CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190110_p7 (2532285)

Formula C₁₄H₁₈NO₃

MW 248.3

InChIKey KKHZUBSTSFBIMJ-YDRPQPHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.4257

PSA 36.04

MR 73.6447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.50346

PM7_Total_Energy_ev -3026.63336

PM7_Electronic_Energy_ev -20555.01689

PM7_Dipole_Debye 7.5918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.836

PM7_LUMO_Energy_ev -4.073

PM7_COSMO_Area_square_ang 276.46

PM7_COSMO_Volue_cubic_ang 302.63

PM7_Electron_Affinity_ev 4.073

PM7_Ionization_Energy_ev 11.836

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -7.9545

PM7_Electronigativity_ev 7.9545

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 8.15072397913178

OPENEYE_Name 4-[(5-methoxybenzofuran-3-yl)methyl]morpholin-4-ium

SMILES c1cc(cc2c1occ2C[NH+]3CCOCC3)OC

Canonical_SMILES COc1ccc2c(c1)c(co2)C[NH+]1CCOCC1

InChI 1/C14H17NO3/c1-16-12-2-3-14-13(8-12)11(10-18-14)9-15-4-6-17-7-5-15/h2-3,8,10H,4-7,9H2,1H3/p+1/fC14H18NO3/h15H/q+1

InChI_3D 1S/C14H17NO3/c1-16-12-2-3-14-13(8-12)11(10-18-14)9-15-4-6-17-7-5-15/h2-3,8,10H,4-7,9H2,1H3/p+1

AuxInfo 1/1/N:13,2,1,9,10,11,12,3,14,4,6,8,5,7,15,18,17,16/E:(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s9;s10;;s6;s9s10s14;s4s7;s11s12;s8s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;/rC:3.2118,-5.1226,0;2.3206,-5.5886,0;1.507,-4.0549,0;3.6379,-2.5366,0;2.3886,-3.5828,0;2.6331,-2.6058,0;3.242,-4.1173,0;1.4682,-5.0547,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.2627,-4.99,0;1.9911,-1.8392,0;.8675,-.4975,0;4.0141,-3.4707,0;.8675,1.5129,0;.5841,-5.522,0;3.6356,-5.388,0;2.3012,-6.0882,0;1.0831,-3.7897,0;3.9033,-2.1128,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.0033,-4.5666,0;-.5287,-5.4134,0;-.6861,-4.724,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates CHEMBL5190110_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190110_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190110_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190110_p7.sdf

Formula	C₁₄H₁₈NO₃
MW	248.3
InChIKey	KKHZUBSTSFBIMJ-YDRPQPHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.4257
PSA	36.04
MR	73.6447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.50346
PM7_Total_Energy_ev	-3026.63336
PM7_Electronic_Energy_ev	-20555.01689
PM7_Dipole_Debye	7.5918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.836
PM7_LUMO_Energy_ev	-4.073
PM7_COSMO_Area_square_ang	276.46
PM7_COSMO_Volue_cubic_ang	302.63
PM7_Electron_Affinity_ev	4.073
PM7_Ionization_Energy_ev	11.836
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-7.9545
PM7_Electronigativity_ev	7.9545
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	8.15072397913178
OPENEYE_Name	4-[(5-methoxybenzofuran-3-yl)methyl]morpholin-4-ium
SMILES	c1cc(cc2c1occ2C[NH+]3CCOCC3)OC
Canonical_SMILES	COc1ccc2c(c1)c(co2)C[NH+]1CCOCC1
InChI	1/C14H17NO3/c1-16-12-2-3-14-13(8-12)11(10-18-14)9-15-4-6-17-7-5-15/h2-3,8,10H,4-7,9H2,1H3/p+1/fC14H18NO3/h15H/q+1
InChI_3D	1S/C14H17NO3/c1-16-12-2-3-14-13(8-12)11(10-18-14)9-15-4-6-17-7-5-15/h2-3,8,10H,4-7,9H2,1H3/p+1
AuxInfo	1/1/N:13,2,1,9,10,11,12,3,14,4,6,8,5,7,15,18,17,16/E:(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s9;s10;;s6;s9s10s14;s4s7;s11s12;s8s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;/rC:3.2118,-5.1226,0;2.3206,-5.5886,0;1.507,-4.0549,0;3.6379,-2.5366,0;2.3886,-3.5828,0;2.6331,-2.6058,0;3.242,-4.1173,0;1.4682,-5.0547,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.2627,-4.99,0;1.9911,-1.8392,0;.8675,-.4975,0;4.0141,-3.4707,0;.8675,1.5129,0;.5841,-5.522,0;3.6356,-5.388,0;2.3012,-6.0882,0;1.0831,-3.7897,0;3.9033,-2.1128,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.0033,-4.5666,0;-.5287,-5.4134,0;-.6861,-4.724,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	CHEMBL5190110_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190110_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190110_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190110_p7.sdf