CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186890_p7 (2528777)

Formula C₁₇H₂₅N₂O₃

MW 305.4

InChIKey WRKDQLSLVPGFPV-UMFAMXRTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 0.3239

PSA 47.54

MR 88.4994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.91035

PM7_Total_Energy_ev -3675.43283

PM7_Electronic_Energy_ev -28060.37876

PM7_Dipole_Debye 3.70478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.817

PM7_LUMO_Energy_ev -3.821

PM7_COSMO_Area_square_ang 333.62

PM7_COSMO_Volue_cubic_ang 379.49

PM7_Electron_Affinity_ev 3.821

PM7_Ionization_Energy_ev 11.817

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -7.819

PM7_Electronigativity_ev 7.819

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 7.645918084042021

OPENEYE_Name 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]ammonium

SMILES c1cc2c(cc1C[NH2+]CC3(COC3)N4CCCC4)OCCO2

Canonical_SMILES C1CCN(C1)C1(C[NH2+]Cc2ccc3c(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/p+1/fC17H25N2O3/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:5.7509,4.1709,0;6.7564,4.1768,0;5.7509,2.4349,0;5.2481,3.2999,0;7.2542,3.3031,0;6.7526,2.4315,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.7603,2.4364,0;8.2587,1.5647,0;-.5018,3.2911,0;.4966,4.2925,0;.4981,3.2926,0;4.2481,3.2983,0;2.2481,3.2953,0;.5008,1.5426,0;3.2481,3.2968,0;8.257,3.3094,0;7.2538,1.5661,0;-.5033,4.291,0;5.4996,4.6031,0;7.0064,4.6098,0;5.5008,2.0019,0;.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;9.1433,2.7578,0;9.1436,2.1152,0;8.7286,1.3939,0;8.1716,1.0723,0;-.501,2.7911,0;-1.0018,3.2903,0;.4958,4.7925,0;.9966,4.2933,0;4.2489,2.7983,0;4.2474,3.7983,0;2.2474,3.7953,0;2.2489,2.7953,0;3.2489,2.7968,0;3.2474,3.7968,0;

Duplicates CHEMBL5186890_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186890_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186890_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186890_p7.sdf

Formula	C₁₇H₂₅N₂O₃
MW	305.4
InChIKey	WRKDQLSLVPGFPV-UMFAMXRTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	0.3239
PSA	47.54
MR	88.4994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.91035
PM7_Total_Energy_ev	-3675.43283
PM7_Electronic_Energy_ev	-28060.37876
PM7_Dipole_Debye	3.70478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.817
PM7_LUMO_Energy_ev	-3.821
PM7_COSMO_Area_square_ang	333.62
PM7_COSMO_Volue_cubic_ang	379.49
PM7_Electron_Affinity_ev	3.821
PM7_Ionization_Energy_ev	11.817
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-7.819
PM7_Electronigativity_ev	7.819
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	7.645918084042021
OPENEYE_Name	2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]ammonium
SMILES	c1cc2c(cc1C[NH2+]CC3(COC3)N4CCCC4)OCCO2
Canonical_SMILES	C1CCN(C1)C1(C[NH2+]Cc2ccc3c(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/p+1/fC17H25N2O3/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:5.7509,4.1709,0;6.7564,4.1768,0;5.7509,2.4349,0;5.2481,3.2999,0;7.2542,3.3031,0;6.7526,2.4315,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.7603,2.4364,0;8.2587,1.5647,0;-.5018,3.2911,0;.4966,4.2925,0;.4981,3.2926,0;4.2481,3.2983,0;2.2481,3.2953,0;.5008,1.5426,0;3.2481,3.2968,0;8.257,3.3094,0;7.2538,1.5661,0;-.5033,4.291,0;5.4996,4.6031,0;7.0064,4.6098,0;5.5008,2.0019,0;.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;9.1433,2.7578,0;9.1436,2.1152,0;8.7286,1.3939,0;8.1716,1.0723,0;-.501,2.7911,0;-1.0018,3.2903,0;.4958,4.7925,0;.9966,4.2933,0;4.2489,2.7983,0;4.2474,3.7983,0;2.2474,3.7953,0;2.2489,2.7953,0;3.2489,2.7968,0;3.2474,3.7968,0;
Duplicates	CHEMBL5186890_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186890_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186890_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186890_p7.sdf