CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198981_s0_p7 (2541935)

Formula C₁₄H₂₁N₂O₃

MW 265.33

InChIKey PHZJHNIBSKHDAM-AOTQGJQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

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 0.64

logP 1.8796

PSA 65.99

MR 77.7126

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.95808

PM7_Total_Energy_ev -3254.85484

PM7_Electronic_Energy_ev -21993.24735

PM7_Dipole_Debye 10.05924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.844

PM7_LUMO_Energy_ev -4.112

PM7_COSMO_Area_square_ang 306.57

PM7_COSMO_Volue_cubic_ang 330.63

PM7_Electron_Affinity_ev 4.112

PM7_Ionization_Energy_ev 10.844

PM7_Energy_Gap_ev 6.732

PM7_Global_Hardness_ev 3.366

PM7_Global_Softness_ev 0.29708853238265004

PM7_Chemical_Potential_ev -7.478

PM7_Electronigativity_ev 7.478

PM7_Back_Donation_Energy_ev -0.8415

PM7_Electrophilicity_ev 8.306667260843732

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

SMILES c1cc(ccc1C(=O)OCC[NH+]2CCOCC2C)N

Canonical_SMILES Nc1ccc(cc1)C(=O)OCC[N@@H+]1CCOC[C@H]1C

InChI 1/C14H20N2O3/c1-11-10-18-8-6-16(11)7-9-19-14(17)12-2-4-13(15)5-3-12/h2-5,11H,6-10,15H2,1H3/p+1/fC14H21N2O3/h16H/q+1

InChI_3D 1S/C14H20N2O3/c1-11-10-18-8-6-16(11)7-9-19-14(17)12-2-4-13(15)5-3-12/h2-5,11H,6-10,15H2,1H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,8,13,9,14,10,11,5,6,7,16,15,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:40cCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;s10;s11;;s13;s8s11s13;s6;d7;s9s10;s7s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s16;s16;s15;/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;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;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;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 CHEMBL5198981_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198981_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198981_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198981_s0_p7.sdf

Formula	C₁₄H₂₁N₂O₃
MW	265.33
InChIKey	PHZJHNIBSKHDAM-AOTQGJQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
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	0.64
logP	1.8796
PSA	65.99
MR	77.7126
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.95808
PM7_Total_Energy_ev	-3254.85484
PM7_Electronic_Energy_ev	-21993.24735
PM7_Dipole_Debye	10.05924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.844
PM7_LUMO_Energy_ev	-4.112
PM7_COSMO_Area_square_ang	306.57
PM7_COSMO_Volue_cubic_ang	330.63
PM7_Electron_Affinity_ev	4.112
PM7_Ionization_Energy_ev	10.844
PM7_Energy_Gap_ev	6.732
PM7_Global_Hardness_ev	3.366
PM7_Global_Softness_ev	0.29708853238265004
PM7_Chemical_Potential_ev	-7.478
PM7_Electronigativity_ev	7.478
PM7_Back_Donation_Energy_ev	-0.8415
PM7_Electrophilicity_ev	8.306667260843732
OPENEYE_Name	2-[(3~{R},4~{S})-3-methylmorpholin-4-ium-4-yl]ethyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCC[NH+]2CCOCC2C)N
Canonical_SMILES	Nc1ccc(cc1)C(=O)OCC[N@@H+]1CCOC[C@H]1C
InChI	1/C14H20N2O3/c1-11-10-18-8-6-16(11)7-9-19-14(17)12-2-4-13(15)5-3-12/h2-5,11H,6-10,15H2,1H3/p+1/fC14H21N2O3/h16H/q+1
InChI_3D	1S/C14H20N2O3/c1-11-10-18-8-6-16(11)7-9-19-14(17)12-2-4-13(15)5-3-12/h2-5,11H,6-10,15H2,1H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,8,13,9,14,10,11,5,6,7,16,15,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:40cCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;s10;s11;;s13;s8s11s13;s6;d7;s9s10;s7s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s16;s16;s15;/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;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;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;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	CHEMBL5198981_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198981_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198981_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198981_s0_p7.sdf