CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111464_p7 (12492)

Formula C₁₉H₂₅N₂O₃

MW 329.42

InChIKey QZGWVMXBJDYKDJ-OLEBBLJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.3823

PSA 52

MR 98.8014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.81616

PM7_Total_Energy_ev -3922.55874

PM7_Electronic_Energy_ev -32818.23819

PM7_Dipole_Debye 11.00846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.878

PM7_LUMO_Energy_ev -4.033

PM7_COSMO_Area_square_ang 330.99

PM7_COSMO_Volue_cubic_ang 419.26

PM7_Electron_Affinity_ev 4.033

PM7_Ionization_Energy_ev 10.878

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -7.4555

PM7_Electronigativity_ev 7.4555

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 8.12045

OPENEYE_Name ~{N}-[2-(7-methoxy-1-naphthyl)ethyl]-2-morpholin-4-ium-4-yl-acetamide

SMILES c1cc2ccc(cc2c(c1)CCNC(=O)C[NH+]3CCOCC3)OC

Canonical_SMILES COc1ccc2c(c1)c(CCNC(=O)C[NH+]1CCOCC1)ccc2

InChI 1/C19H24N2O3/c1-23-17-6-5-15-3-2-4-16(18(15)13-17)7-8-20-19(22)14-21-9-11-24-12-10-21/h2-6,13H,7-12,14H2,1H3,(H,20,22)/p+1/fC19H25N2O3/h20-21H/q+1

InChI_3D 1S/C19H24N2O3/c1-23-17-6-5-15-3-2-4-16(18(15)13-17)7-8-20-19(22)14-21-9-11-24-12-10-21/h2-6,13H,7-12,14H2,1H3,(H,20,22)/p+1

AuxInfo 1/1/N:16,1,2,4,3,5,17,19,12,13,14,15,6,18,7,9,10,8,11,21,20,22,24,23/E:(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;;s12;s13;;s9;s11;s17;s12s13s18;s11s19;d11;s14s15;s10s16;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s20;/rC:5.8506,-6.4507,0;6.8356,-6.2751,0;8.1672,-5.1614,0;5.2049,-5.6797,0;8.5132,-4.218,0;6.8738,-3.6211,0;7.1824,-5.3354,0;6.5357,-4.5652,0;5.5442,-4.7331,0;7.8665,-3.4478,0;2.6331,-2.6058,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;7.5669,-1.7419,0;4.9022,-3.9665,0;1.9911,-1.8392,0;4.2601,-3.1998,0;.8675,-.4975,0;3.6181,-2.4331,0;2.2902,-3.5452,0;.8675,1.5129,0;8.2092,-2.5084,0;5.6798,-6.9206,0;7.1565,-6.6586,0;8.4881,-5.5448,0;4.7126,-5.7675,0;9.0057,-4.1318,0;6.5518,-3.2386,0;-.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;7.1837,-2.063,0;7.9502,-1.4208,0;7.2458,-1.3586,0;4.5189,-4.2875,0;5.2855,-3.6454,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.8768,-3.5208,0;4.6435,-2.8788,0;3.7896,-1.9635,0;.5465,-.8808,0;

Duplicates CHEMBL111464_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111464_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111464_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111464_p7.sdf

Formula	C₁₉H₂₅N₂O₃
MW	329.42
InChIKey	QZGWVMXBJDYKDJ-OLEBBLJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.3823
PSA	52
MR	98.8014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.81616
PM7_Total_Energy_ev	-3922.55874
PM7_Electronic_Energy_ev	-32818.23819
PM7_Dipole_Debye	11.00846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.878
PM7_LUMO_Energy_ev	-4.033
PM7_COSMO_Area_square_ang	330.99
PM7_COSMO_Volue_cubic_ang	419.26
PM7_Electron_Affinity_ev	4.033
PM7_Ionization_Energy_ev	10.878
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-7.4555
PM7_Electronigativity_ev	7.4555
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	8.12045
OPENEYE_Name	~{N}-[2-(7-methoxy-1-naphthyl)ethyl]-2-morpholin-4-ium-4-yl-acetamide
SMILES	c1cc2ccc(cc2c(c1)CCNC(=O)C[NH+]3CCOCC3)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCNC(=O)C[NH+]1CCOCC1)ccc2
InChI	1/C19H24N2O3/c1-23-17-6-5-15-3-2-4-16(18(15)13-17)7-8-20-19(22)14-21-9-11-24-12-10-21/h2-6,13H,7-12,14H2,1H3,(H,20,22)/p+1/fC19H25N2O3/h20-21H/q+1
InChI_3D	1S/C19H24N2O3/c1-23-17-6-5-15-3-2-4-16(18(15)13-17)7-8-20-19(22)14-21-9-11-24-12-10-21/h2-6,13H,7-12,14H2,1H3,(H,20,22)/p+1
AuxInfo	1/1/N:16,1,2,4,3,5,17,19,12,13,14,15,6,18,7,9,10,8,11,21,20,22,24,23/E:(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;;s12;s13;;s9;s11;s17;s12s13s18;s11s19;d11;s14s15;s10s16;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s20;/rC:5.8506,-6.4507,0;6.8356,-6.2751,0;8.1672,-5.1614,0;5.2049,-5.6797,0;8.5132,-4.218,0;6.8738,-3.6211,0;7.1824,-5.3354,0;6.5357,-4.5652,0;5.5442,-4.7331,0;7.8665,-3.4478,0;2.6331,-2.6058,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;7.5669,-1.7419,0;4.9022,-3.9665,0;1.9911,-1.8392,0;4.2601,-3.1998,0;.8675,-.4975,0;3.6181,-2.4331,0;2.2902,-3.5452,0;.8675,1.5129,0;8.2092,-2.5084,0;5.6798,-6.9206,0;7.1565,-6.6586,0;8.4881,-5.5448,0;4.7126,-5.7675,0;9.0057,-4.1318,0;6.5518,-3.2386,0;-.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;7.1837,-2.063,0;7.9502,-1.4208,0;7.2458,-1.3586,0;4.5189,-4.2875,0;5.2855,-3.6454,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.8768,-3.5208,0;4.6435,-2.8788,0;3.7896,-1.9635,0;.5465,-.8808,0;
Duplicates	CHEMBL111464_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111464_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111464_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111464_p7.sdf