CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108229_p7 (8794)

Formula C₂₀H₃₂N₃O₂

MW 346.49

InChIKey HJFABTUBWNFTBH-DOPTWNFINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 59

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 2.49

logP 3.1217

PSA 46.01

MR 109.5

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.64782

PM7_Total_Energy_ev -4031.67531

PM7_Electronic_Energy_ev -34550.11146

PM7_Dipole_Debye 9.05082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.852

PM7_LUMO_Energy_ev -3.357

PM7_COSMO_Area_square_ang 386.41

PM7_COSMO_Volue_cubic_ang 450.66

PM7_Electron_Affinity_ev 3.357

PM7_Ionization_Energy_ev 10.852

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -7.1045

PM7_Electronigativity_ev 7.1045

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 6.73434559706471

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCNC(=O)C3CCCCC3)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCNC(=O)C1CCCCC1

InChI 1/C20H31N3O2/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/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,24)/p+1/fC20H32N3O2/h21-22H/q+1

InChI_3D 1S/C20H31N3O2/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/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,24)/p+1

AuxInfo 1/1/N:18,8,9,10,1,2,11,12,3,4,20,19,15,16,13,14,17,5,6,7,23,22,21,24,25/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;;s13;s14;s7s11s12;;;s19;s5s13s14;s15s16s19;s7s20;d7;s6s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;s22;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;.8674,-1.4976,0;-.0046,-1.9976,0;-2.5331,4.2051,0;-5.6417,5.8849,0;-5.2988,4.9455,0;-5.0041,6.6553,0;-4.3082,4.7748,0;-4.0135,6.4846,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.6605,5.5435,0;-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;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-5.965,6.2663,0;-6.074,5.6336,0;-5.791,4.8577,0;-5.2973,4.4455,0;-4.8354,7.126,0;-5.4386,6.9028,0;-4.4783,4.3046,0;-3.8751,4.5248,0;-3.5218,6.5753,0;-4.0165,6.9846,0;-.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;-3.229,5.796,0;-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 CHEMBL108229_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108229_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108229_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108229_p7.sdf

Formula	C₂₀H₃₂N₃O₂
MW	346.49
InChIKey	HJFABTUBWNFTBH-DOPTWNFINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	59
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	2.49
logP	3.1217
PSA	46.01
MR	109.5
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.64782
PM7_Total_Energy_ev	-4031.67531
PM7_Electronic_Energy_ev	-34550.11146
PM7_Dipole_Debye	9.05082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.852
PM7_LUMO_Energy_ev	-3.357
PM7_COSMO_Area_square_ang	386.41
PM7_COSMO_Volue_cubic_ang	450.66
PM7_Electron_Affinity_ev	3.357
PM7_Ionization_Energy_ev	10.852
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-7.1045
PM7_Electronigativity_ev	7.1045
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	6.73434559706471
OPENEYE_Name	~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclohexanecarboxamide
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCNC(=O)C3CCCCC3)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCNC(=O)C1CCCCC1
InChI	1/C20H31N3O2/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/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,24)/p+1/fC20H32N3O2/h21-22H/q+1
InChI_3D	1S/C20H31N3O2/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/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,24)/p+1
AuxInfo	1/1/N:18,8,9,10,1,2,11,12,3,4,20,19,15,16,13,14,17,5,6,7,23,22,21,24,25/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;;s13;s14;s7s11s12;;;s19;s5s13s14;s15s16s19;s7s20;d7;s6s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;s22;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;.8674,-1.4976,0;-.0046,-1.9976,0;-2.5331,4.2051,0;-5.6417,5.8849,0;-5.2988,4.9455,0;-5.0041,6.6553,0;-4.3082,4.7748,0;-4.0135,6.4846,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.6605,5.5435,0;-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;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-5.965,6.2663,0;-6.074,5.6336,0;-5.791,4.8577,0;-5.2973,4.4455,0;-4.8354,7.126,0;-5.4386,6.9028,0;-4.4783,4.3046,0;-3.8751,4.5248,0;-3.5218,6.5753,0;-4.0165,6.9846,0;-.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;-3.229,5.796,0;-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	CHEMBL108229_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108229_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108229_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108229_p7.sdf