 4.2455

PM7_Back_Donation_Energy_ev -0.940625

PM7_Electrophilicity_ev 2.395251860465116

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

SMILES c1ccc(cc1)C(=O)NCCN2CCN(CC2)c3ccccc3OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCNC(=O)c1ccccc1

InChI 1/C20H25N3O2/c1-25-19-10-6-5-9-18(19)23-15-13-22(14-16-23)12-11-21-20(24)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H25N3O2/c1-25-19-10-6-5-9-18(19)23-15-13-22(14-16-23)12-11-21-20(24)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,21,24)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,20,19,16,17,14,15,10,11,12,13,23,22,21,24,25/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;;;s14;s15;;;s19;s11s14s15;s16s17s19;s13s20;d13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:.0014,8.023,0;.8689,7.5255,0;-.8661,7.5255,0;1.7395,-2.9977,0;.8763,-3.5027,0;.8689,6.5203,0;-.8661,6.5203,0;1.7394,-1.9976,0;.0043,-3.0027,0;.0014,6.0126,0;.8674,-1.4976,0;-.0046,-1.9976,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;-.8721,-1.5002,0;.0014,8.523,0;1.3015,7.7761,0;-1.2988,7.7761,0;2.1732,-3.2464,0;.8785,-4.0027,0;1.3026,6.2716,0;-1.2999,6.2716,0;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;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;

Duplicates CHEMBL106854_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106854_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106854_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106854_p0.sdf

Formula	C₂₀H₂₅N₃O₂
MW	339.44
InChIKey	VINJWMQYVRCWQC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	2.17
logP	2.641
PSA	44.81
MR	106.518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.67455
PM7_Total_Energy_ev	-3941.99463
PM7_Electronic_Energy_ev	-30888.63325
PM7_Dipole_Debye	3.80865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.008
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	376.66
PM7_COSMO_Volue_cubic_ang	429.12
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	8.008
PM7_Energy_Gap_ev	7.525
PM7_Global_Hardness_ev	3.7625
PM7_Global_Softness_ev	0.26578073089701
PM7_Chemical_Potential_ev	-4.2455
PM7_Electronigativity_ev	4.2455
PM7_Back_Donation_Energy_ev	-0.940625
PM7_Electrophilicity_ev	2.395251860465116
OPENEYE_Name	~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)NCCN2CCN(CC2)c3ccccc3OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCNC(=O)c1ccccc1
InChI	1/C20H25N3O2/c1-25-19-10-6-5-9-18(19)23-15-13-22(14-16-23)12-11-21-20(24)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H25N3O2/c1-25-19-10-6-5-9-18(19)23-15-13-22(14-16-23)12-11-21-20(24)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,21,24)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,20,19,16,17,14,15,10,11,12,13,23,22,21,24,25/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;;;s14;s15;;;s19;s11s14s15;s16s17s19;s13s20;d13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:.0014,8.023,0;.8689,7.5255,0;-.8661,7.5255,0;1.7395,-2.9977,0;.8763,-3.5027,0;.8689,6.5203,0;-.8661,6.5203,0;1.7394,-1.9976,0;.0043,-3.0027,0;.0014,6.0126,0;.8674,-1.4976,0;-.0046,-1.9976,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;-.8721,-1.5002,0;.0014,8.523,0;1.3015,7.7761,0;-1.2988,7.7761,0;2.1732,-3.2464,0;.8785,-4.0027,0;1.3026,6.2716,0;-1.2999,6.2716,0;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;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;
Duplicates	CHEMBL106854_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106854_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106854_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106854_p0.sdf