CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108229_p0 (8793)

Formula C₂₀H₃₁N₃O₂

MW 345.48

InChIKey HJFABTUBWNFTBH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 58

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 2.49

logP 2.9075

PSA 44.81

MR 108.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.31839

PM7_Total_Energy_ev -4024.09768

PM7_Electronic_Energy_ev -33155.40075

PM7_Dipole_Debye 3.67949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.996

PM7_LUMO_Energy_ev 0.33

PM7_COSMO_Area_square_ang 388.16

PM7_COSMO_Volue_cubic_ang 447.62

PM7_Electron_Affinity_ev -0.33

PM7_Ionization_Energy_ev 7.996

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -3.833

PM7_Electronigativity_ev 3.833

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 1.7645795099687724

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

SMILES c1ccc(c(c1)N2CCN(CC2)CCNC(=O)C3CCCCC3)OC

Canonical_SMILES COc1ccccc1N1CCN(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)/f/h21H

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)

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:56nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.0014,5.0126,0;-1.2939,8.3001,0;-1.6368,7.3607,0;-.3099,8.4786,0;-.9892,6.592,0;.3377,7.7098,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,6.7626,0;-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;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-1.2954,8.8001,0;-1.7864,8.3864,0;-2.0698,7.6107,0;-1.9578,6.9774,0;.1223,8.7298,0;-.4828,8.9477,0;-1.4222,6.342,0;-.8191,6.1218,0;.7722,7.4624,0;.6576,8.0941,0;-.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;.4941,6.6777,0;-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 CHEMBL108229_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108229_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108229_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108229_p0.sdf

Formula	C₂₀H₃₁N₃O₂
MW	345.48
InChIKey	HJFABTUBWNFTBH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	58
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	2.49
logP	2.9075
PSA	44.81
MR	108.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.31839
PM7_Total_Energy_ev	-4024.09768
PM7_Electronic_Energy_ev	-33155.40075
PM7_Dipole_Debye	3.67949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.996
PM7_LUMO_Energy_ev	0.33
PM7_COSMO_Area_square_ang	388.16
PM7_COSMO_Volue_cubic_ang	447.62
PM7_Electron_Affinity_ev	-0.33
PM7_Ionization_Energy_ev	7.996
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-3.833
PM7_Electronigativity_ev	3.833
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	1.7645795099687724
OPENEYE_Name	~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
SMILES	c1ccc(c(c1)N2CCN(CC2)CCNC(=O)C3CCCCC3)OC
Canonical_SMILES	COc1ccccc1N1CCN(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)/f/h21H
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)
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:56nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.0014,5.0126,0;-1.2939,8.3001,0;-1.6368,7.3607,0;-.3099,8.4786,0;-.9892,6.592,0;.3377,7.7098,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,6.7626,0;-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;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-1.2954,8.8001,0;-1.7864,8.3864,0;-2.0698,7.6107,0;-1.9578,6.9774,0;.1223,8.7298,0;-.4828,8.9477,0;-1.4222,6.342,0;-.8191,6.1218,0;.7722,7.4624,0;.6576,8.0941,0;-.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;.4941,6.6777,0;-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	CHEMBL108229_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108229_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108229_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108229_p0.sdf