CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186890_p0 (2528776)

Formula C₁₇H₂₄N₂O₃

MW 304.39

InChIKey WRKDQLSLVPGFPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.741

PSA 42.96

MR 87.2417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.89703

PM7_Total_Energy_ev -3668.20427

PM7_Electronic_Energy_ev -27484.64241

PM7_Dipole_Debye 3.74159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev 0.172

PM7_COSMO_Area_square_ang 334.96

PM7_COSMO_Volue_cubic_ang 373.97

PM7_Electron_Affinity_ev -0.172

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 8.834

PM7_Global_Hardness_ev 4.417

PM7_Global_Softness_ev 0.22639800769753227

PM7_Chemical_Potential_ev -4.245

PM7_Electronigativity_ev 4.245

PM7_Back_Donation_Energy_ev -1.10425

PM7_Electrophilicity_ev 2.039848879329862

OPENEYE_Name 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]methanamine

SMILES c1cc2c(cc1CNCC3(COC3)N4CCCC4)OCCO2

Canonical_SMILES C1CCN(C1)C1(CNCc2ccc3c(c2)OCCO3)COC1

InChI 1/C17H24N2O3/c1-2-6-19(5-1)17(12-20-13-17)11-18-10-14-3-4-15-16(9-14)22-8-7-21-15/h3-4,9,18H,1-2,5-8,10-13H2

InChI_3D 1S/C17H24N2O3/c1-2-6-19(5-1)17(12-20-13-17)11-18-10-14-3-4-15-16(9-14)22-8-7-21-15/h3-4,9,18H,1-2,5-8,10-13H2

AuxInfo 1/0/N:7,8,1,2,9,10,11,12,3,16,17,13,14,4,5,6,15,19,18,22,20,21/E:(1,2)(5,6)(12,13)/rA:46nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;s11;;;s13s14;s4;s15;s9s10s15;s16s17;s5s11;s6s12;s13s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s19;/rC:5.2565,1.5664,0;5.7644,.6985,0;3.7531,.6983,0;4.2508,1.5663,0;5.2567,-.1694,0;4.251,-.1708,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.259,-1.9071,0;4.2533,-1.9085,0;-.5018,3.2911,0;.4966,4.2925,0;.4981,3.2926,0;3.7494,2.4315,0;2.2481,3.2953,0;.5008,1.5426,0;3.2481,3.2968,0;5.7634,-1.0348,0;3.7521,-1.0376,0;-.5033,4.291,0;5.5052,2.0002,0;6.2644,.6986,0;3.2531,.6984,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;5.7289,-2.0781,0;5.1726,-2.3996,0;4.3404,-2.4009,0;3.7834,-2.0793,0;-.501,2.7911,0;-1.0018,3.2903,0;.4958,4.7925,0;.9966,4.2933,0;3.3168,2.1809,0;4.1821,2.6822,0;2.2474,3.7953,0;2.2489,2.7953,0;3.4975,3.7302,0;

Duplicates CHEMBL5186890_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186890_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186890_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186890_p0.sdf

Formula	C₁₇H₂₄N₂O₃
MW	304.39
InChIKey	WRKDQLSLVPGFPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.741
PSA	42.96
MR	87.2417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.89703
PM7_Total_Energy_ev	-3668.20427
PM7_Electronic_Energy_ev	-27484.64241
PM7_Dipole_Debye	3.74159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	0.172
PM7_COSMO_Area_square_ang	334.96
PM7_COSMO_Volue_cubic_ang	373.97
PM7_Electron_Affinity_ev	-0.172
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	8.834
PM7_Global_Hardness_ev	4.417
PM7_Global_Softness_ev	0.22639800769753227
PM7_Chemical_Potential_ev	-4.245
PM7_Electronigativity_ev	4.245
PM7_Back_Donation_Energy_ev	-1.10425
PM7_Electrophilicity_ev	2.039848879329862
OPENEYE_Name	1-(2,3-dihydro-1,4-benzodioxin-6-yl)-~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]methanamine
SMILES	c1cc2c(cc1CNCC3(COC3)N4CCCC4)OCCO2
Canonical_SMILES	C1CCN(C1)C1(CNCc2ccc3c(c2)OCCO3)COC1
InChI	1/C17H24N2O3/c1-2-6-19(5-1)17(12-20-13-17)11-18-10-14-3-4-15-16(9-14)22-8-7-21-15/h3-4,9,18H,1-2,5-8,10-13H2
InChI_3D	1S/C17H24N2O3/c1-2-6-19(5-1)17(12-20-13-17)11-18-10-14-3-4-15-16(9-14)22-8-7-21-15/h3-4,9,18H,1-2,5-8,10-13H2
AuxInfo	1/0/N:7,8,1,2,9,10,11,12,3,16,17,13,14,4,5,6,15,19,18,22,20,21/E:(1,2)(5,6)(12,13)/rA:46nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;s11;;;s13s14;s4;s15;s9s10s15;s16s17;s5s11;s6s12;s13s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s19;/rC:5.2565,1.5664,0;5.7644,.6985,0;3.7531,.6983,0;4.2508,1.5663,0;5.2567,-.1694,0;4.251,-.1708,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.259,-1.9071,0;4.2533,-1.9085,0;-.5018,3.2911,0;.4966,4.2925,0;.4981,3.2926,0;3.7494,2.4315,0;2.2481,3.2953,0;.5008,1.5426,0;3.2481,3.2968,0;5.7634,-1.0348,0;3.7521,-1.0376,0;-.5033,4.291,0;5.5052,2.0002,0;6.2644,.6986,0;3.2531,.6984,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;5.7289,-2.0781,0;5.1726,-2.3996,0;4.3404,-2.4009,0;3.7834,-2.0793,0;-.501,2.7911,0;-1.0018,3.2903,0;.4958,4.7925,0;.9966,4.2933,0;3.3168,2.1809,0;4.1821,2.6822,0;2.2474,3.7953,0;2.2489,2.7953,0;3.4975,3.7302,0;
Duplicates	CHEMBL5186890_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186890_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186890_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186890_p0.sdf