CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106854_p7 (7269)

Formula C₂₀H₂₆N₃O₂

MW 340.44

InChIKey VINJWMQYVRCWQC-GAUGOPTPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.8552

PSA 46.01

MR 107.481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.49399

PM7_Total_Energy_ev -3949.56401

PM7_Electronic_Energy_ev -32172.68714

PM7_Dipole_Debye 8.44815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.851

PM7_LUMO_Energy_ev -3.359

PM7_COSMO_Area_square_ang 374.74

PM7_COSMO_Volue_cubic_ang 428.41

PM7_Electron_Affinity_ev 3.359

PM7_Ionization_Energy_ev 10.851

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -7.105

PM7_Electronigativity_ev 7.105

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 6.737990523224773

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

SMILES c1ccc(cc1)C(=O)NCC[NH+]2CCN(CC2)c3ccccc3OC

Canonical_SMILES COc1ccccc1N1CC[NH+](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)/p+1/fC20H26N3O2/h21-22H/q+1

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)/p+1

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:51nCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-4.4725,6.5074,0;-3.4886,6.6858,0;-4.8155,5.5681,0;1.7395,-2.9977,0;.8763,-3.5027,0;-2.8409,5.9171,0;-4.1679,4.7993,0;1.7394,-1.9976,0;.0043,-3.0027,0;-3.1773,4.9699,0;.8674,-1.4976,0;-.0046,-1.9976,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.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;-.8721,-1.5002,0;-4.7947,6.8898,0;-3.3191,7.1563,0;-5.3079,5.481,0;2.1732,-3.2464,0;.8785,-4.0027,0;-2.349,6.0063,0;-4.3394,4.3296,0;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;.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 CHEMBL106854_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106854_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106854_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106854_p7.sdf

Formula	C₂₀H₂₆N₃O₂
MW	340.44
InChIKey	VINJWMQYVRCWQC-GAUGOPTPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.8552
PSA	46.01
MR	107.481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.49399
PM7_Total_Energy_ev	-3949.56401
PM7_Electronic_Energy_ev	-32172.68714
PM7_Dipole_Debye	8.44815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.851
PM7_LUMO_Energy_ev	-3.359
PM7_COSMO_Area_square_ang	374.74
PM7_COSMO_Volue_cubic_ang	428.41
PM7_Electron_Affinity_ev	3.359
PM7_Ionization_Energy_ev	10.851
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-7.105
PM7_Electronigativity_ev	7.105
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	6.737990523224773
OPENEYE_Name	~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)NCC[NH+]2CCN(CC2)c3ccccc3OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](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)/p+1/fC20H26N3O2/h21-22H/q+1
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)/p+1
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:51nCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-4.4725,6.5074,0;-3.4886,6.6858,0;-4.8155,5.5681,0;1.7395,-2.9977,0;.8763,-3.5027,0;-2.8409,5.9171,0;-4.1679,4.7993,0;1.7394,-1.9976,0;.0043,-3.0027,0;-3.1773,4.9699,0;.8674,-1.4976,0;-.0046,-1.9976,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.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;-.8721,-1.5002,0;-4.7947,6.8898,0;-3.3191,7.1563,0;-5.3079,5.481,0;2.1732,-3.2464,0;.8785,-4.0027,0;-2.349,6.0063,0;-4.3394,4.3296,0;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;.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	CHEMBL106854_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106854_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106854_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106854_p7.sdf