CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110980 (11894)

Formula C₁₅H₁₇NO₃

MW 259.3

InChIKey LYXZUVXYLMFCOU-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.901

PSA 51.47

MR 72.5947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.2644

PM7_Total_Energy_ev -3142.33424

PM7_Electronic_Energy_ev -21952.35297

PM7_Dipole_Debye 4.8075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 272.99

PM7_COSMO_Volue_cubic_ang 327.71

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.4985485198342214

OPENEYE_Name ~{N}-[2-(5-methoxybenzofuran-3-yl)ethyl]cyclopropanecarboxamide

SMILES c1cc(cc2c1occ2CCNC(=O)C3CC3)OC

Canonical_SMILES COc1ccc2c(c1)c(CCNC(=O)C1CC1)co2

InChI 1/C15H17NO3/c1-18-12-4-5-14-13(8-12)11(9-19-14)6-7-16-15(17)10-2-3-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H17NO3/c1-18-12-4-5-14-13(8-12)11(9-19-14)6-7-16-15(17)10-2-3-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,16,17)

AuxInfo 1/1/N:13,10,11,2,1,14,15,3,4,12,6,8,5,7,9,16,17,19,18/E:(2,3)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s10;s9s10s11;;s6;s14;s9s15;d9;s4s7;s8s13;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.5988,-3.3737,0;5.9001,-4.1861,0;5.5257,-5.1134,0;4.9078,-4.3247,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;5.268,-2.6306,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;6.3891,-4.2901,0;5.9177,-3.6864,0;5.1916,-5.4853,0;5.9499,-5.3781,0;4.4665,-4.5598,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.2861,-3.5373,0;

Duplicates CHEMBL110980

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110980.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110980.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110980.sdf

Formula	C₁₅H₁₇NO₃
MW	259.3
InChIKey	LYXZUVXYLMFCOU-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.901
PSA	51.47
MR	72.5947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.2644
PM7_Total_Energy_ev	-3142.33424
PM7_Electronic_Energy_ev	-21952.35297
PM7_Dipole_Debye	4.8075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	272.99
PM7_COSMO_Volue_cubic_ang	327.71
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.4985485198342214
OPENEYE_Name	~{N}-[2-(5-methoxybenzofuran-3-yl)ethyl]cyclopropanecarboxamide
SMILES	c1cc(cc2c1occ2CCNC(=O)C3CC3)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCNC(=O)C1CC1)co2
InChI	1/C15H17NO3/c1-18-12-4-5-14-13(8-12)11(9-19-14)6-7-16-15(17)10-2-3-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H17NO3/c1-18-12-4-5-14-13(8-12)11(9-19-14)6-7-16-15(17)10-2-3-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,16,17)
AuxInfo	1/1/N:13,10,11,2,1,14,15,3,4,12,6,8,5,7,9,16,17,19,18/E:(2,3)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s10;s9s10s11;;s6;s14;s9s15;d9;s4s7;s8s13;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.5988,-3.3737,0;5.9001,-4.1861,0;5.5257,-5.1134,0;4.9078,-4.3247,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;5.268,-2.6306,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;6.3891,-4.2901,0;5.9177,-3.6864,0;5.1916,-5.4853,0;5.9499,-5.3781,0;4.4665,-4.5598,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.2861,-3.5373,0;
Duplicates	CHEMBL110980
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110980.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110980.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110980.sdf