CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190898_s0_p7 (2533161)

Formula C₁₅H₂₃N₂O₃

MW 279.36

InChIKey UZTUVSVVRMSYQR-OUNKOWCLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.2681

PSA 65.99

MR 82.5196

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.38457

PM7_Total_Energy_ev -3404.93483

PM7_Electronic_Energy_ev -24318.73298

PM7_Dipole_Debye 10.96694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.817

PM7_LUMO_Energy_ev -3.958

PM7_COSMO_Area_square_ang 318.8

PM7_COSMO_Volue_cubic_ang 353.43

PM7_Electron_Affinity_ev 3.958

PM7_Ionization_Energy_ev 10.817

PM7_Energy_Gap_ev 6.859

PM7_Global_Hardness_ev 3.4295

PM7_Global_Softness_ev 0.291587694999271

PM7_Chemical_Potential_ev -7.3875

PM7_Electronigativity_ev 7.3875

PM7_Back_Donation_Energy_ev -0.857375

PM7_Electrophilicity_ev 7.95672200758128

OPENEYE_Name 2-[(3~{R},5~{S})-3,5-dimethylmorpholin-4-ium-4-yl]ethyl 4-aminobenzoate

SMILES c1cc(ccc1C(=O)OCC[NH+]2C(COCC2C)C)N

Canonical_SMILES C[C@@H]1COC[C@@H]([N@H+]1CCOC(=O)c1ccc(cc1)N)C

InChI 1/C15H22N2O3/c1-11-9-19-10-12(2)17(11)7-8-20-15(18)13-3-5-14(16)6-4-13/h3-6,11-12H,7-10,16H2,1-2H3/p+1/fC15H23N2O3/h17H/q+1

InChI_3D 1S/C15H22N2O3/c1-11-9-19-10-12(2)17(11)7-8-20-15(18)13-3-5-14(16)6-4-13/h3-6,11-12H,7-10,16H2,1-2H3/p+1/t11-,12+

AuxInfo 1/1/N:12,13,1,2,3,4,14,15,8,9,10,11,5,6,7,17,16,18,19,20/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s11;;s14;s10s11s14;s6;d7;s8s9;s7s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s16;/rC:5.8867,-3.7909,0;4.5565,-4.9049,0;6.5321,-4.5616,0;5.2019,-5.6755,0;4.9022,-3.9665,0;6.193,-5.5078,0;4.2601,-3.1998,0;0,1.0052,0;1.735,1.0052,0;;1.735,0,0;-.5954,-1.6456,0;3.4587,.3022,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;6.835,-6.2744,0;4.6031,-2.2604,0;.8675,1.5129,0;3.2752,-3.3725,0;6.0575,-3.321,0;4.0639,-4.9905,0;7.0243,-4.4738,0;5.0291,-6.1447,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.4925,.0863,0;1.9051,-.4702,0;-.1252,-1.8157,0;-.7655,-2.1158,0;-1.0655,-1.4755,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;7.3275,-6.1881,0;6.6635,-6.7441,0;.5465,-.8808,0;

Duplicates CHEMBL5190898_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190898_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190898_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190898_s0_p7.sdf

Formula	C₁₅H₂₃N₂O₃
MW	279.36
InChIKey	UZTUVSVVRMSYQR-OUNKOWCLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.2681
PSA	65.99
MR	82.5196
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.38457
PM7_Total_Energy_ev	-3404.93483
PM7_Electronic_Energy_ev	-24318.73298
PM7_Dipole_Debye	10.96694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.817
PM7_LUMO_Energy_ev	-3.958
PM7_COSMO_Area_square_ang	318.8
PM7_COSMO_Volue_cubic_ang	353.43
PM7_Electron_Affinity_ev	3.958
PM7_Ionization_Energy_ev	10.817
PM7_Energy_Gap_ev	6.859
PM7_Global_Hardness_ev	3.4295
PM7_Global_Softness_ev	0.291587694999271
PM7_Chemical_Potential_ev	-7.3875
PM7_Electronigativity_ev	7.3875
PM7_Back_Donation_Energy_ev	-0.857375
PM7_Electrophilicity_ev	7.95672200758128
OPENEYE_Name	2-[(3~{R},5~{S})-3,5-dimethylmorpholin-4-ium-4-yl]ethyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCC[NH+]2C(COCC2C)C)N
Canonical_SMILES	C[C@@H]1COC[C@@H]([N@H+]1CCOC(=O)c1ccc(cc1)N)C
InChI	1/C15H22N2O3/c1-11-9-19-10-12(2)17(11)7-8-20-15(18)13-3-5-14(16)6-4-13/h3-6,11-12H,7-10,16H2,1-2H3/p+1/fC15H23N2O3/h17H/q+1
InChI_3D	1S/C15H22N2O3/c1-11-9-19-10-12(2)17(11)7-8-20-15(18)13-3-5-14(16)6-4-13/h3-6,11-12H,7-10,16H2,1-2H3/p+1/t11-,12+
AuxInfo	1/1/N:12,13,1,2,3,4,14,15,8,9,10,11,5,6,7,17,16,18,19,20/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s11;;s14;s10s11s14;s6;d7;s8s9;s7s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s16;/rC:5.8867,-3.7909,0;4.5565,-4.9049,0;6.5321,-4.5616,0;5.2019,-5.6755,0;4.9022,-3.9665,0;6.193,-5.5078,0;4.2601,-3.1998,0;0,1.0052,0;1.735,1.0052,0;;1.735,0,0;-.5954,-1.6456,0;3.4587,.3022,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;6.835,-6.2744,0;4.6031,-2.2604,0;.8675,1.5129,0;3.2752,-3.3725,0;6.0575,-3.321,0;4.0639,-4.9905,0;7.0243,-4.4738,0;5.0291,-6.1447,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.4925,.0863,0;1.9051,-.4702,0;-.1252,-1.8157,0;-.7655,-2.1158,0;-1.0655,-1.4755,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;7.3275,-6.1881,0;6.6635,-6.7441,0;.5465,-.8808,0;
Duplicates	CHEMBL5190898_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190898_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190898_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190898_s0_p7.sdf