CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104591_p0 (4770)

Formula C₁₅H₂₃N₃O₂

MW 277.37

InChIKey TYRMMHGVTGJEGA-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

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 0.6

logP 1.3471

PSA 44.81

MR 86.6167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.3649

PM7_Total_Energy_ev -3301.46191

PM7_Electronic_Energy_ev -24089.8508

PM7_Dipole_Debye 3.67929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.016

PM7_LUMO_Energy_ev 0.315

PM7_COSMO_Area_square_ang 317.03

PM7_COSMO_Volue_cubic_ang 355.36

PM7_Electron_Affinity_ev -0.315

PM7_Ionization_Energy_ev 8.016

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -3.8505

PM7_Electronigativity_ev 3.8505

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 1.7796603348937703

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

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

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCNC(=O)C

InChI 1/C15H23N3O2/c1-13(19)16-7-8-17-9-11-18(12-10-17)14-5-3-4-6-15(14)20-2/h3-6H,7-12H2,1-2H3,(H,16,19)/f/h16H

InChI_3D 1S/C15H23N3O2/c1-13(19)16-7-8-17-9-11-18(12-10-17)14-5-3-4-6-15(14)20-2/h3-6H,7-12H2,1-2H3,(H,16,19)

AuxInfo 1/1/N:12,13,1,2,3,4,15,14,10,11,8,9,7,5,6,18,17,16,19,20/E:(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s7;;;s14;s5s8s9;s10s11s14;s7s15;d7;s6s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;/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;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8647,4.5126,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;.0014,6.0126,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;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;-1.1147,4.9456,0;-.6147,4.0796,0;-1.2977,4.2626,0;-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 CHEMBL104591_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104591_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104591_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104591_p0.sdf

Formula	C₁₅H₂₃N₃O₂
MW	277.37
InChIKey	TYRMMHGVTGJEGA-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
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	0.6
logP	1.3471
PSA	44.81
MR	86.6167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.3649
PM7_Total_Energy_ev	-3301.46191
PM7_Electronic_Energy_ev	-24089.8508
PM7_Dipole_Debye	3.67929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.016
PM7_LUMO_Energy_ev	0.315
PM7_COSMO_Area_square_ang	317.03
PM7_COSMO_Volue_cubic_ang	355.36
PM7_Electron_Affinity_ev	-0.315
PM7_Ionization_Energy_ev	8.016
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-3.8505
PM7_Electronigativity_ev	3.8505
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	1.7796603348937703
OPENEYE_Name	~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
SMILES	c1ccc(c(c1)N2CCN(CC2)CCNC(=O)C)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCNC(=O)C
InChI	1/C15H23N3O2/c1-13(19)16-7-8-17-9-11-18(12-10-17)14-5-3-4-6-15(14)20-2/h3-6H,7-12H2,1-2H3,(H,16,19)/f/h16H
InChI_3D	1S/C15H23N3O2/c1-13(19)16-7-8-17-9-11-18(12-10-17)14-5-3-4-6-15(14)20-2/h3-6H,7-12H2,1-2H3,(H,16,19)
AuxInfo	1/1/N:12,13,1,2,3,4,15,14,10,11,8,9,7,5,6,18,17,16,19,20/E:(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s7;;;s14;s5s8s9;s10s11s14;s7s15;d7;s6s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;/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;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8647,4.5126,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;.0014,6.0126,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;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;-1.1147,4.9456,0;-.6147,4.0796,0;-1.2977,4.2626,0;-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	CHEMBL104591_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104591_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104591_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104591_p0.sdf